Starting phenix.real_space_refine on Wed Mar 20 10:58:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8adl_15364/03_2024/8adl_15364.pdb" } resolution = 2.95 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.037 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 28 6.06 5 S 536 5.16 5 C 63176 2.51 5 N 16788 2.21 5 O 18444 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 825": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 825": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 1405": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 98972 Number of models: 1 Model: "" Number of chains: 30 Chain: "C" Number of atoms: 6344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 782, 6344 Classifications: {'peptide': 782} Link IDs: {'PCIS': 1, 'PTRANS': 41, 'TRANS': 739} Chain breaks: 8 Chain: "E" Number of atoms: 2438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2438 Classifications: {'peptide': 307} Link IDs: {'PTRANS': 11, 'TRANS': 295} Chain breaks: 1 Chain: "G" Number of atoms: 6332 Number of conformers: 1 Conformer: "" Number of residues, atoms: 786, 6332 Classifications: {'peptide': 786} Link IDs: {'PTRANS': 26, 'TRANS': 759} Chain breaks: 9 Chain: "H" Number of atoms: 2252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2252 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 10, 'TRANS': 275} Chain breaks: 1 Chain: "A" Number of atoms: 5039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 633, 5039 Classifications: {'peptide': 633} Link IDs: {'PTRANS': 24, 'TRANS': 608} Chain breaks: 9 Chain: "B" Number of atoms: 6450 Number of conformers: 1 Conformer: "" Number of residues, atoms: 801, 6450 Classifications: {'peptide': 801} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 773} Chain breaks: 9 Chain: "D" Number of atoms: 2457 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2457 Classifications: {'peptide': 310} Link IDs: {'PTRANS': 11, 'TRANS': 298} Chain breaks: 1 Chain: "F" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2469 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 11, 'TRANS': 299} Chain breaks: 1 Chain: "Q" Number of atoms: 6344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 782, 6344 Classifications: {'peptide': 782} Link IDs: {'PCIS': 1, 'PTRANS': 41, 'TRANS': 739} Chain breaks: 8 Chain: "M" Number of atoms: 2438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2438 Classifications: {'peptide': 307} Link IDs: {'PTRANS': 11, 'TRANS': 295} Chain breaks: 1 Chain: "O" Number of atoms: 6332 Number of conformers: 1 Conformer: "" Number of residues, atoms: 786, 6332 Classifications: {'peptide': 786} Link IDs: {'PTRANS': 26, 'TRANS': 759} Chain breaks: 9 Chain: "P" Number of atoms: 2252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2252 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 10, 'TRANS': 275} Chain breaks: 1 Chain: "I" Number of atoms: 5039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 633, 5039 Classifications: {'peptide': 633} Link IDs: {'PTRANS': 24, 'TRANS': 608} Chain breaks: 9 Chain: "J" Number of atoms: 6450 Number of conformers: 1 Conformer: "" Number of residues, atoms: 801, 6450 Classifications: {'peptide': 801} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 773} Chain breaks: 9 Chain: "L" Number of atoms: 2457 Number of conformers: 1 Conformer: "" Number of residues, atoms: 310, 2457 Classifications: {'peptide': 310} Link IDs: {'PTRANS': 11, 'TRANS': 298} Chain breaks: 1 Chain: "N" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2469 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 11, 'TRANS': 299} Chain breaks: 1 Chain: "U" Number of atoms: 4641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 563, 4641 Classifications: {'peptide': 563} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 535} Chain breaks: 6 Chain: "W" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 938, 7762 Classifications: {'peptide': 938} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 898} Chain breaks: 11 Chain: "S" Number of atoms: 3288 Number of conformers: 1 Conformer: "" Number of residues, atoms: 402, 3288 Classifications: {'peptide': 402} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 373} Chain breaks: 3 Chain: "V" Number of atoms: 4641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 563, 4641 Classifications: {'peptide': 563} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 535} Chain breaks: 6 Chain: "X" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 938, 7762 Classifications: {'peptide': 938} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 898} Chain breaks: 11 Chain: "T" Number of atoms: 3288 Number of conformers: 1 Conformer: "" Number of residues, atoms: 402, 3288 Classifications: {'peptide': 402} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 373} Chain breaks: 3 Chain: "C" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "A" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "Q" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "J" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5963 SG CYS C1098 148.231 70.026 204.182 1.00 62.26 S ATOM 5989 SG CYS C1101 147.595 73.759 204.762 1.00103.47 S ATOM 6158 SG CYS C1123 147.997 72.510 201.242 1.00 83.31 S ATOM 6078 SG CYS C1112 151.999 57.105 201.963 1.00108.64 S ATOM 6096 SG CYS C1115 153.459 59.151 205.003 1.00 96.84 S ATOM 6287 SG CYS C1140 155.708 56.891 202.962 1.00116.64 S ATOM 6301 SG CYS C1142 154.068 60.075 201.533 1.00104.13 S ATOM 6096 SG CYS C1115 153.459 59.151 205.003 1.00 96.84 S ATOM 6254 SG CYS C1134 154.555 62.861 204.839 1.00 77.58 S ATOM 6277 SG CYS C1138 156.652 60.314 206.767 1.00130.73 S ATOM 14704 SG CYS G 953 136.618 58.838 189.357 1.00 95.99 S ATOM 14723 SG CYS G 956 137.979 56.763 186.319 1.00105.02 S ATOM 14518 SG CYS G 881 136.461 46.763 205.004 1.00125.66 S ATOM 14541 SG CYS G 884 137.962 43.994 206.870 1.00124.99 S ATOM 14630 SG CYS G 943 139.135 44.702 203.219 1.00109.29 S ATOM 14653 SG CYS G 946 135.889 43.073 203.770 1.00125.07 S ATOM 14870 SG CYS G1005 134.773 65.665 201.913 1.00 96.27 S ATOM 14890 SG CYS G1008 131.918 63.887 200.331 1.00 85.41 S ATOM 15091 SG CYS G1034 131.385 67.443 201.697 1.00104.75 S ATOM 15106 SG CYS G1036 133.465 66.855 198.561 1.00 82.40 S ATOM 14890 SG CYS G1008 131.918 63.887 200.331 1.00 85.41 S ATOM 15047 SG CYS G1027 130.482 63.632 196.769 1.00 60.92 S ATOM 15078 SG CYS G1032 128.130 64.077 199.808 1.00115.02 S ATOM 22029 SG CYS A1293 78.056 129.551 163.678 1.00 77.68 S ATOM 22050 SG CYS A1296 80.687 131.776 162.190 1.00 94.36 S ATOM 22225 SG CYS A1318 81.272 130.412 165.656 1.00 80.69 S ATOM 21652 SG CYS A1246 67.333 122.401 150.898 1.00 92.76 S ATOM 21678 SG CYS A1249 64.754 121.365 148.337 1.00 76.43 S ATOM 21955 SG CYS A1283 68.337 120.408 147.799 1.00 88.74 S ATOM 21975 SG CYS A1286 67.352 124.093 147.541 1.00101.18 S ATOM 22162 SG CYS A1310 67.139 126.823 167.941 1.00 91.26 S ATOM 22342 SG CYS A1331 69.090 130.024 167.851 1.00 89.56 S ATOM 22363 SG CYS A1335 65.186 130.155 167.732 1.00106.58 S ATOM 28100 SG CYS B 881 61.866 108.108 163.106 1.00119.17 S ATOM 28123 SG CYS B 884 58.858 108.016 160.867 1.00 99.02 S ATOM 28233 SG CYS B 943 58.888 110.446 163.757 1.00103.11 S ATOM 28256 SG CYS B 946 58.574 106.704 164.424 1.00102.37 S ATOM 28601 SG CYS B1005 81.239 115.536 158.576 1.00 96.33 S ATOM 28621 SG CYS B1008 81.010 111.814 158.692 1.00 74.84 S ATOM 28822 SG CYS B1034 84.008 113.473 156.933 1.00 98.80 S ATOM 28837 SG CYS B1036 83.799 113.636 160.649 1.00 64.22 S ATOM 28307 SG CYS B 953 77.946 109.443 170.621 1.00 79.25 S ATOM 28326 SG CYS B 956 77.084 107.724 174.010 1.00107.38 S ATOM 28621 SG CYS B1008 81.010 111.814 158.692 1.00 74.84 S ATOM 28778 SG CYS B1027 82.396 109.370 161.329 1.00 91.31 S ATOM 28809 SG CYS B1032 82.799 108.543 157.558 1.00107.42 S ATOM 39744 SG CYS Q1098 131.987 216.027 204.177 1.00 72.07 S ATOM 39770 SG CYS Q1101 132.628 212.291 204.759 1.00100.14 S ATOM 39939 SG CYS Q1123 132.221 213.536 201.237 1.00 86.38 S ATOM 39859 SG CYS Q1112 128.248 228.926 201.960 1.00109.41 S ATOM 39877 SG CYS Q1115 126.790 226.883 204.991 1.00 97.40 S ATOM 40068 SG CYS Q1140 124.528 229.143 202.935 1.00120.80 S ATOM 40082 SG CYS Q1142 126.167 225.968 201.513 1.00104.96 S ATOM 39877 SG CYS Q1115 126.790 226.883 204.991 1.00 97.40 S ATOM 40035 SG CYS Q1134 125.679 223.179 204.834 1.00 81.49 S ATOM 40058 SG CYS Q1138 123.576 225.736 206.738 1.00131.17 S ATOM 48485 SG CYS O 953 143.630 227.209 189.374 1.00 97.58 S ATOM 48504 SG CYS O 956 142.273 229.284 186.328 1.00103.55 S ATOM 48299 SG CYS O 881 143.780 239.303 205.009 1.00125.36 S ATOM 48322 SG CYS O 884 142.279 242.078 206.867 1.00129.80 S ATOM 48411 SG CYS O 943 141.119 241.371 203.223 1.00112.40 S ATOM 48434 SG CYS O 946 144.358 243.017 203.781 1.00127.32 S ATOM 48651 SG CYS O1005 145.469 220.392 201.874 1.00100.23 S ATOM 48671 SG CYS O1008 148.326 222.162 200.301 1.00 87.42 S ATOM 48872 SG CYS O1034 148.853 218.606 201.664 1.00107.20 S ATOM 48887 SG CYS O1036 146.765 219.177 198.529 1.00 82.62 S ATOM 48671 SG CYS O1008 148.326 222.162 200.301 1.00 87.42 S ATOM 48828 SG CYS O1027 149.763 222.414 196.742 1.00 61.72 S ATOM 48859 SG CYS O1032 152.116 221.963 199.777 1.00114.04 S ATOM 55810 SG CYS I1293 202.164 156.538 163.676 1.00 74.85 S ATOM 55831 SG CYS I1296 199.552 154.292 162.189 1.00 94.53 S ATOM 56006 SG CYS I1318 198.944 155.645 165.643 1.00 78.35 S ATOM 55433 SG CYS I1246 212.870 163.638 150.888 1.00 93.31 S ATOM 55459 SG CYS I1249 215.449 164.669 148.336 1.00 82.61 S ATOM 55736 SG CYS I1283 211.874 165.668 147.789 1.00 87.98 S ATOM 55756 SG CYS I1286 212.853 161.984 147.503 1.00 99.78 S ATOM 55943 SG CYS I1310 213.093 159.236 167.931 1.00 94.29 S ATOM 56123 SG CYS I1331 211.146 156.041 167.875 1.00 86.86 S ATOM 56144 SG CYS I1335 215.045 155.911 167.746 1.00106.36 S ATOM 61881 SG CYS J 881 218.374 177.959 163.112 1.00120.44 S ATOM 61904 SG CYS J 884 221.374 178.045 160.874 1.00103.50 S ATOM 62014 SG CYS J 943 221.344 175.607 163.768 1.00105.91 S ATOM 62037 SG CYS J 946 221.669 179.343 164.440 1.00105.78 S ATOM 62382 SG CYS J1005 198.995 170.525 158.551 1.00 97.26 S ATOM 62402 SG CYS J1008 199.229 174.230 158.675 1.00 77.21 S ATOM 62603 SG CYS J1034 196.209 172.572 156.932 1.00100.99 S ATOM 62618 SG CYS J1036 196.440 172.420 160.650 1.00 66.27 S ATOM 62088 SG CYS J 953 202.297 176.619 170.634 1.00 76.53 S ATOM 62107 SG CYS J 956 203.163 178.324 174.026 1.00106.98 S ATOM 62402 SG CYS J1008 199.229 174.230 158.675 1.00 77.21 S ATOM 62559 SG CYS J1027 197.793 176.632 161.308 1.00 90.13 S ATOM 62590 SG CYS J1032 197.426 177.475 157.539 1.00109.02 S Time building chain proxies: 40.68, per 1000 atoms: 0.41 Number of scatterers: 98972 At special positions: 0 Unit cell: (280.962, 288.222, 260.634, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 28 29.99 S 536 16.00 O 18444 8.00 N 16788 7.00 C 63176 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: 28.68 Conformation dependent library (CDL) restraints added in 13.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1401 " pdb="ZN ZN A1401 " - pdb=" ND1 HIS A1315 " pdb="ZN ZN A1401 " - pdb=" SG CYS A1296 " pdb="ZN ZN A1401 " - pdb=" SG CYS A1293 " pdb="ZN ZN A1401 " - pdb=" SG CYS A1318 " pdb=" ZN A1402 " pdb="ZN ZN A1402 " - pdb=" SG CYS A1283 " pdb="ZN ZN A1402 " - pdb=" SG CYS A1246 " pdb="ZN ZN A1402 " - pdb=" SG CYS A1249 " pdb="ZN ZN A1402 " - pdb=" SG CYS A1286 " pdb=" ZN A1403 " pdb="ZN ZN A1403 " - pdb=" ND1 HIS A1312 " pdb="ZN ZN A1403 " - pdb=" SG CYS A1310 " pdb="ZN ZN A1403 " - pdb=" SG CYS A1331 " pdb="ZN ZN A1403 " - pdb=" SG CYS A1335 " pdb=" ZN B1101 " pdb="ZN ZN B1101 " - pdb=" SG CYS B 884 " pdb="ZN ZN B1101 " - pdb=" SG CYS B 881 " pdb="ZN ZN B1101 " - pdb=" SG CYS B 946 " pdb="ZN ZN B1101 " - pdb=" SG CYS B 943 " pdb=" ZN B1102 " pdb="ZN ZN B1102 " - pdb=" SG CYS B1005 " pdb="ZN ZN B1102 " - pdb=" SG CYS B1036 " pdb="ZN ZN B1102 " - pdb=" SG CYS B1008 " pdb="ZN ZN B1102 " - pdb=" SG CYS B1034 " pdb=" ZN B1103 " pdb="ZN ZN B1103 " - pdb=" ND1 HIS B1016 " pdb="ZN ZN B1103 " - pdb=" ND1 HIS B1013 " pdb="ZN ZN B1103 " - pdb=" SG CYS B 953 " pdb="ZN ZN B1103 " - pdb=" SG CYS B 956 " pdb=" ZN B1104 " pdb="ZN ZN B1104 " - pdb=" ND1 HIS B1010 " pdb="ZN ZN B1104 " - pdb=" SG CYS B1027 " pdb="ZN ZN B1104 " - pdb=" SG CYS B1008 " pdb="ZN ZN B1104 " - pdb=" SG CYS B1032 " pdb=" ZN C1201 " pdb="ZN ZN C1201 " - pdb=" ND1 HIS C1120 " pdb="ZN ZN C1201 " - pdb=" SG CYS C1101 " pdb="ZN ZN C1201 " - pdb=" SG CYS C1123 " pdb="ZN ZN C1201 " - pdb=" SG CYS C1098 " pdb=" ZN C1202 " pdb="ZN ZN C1202 " - pdb=" SG CYS C1142 " pdb="ZN ZN C1202 " - pdb=" SG CYS C1115 " pdb="ZN ZN C1202 " - pdb=" SG CYS C1112 " pdb="ZN ZN C1202 " - pdb=" SG CYS C1140 " pdb=" ZN C1203 " pdb="ZN ZN C1203 " - pdb=" ND1 HIS C1117 " pdb="ZN ZN C1203 " - pdb=" SG CYS C1138 " pdb="ZN ZN C1203 " - pdb=" SG CYS C1134 " pdb="ZN ZN C1203 " - pdb=" SG CYS C1115 " pdb=" ZN G1101 " pdb="ZN ZN G1101 " - pdb=" ND1 HIS G1016 " pdb="ZN ZN G1101 " - pdb=" ND1 HIS G1013 " pdb="ZN ZN G1101 " - pdb=" SG CYS G 956 " pdb="ZN ZN G1101 " - pdb=" SG CYS G 953 " pdb=" ZN G1102 " pdb="ZN ZN G1102 " - pdb=" SG CYS G 881 " pdb="ZN ZN G1102 " - pdb=" SG CYS G 943 " pdb="ZN ZN G1102 " - pdb=" SG CYS G 884 " pdb="ZN ZN G1102 " - pdb=" SG CYS G 946 " pdb=" ZN G1103 " pdb="ZN ZN G1103 " - pdb=" SG CYS G1008 " pdb="ZN ZN G1103 " - pdb=" SG CYS G1036 " pdb="ZN ZN G1103 " - pdb=" SG CYS G1005 " pdb="ZN ZN G1103 " - pdb=" SG CYS G1034 " pdb=" ZN G1104 " pdb="ZN ZN G1104 " - pdb=" ND1 HIS G1010 " pdb="ZN ZN G1104 " - pdb=" SG CYS G1008 " pdb="ZN ZN G1104 " - pdb=" SG CYS G1032 " pdb="ZN ZN G1104 " - pdb=" SG CYS G1027 " pdb=" ZN I1401 " pdb="ZN ZN I1401 " - pdb=" ND1 HIS I1315 " pdb="ZN ZN I1401 " - pdb=" SG CYS I1296 " pdb="ZN ZN I1401 " - pdb=" SG CYS I1293 " pdb="ZN ZN I1401 " - pdb=" SG CYS I1318 " pdb=" ZN I1402 " pdb="ZN ZN I1402 " - pdb=" SG CYS I1249 " pdb="ZN ZN I1402 " - pdb=" SG CYS I1246 " pdb="ZN ZN I1402 " - pdb=" SG CYS I1283 " pdb="ZN ZN I1402 " - pdb=" SG CYS I1286 " pdb=" ZN I1403 " pdb="ZN ZN I1403 " - pdb=" ND1 HIS I1312 " pdb="ZN ZN I1403 " - pdb=" SG CYS I1310 " pdb="ZN ZN I1403 " - pdb=" SG CYS I1331 " pdb="ZN ZN I1403 " - pdb=" SG CYS I1335 " pdb=" ZN J1101 " pdb="ZN ZN J1101 " - pdb=" SG CYS J 884 " pdb="ZN ZN J1101 " - pdb=" SG CYS J 943 " pdb="ZN ZN J1101 " - pdb=" SG CYS J 881 " pdb="ZN ZN J1101 " - pdb=" SG CYS J 946 " pdb=" ZN J1102 " pdb="ZN ZN J1102 " - pdb=" SG CYS J1005 " pdb="ZN ZN J1102 " - pdb=" SG CYS J1036 " pdb="ZN ZN J1102 " - pdb=" SG CYS J1008 " pdb="ZN ZN J1102 " - pdb=" SG CYS J1034 " pdb=" ZN J1103 " pdb="ZN ZN J1103 " - pdb=" ND1 HIS J1016 " pdb="ZN ZN J1103 " - pdb=" ND1 HIS J1013 " pdb="ZN ZN J1103 " - pdb=" SG CYS J 953 " pdb="ZN ZN J1103 " - pdb=" SG CYS J 956 " pdb=" ZN J1104 " pdb="ZN ZN J1104 " - pdb=" ND1 HIS J1010 " pdb="ZN ZN J1104 " - pdb=" SG CYS J1027 " pdb="ZN ZN J1104 " - pdb=" SG CYS J1008 " pdb="ZN ZN J1104 " - pdb=" SG CYS J1032 " pdb=" ZN O1101 " pdb="ZN ZN O1101 " - pdb=" ND1 HIS O1016 " pdb="ZN ZN O1101 " - pdb=" ND1 HIS O1013 " pdb="ZN ZN O1101 " - pdb=" SG CYS O 953 " pdb="ZN ZN O1101 " - pdb=" SG CYS O 956 " pdb=" ZN O1102 " pdb="ZN ZN O1102 " - pdb=" SG CYS O 943 " pdb="ZN ZN O1102 " - pdb=" SG CYS O 884 " pdb="ZN ZN O1102 " - pdb=" SG CYS O 881 " pdb="ZN ZN O1102 " - pdb=" SG CYS O 946 " pdb=" ZN O1103 " pdb="ZN ZN O1103 " - pdb=" SG CYS O1008 " pdb="ZN ZN O1103 " - pdb=" SG CYS O1005 " pdb="ZN ZN O1103 " - pdb=" SG CYS O1036 " pdb="ZN ZN O1103 " - pdb=" SG CYS O1034 " pdb=" ZN O1104 " pdb="ZN ZN O1104 " - pdb=" ND1 HIS O1010 " pdb="ZN ZN O1104 " - pdb=" SG CYS O1008 " pdb="ZN ZN O1104 " - pdb=" SG CYS O1032 " pdb="ZN ZN O1104 " - pdb=" SG CYS O1027 " pdb=" ZN Q1201 " pdb="ZN ZN Q1201 " - pdb=" ND1 HIS Q1120 " pdb="ZN ZN Q1201 " - pdb=" SG CYS Q1101 " pdb="ZN ZN Q1201 " - pdb=" SG CYS Q1123 " pdb="ZN ZN Q1201 " - pdb=" SG CYS Q1098 " pdb=" ZN Q1202 " pdb="ZN ZN Q1202 " - pdb=" SG CYS Q1142 " pdb="ZN ZN Q1202 " - pdb=" SG CYS Q1115 " pdb="ZN ZN Q1202 " - pdb=" SG CYS Q1112 " pdb="ZN ZN Q1202 " - pdb=" SG CYS Q1140 " pdb=" ZN Q1203 " pdb="ZN ZN Q1203 " - pdb=" ND1 HIS Q1117 " pdb="ZN ZN Q1203 " - pdb=" SG CYS Q1138 " pdb="ZN ZN Q1203 " - pdb=" SG CYS Q1134 " pdb="ZN ZN Q1203 " - pdb=" SG CYS Q1115 " Number of angles added : 116 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23276 Finding SS restraints... Secondary structure from input PDB file: 343 helices and 172 sheets defined 29.4% alpha, 22.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.75 Creating SS restraints... Processing helix chain 'C' and resid 267 through 271 removed outlier: 3.601A pdb=" N ALA C 271 " --> pdb=" O GLY C 268 " (cutoff:3.500A) Processing helix chain 'C' and resid 341 through 348 Processing helix chain 'C' and resid 401 through 407 Processing helix chain 'C' and resid 429 through 441 Processing helix chain 'C' and resid 503 through 524 removed outlier: 3.936A pdb=" N SER C 524 " --> pdb=" O LYS C 520 " (cutoff:3.500A) Processing helix chain 'C' and resid 529 through 537 Processing helix chain 'C' and resid 781 through 784 Processing helix chain 'C' and resid 787 through 792 removed outlier: 3.772A pdb=" N ALA C 791 " --> pdb=" O ARG C 787 " (cutoff:3.500A) Processing helix chain 'C' and resid 800 through 815 removed outlier: 3.846A pdb=" N ALA C 805 " --> pdb=" O PRO C 801 " (cutoff:3.500A) Processing helix chain 'C' and resid 817 through 831 Processing helix chain 'C' and resid 838 through 846 removed outlier: 4.089A pdb=" N THR C 842 " --> pdb=" O ASP C 838 " (cutoff:3.500A) Processing helix chain 'C' and resid 851 through 865 Processing helix chain 'C' and resid 867 through 881 Processing helix chain 'C' and resid 1004 through 1011 Processing helix chain 'C' and resid 1025 through 1040 Processing helix chain 'C' and resid 1042 through 1061 removed outlier: 4.088A pdb=" N ARG C1046 " --> pdb=" O LEU C1042 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VAL C1047 " --> pdb=" O PRO C1043 " (cutoff:3.500A) Processing helix chain 'C' and resid 1090 through 1096 removed outlier: 4.495A pdb=" N ARG C1096 " --> pdb=" O LYS C1092 " (cutoff:3.500A) Processing helix chain 'C' and resid 1121 through 1128 Processing helix chain 'C' and resid 1141 through 1146 Processing helix chain 'E' and resid 65 through 69 Processing helix chain 'G' and resid 39 through 43 Processing helix chain 'G' and resid 182 through 184 No H-bonds generated for 'chain 'G' and resid 182 through 184' Processing helix chain 'G' and resid 268 through 273 removed outlier: 3.605A pdb=" N ASP G 273 " --> pdb=" O ARG G 269 " (cutoff:3.500A) Processing helix chain 'G' and resid 378 through 380 No H-bonds generated for 'chain 'G' and resid 378 through 380' Processing helix chain 'G' and resid 498 through 506 Processing helix chain 'G' and resid 506 through 518 Processing helix chain 'G' and resid 522 through 532 Processing helix chain 'G' and resid 540 through 558 Processing helix chain 'G' and resid 572 through 579 Processing helix chain 'G' and resid 596 through 609 Processing helix chain 'G' and resid 629 through 640 removed outlier: 3.729A pdb=" N ARG G 634 " --> pdb=" O TYR G 630 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N LEU G 635 " --> pdb=" O VAL G 631 " (cutoff:3.500A) Processing helix chain 'G' and resid 645 through 660 Processing helix chain 'G' and resid 661 through 673 Processing helix chain 'G' and resid 674 through 683 Processing helix chain 'G' and resid 687 through 699 removed outlier: 3.610A pdb=" N ARG G 691 " --> pdb=" O LYS G 687 " (cutoff:3.500A) Processing helix chain 'G' and resid 710 through 723 Processing helix chain 'G' and resid 725 through 737 Processing helix chain 'G' and resid 740 through 745 removed outlier: 3.836A pdb=" N TYR G 745 " --> pdb=" O TRP G 741 " (cutoff:3.500A) Processing helix chain 'G' and resid 750 through 761 removed outlier: 3.564A pdb=" N PHE G 761 " --> pdb=" O VAL G 757 " (cutoff:3.500A) Processing helix chain 'G' and resid 763 through 782 removed outlier: 4.028A pdb=" N THR G 769 " --> pdb=" O THR G 765 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLU G 780 " --> pdb=" O SER G 776 " (cutoff:3.500A) Processing helix chain 'G' and resid 783 through 785 No H-bonds generated for 'chain 'G' and resid 783 through 785' Processing helix chain 'G' and resid 786 through 791 Processing helix chain 'G' and resid 793 through 808 Processing helix chain 'G' and resid 809 through 818 removed outlier: 3.742A pdb=" N ALA G 813 " --> pdb=" O ASP G 809 " (cutoff:3.500A) Processing helix chain 'G' and resid 820 through 825 Processing helix chain 'G' and resid 827 through 844 removed outlier: 3.713A pdb=" N ASP G 831 " --> pdb=" O ASP G 827 " (cutoff:3.500A) Processing helix chain 'G' and resid 846 through 861 Processing helix chain 'G' and resid 1013 through 1022 Processing helix chain 'H' and resid 109 through 113 removed outlier: 3.614A pdb=" N GLY H 113 " --> pdb=" O HIS H 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 522 No H-bonds generated for 'chain 'A' and resid 520 through 522' Processing helix chain 'A' and resid 524 through 529 removed outlier: 3.698A pdb=" N ASN A 528 " --> pdb=" O THR A 524 " (cutoff:3.500A) Processing helix chain 'A' and resid 664 through 678 Processing helix chain 'A' and resid 695 through 706 Processing helix chain 'A' and resid 837 through 864 removed outlier: 3.747A pdb=" N ILE A 864 " --> pdb=" O VAL A 860 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 890 removed outlier: 3.586A pdb=" N PHE A 870 " --> pdb=" O ASP A 866 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ILE A 872 " --> pdb=" O THR A 868 " (cutoff:3.500A) Processing helix chain 'A' and resid 1160 through 1176 Processing helix chain 'A' and resid 1177 through 1188 Processing helix chain 'A' and resid 1196 through 1214 Processing helix chain 'A' and resid 1217 through 1226 removed outlier: 3.854A pdb=" N TYR A1226 " --> pdb=" O ASP A1222 " (cutoff:3.500A) Processing helix chain 'A' and resid 1255 through 1269 Processing helix chain 'A' and resid 1274 through 1278 Processing helix chain 'A' and resid 1315 through 1325 Processing helix chain 'B' and resid 39 through 41 No H-bonds generated for 'chain 'B' and resid 39 through 41' Processing helix chain 'B' and resid 182 through 184 No H-bonds generated for 'chain 'B' and resid 182 through 184' Processing helix chain 'B' and resid 268 through 273 Processing helix chain 'B' and resid 498 through 505 Processing helix chain 'B' and resid 506 through 518 removed outlier: 3.777A pdb=" N ARG B 512 " --> pdb=" O SER B 508 " (cutoff:3.500A) Processing helix chain 'B' and resid 522 through 532 Processing helix chain 'B' and resid 540 through 558 Processing helix chain 'B' and resid 572 through 578 Processing helix chain 'B' and resid 596 through 609 removed outlier: 3.659A pdb=" N ILE B 607 " --> pdb=" O GLU B 603 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE B 608 " --> pdb=" O MET B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 630 through 640 Processing helix chain 'B' and resid 645 through 659 removed outlier: 3.615A pdb=" N ASN B 659 " --> pdb=" O ILE B 655 " (cutoff:3.500A) Processing helix chain 'B' and resid 661 through 672 Processing helix chain 'B' and resid 674 through 683 Processing helix chain 'B' and resid 687 through 699 Processing helix chain 'B' and resid 710 through 723 Processing helix chain 'B' and resid 725 through 736 removed outlier: 3.692A pdb=" N ALA B 736 " --> pdb=" O PHE B 732 " (cutoff:3.500A) Processing helix chain 'B' and resid 739 through 743 removed outlier: 3.955A pdb=" N ASP B 742 " --> pdb=" O ASP B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 750 through 759 removed outlier: 3.628A pdb=" N VAL B 757 " --> pdb=" O GLU B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 763 through 782 removed outlier: 3.952A pdb=" N THR B 768 " --> pdb=" O ASP B 764 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR B 769 " --> pdb=" O THR B 765 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLU B 780 " --> pdb=" O SER B 776 " (cutoff:3.500A) Processing helix chain 'B' and resid 783 through 785 No H-bonds generated for 'chain 'B' and resid 783 through 785' Processing helix chain 'B' and resid 786 through 791 Processing helix chain 'B' and resid 793 through 808 Processing helix chain 'B' and resid 809 through 818 Processing helix chain 'B' and resid 820 through 825 removed outlier: 3.505A pdb=" N PHE B 825 " --> pdb=" O SER B 821 " (cutoff:3.500A) Processing helix chain 'B' and resid 827 through 844 removed outlier: 3.737A pdb=" N ASP B 831 " --> pdb=" O ASP B 827 " (cutoff:3.500A) Processing helix chain 'B' and resid 846 through 860 Processing helix chain 'B' and resid 989 through 999 Processing helix chain 'B' and resid 1013 through 1021 Processing helix chain 'D' and resid 118 through 122 Processing helix chain 'F' and resid 65 through 69 removed outlier: 3.513A pdb=" N GLY F 69 " --> pdb=" O PRO F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 118 through 122 Processing helix chain 'Q' and resid 267 through 271 removed outlier: 3.596A pdb=" N ALA Q 271 " --> pdb=" O GLY Q 268 " (cutoff:3.500A) Processing helix chain 'Q' and resid 341 through 348 Processing helix chain 'Q' and resid 401 through 407 Processing helix chain 'Q' and resid 429 through 441 Processing helix chain 'Q' and resid 503 through 524 removed outlier: 3.941A pdb=" N SER Q 524 " --> pdb=" O LYS Q 520 " (cutoff:3.500A) Processing helix chain 'Q' and resid 529 through 537 Processing helix chain 'Q' and resid 781 through 784 Processing helix chain 'Q' and resid 787 through 792 removed outlier: 3.770A pdb=" N ALA Q 791 " --> pdb=" O ARG Q 787 " (cutoff:3.500A) Processing helix chain 'Q' and resid 800 through 815 removed outlier: 3.851A pdb=" N ALA Q 805 " --> pdb=" O PRO Q 801 " (cutoff:3.500A) Processing helix chain 'Q' and resid 817 through 831 Processing helix chain 'Q' and resid 838 through 846 removed outlier: 4.084A pdb=" N THR Q 842 " --> pdb=" O ASP Q 838 " (cutoff:3.500A) Processing helix chain 'Q' and resid 851 through 865 Processing helix chain 'Q' and resid 867 through 881 Processing helix chain 'Q' and resid 1004 through 1011 Processing helix chain 'Q' and resid 1025 through 1040 Processing helix chain 'Q' and resid 1042 through 1061 removed outlier: 4.089A pdb=" N ARG Q1046 " --> pdb=" O LEU Q1042 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL Q1047 " --> pdb=" O PRO Q1043 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1090 through 1096 removed outlier: 4.497A pdb=" N ARG Q1096 " --> pdb=" O LYS Q1092 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1121 through 1128 Processing helix chain 'Q' and resid 1141 through 1146 Processing helix chain 'M' and resid 65 through 69 Processing helix chain 'O' and resid 39 through 43 Processing helix chain 'O' and resid 182 through 184 No H-bonds generated for 'chain 'O' and resid 182 through 184' Processing helix chain 'O' and resid 268 through 273 removed outlier: 3.605A pdb=" N ASP O 273 " --> pdb=" O ARG O 269 " (cutoff:3.500A) Processing helix chain 'O' and resid 378 through 380 No H-bonds generated for 'chain 'O' and resid 378 through 380' Processing helix chain 'O' and resid 498 through 506 Processing helix chain 'O' and resid 506 through 518 Processing helix chain 'O' and resid 522 through 532 Processing helix chain 'O' and resid 540 through 558 Processing helix chain 'O' and resid 572 through 579 Processing helix chain 'O' and resid 596 through 609 Processing helix chain 'O' and resid 629 through 640 removed outlier: 3.735A pdb=" N ARG O 634 " --> pdb=" O TYR O 630 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N LEU O 635 " --> pdb=" O VAL O 631 " (cutoff:3.500A) Processing helix chain 'O' and resid 645 through 660 Processing helix chain 'O' and resid 661 through 673 Processing helix chain 'O' and resid 674 through 683 Processing helix chain 'O' and resid 687 through 699 removed outlier: 3.602A pdb=" N ARG O 691 " --> pdb=" O LYS O 687 " (cutoff:3.500A) Processing helix chain 'O' and resid 710 through 723 Processing helix chain 'O' and resid 725 through 737 Processing helix chain 'O' and resid 740 through 745 removed outlier: 3.828A pdb=" N TYR O 745 " --> pdb=" O TRP O 741 " (cutoff:3.500A) Processing helix chain 'O' and resid 750 through 761 removed outlier: 3.565A pdb=" N PHE O 761 " --> pdb=" O VAL O 757 " (cutoff:3.500A) Processing helix chain 'O' and resid 763 through 782 removed outlier: 4.022A pdb=" N THR O 769 " --> pdb=" O THR O 765 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLU O 780 " --> pdb=" O SER O 776 " (cutoff:3.500A) Processing helix chain 'O' and resid 783 through 785 No H-bonds generated for 'chain 'O' and resid 783 through 785' Processing helix chain 'O' and resid 786 through 791 Processing helix chain 'O' and resid 793 through 808 Processing helix chain 'O' and resid 809 through 818 removed outlier: 3.733A pdb=" N ALA O 813 " --> pdb=" O ASP O 809 " (cutoff:3.500A) Processing helix chain 'O' and resid 820 through 825 Processing helix chain 'O' and resid 827 through 844 removed outlier: 3.713A pdb=" N ASP O 831 " --> pdb=" O ASP O 827 " (cutoff:3.500A) Processing helix chain 'O' and resid 846 through 861 Processing helix chain 'O' and resid 1013 through 1022 Processing helix chain 'P' and resid 109 through 113 removed outlier: 3.614A pdb=" N GLY P 113 " --> pdb=" O HIS P 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 520 through 522 No H-bonds generated for 'chain 'I' and resid 520 through 522' Processing helix chain 'I' and resid 524 through 529 removed outlier: 3.701A pdb=" N ASN I 528 " --> pdb=" O THR I 524 " (cutoff:3.500A) Processing helix chain 'I' and resid 664 through 678 Processing helix chain 'I' and resid 695 through 706 Processing helix chain 'I' and resid 837 through 864 removed outlier: 3.747A pdb=" N ILE I 864 " --> pdb=" O VAL I 860 " (cutoff:3.500A) Processing helix chain 'I' and resid 866 through 890 removed outlier: 3.587A pdb=" N PHE I 870 " --> pdb=" O ASP I 866 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ILE I 872 " --> pdb=" O THR I 868 " (cutoff:3.500A) Processing helix chain 'I' and resid 1160 through 1176 Processing helix chain 'I' and resid 1177 through 1188 Processing helix chain 'I' and resid 1196 through 1214 Processing helix chain 'I' and resid 1217 through 1226 removed outlier: 3.858A pdb=" N TYR I1226 " --> pdb=" O ASP I1222 " (cutoff:3.500A) Processing helix chain 'I' and resid 1255 through 1269 Processing helix chain 'I' and resid 1274 through 1278 Processing helix chain 'I' and resid 1315 through 1325 Processing helix chain 'J' and resid 39 through 41 No H-bonds generated for 'chain 'J' and resid 39 through 41' Processing helix chain 'J' and resid 182 through 184 No H-bonds generated for 'chain 'J' and resid 182 through 184' Processing helix chain 'J' and resid 268 through 273 Processing helix chain 'J' and resid 498 through 505 Processing helix chain 'J' and resid 506 through 518 removed outlier: 3.765A pdb=" N ARG J 512 " --> pdb=" O SER J 508 " (cutoff:3.500A) Processing helix chain 'J' and resid 522 through 532 Processing helix chain 'J' and resid 540 through 558 Processing helix chain 'J' and resid 572 through 578 Processing helix chain 'J' and resid 596 through 609 removed outlier: 3.647A pdb=" N ILE J 607 " --> pdb=" O GLU J 603 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE J 608 " --> pdb=" O MET J 604 " (cutoff:3.500A) Processing helix chain 'J' and resid 630 through 640 Processing helix chain 'J' and resid 645 through 659 removed outlier: 3.619A pdb=" N ASN J 659 " --> pdb=" O ILE J 655 " (cutoff:3.500A) Processing helix chain 'J' and resid 661 through 672 Processing helix chain 'J' and resid 674 through 683 Processing helix chain 'J' and resid 687 through 699 Processing helix chain 'J' and resid 710 through 723 Processing helix chain 'J' and resid 725 through 736 removed outlier: 3.690A pdb=" N ALA J 736 " --> pdb=" O PHE J 732 " (cutoff:3.500A) Processing helix chain 'J' and resid 739 through 743 removed outlier: 3.950A pdb=" N ASP J 742 " --> pdb=" O ASP J 739 " (cutoff:3.500A) Processing helix chain 'J' and resid 750 through 759 removed outlier: 3.630A pdb=" N VAL J 757 " --> pdb=" O GLU J 753 " (cutoff:3.500A) Processing helix chain 'J' and resid 763 through 782 removed outlier: 3.964A pdb=" N THR J 768 " --> pdb=" O ASP J 764 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N THR J 769 " --> pdb=" O THR J 765 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU J 780 " --> pdb=" O SER J 776 " (cutoff:3.500A) Processing helix chain 'J' and resid 783 through 785 No H-bonds generated for 'chain 'J' and resid 783 through 785' Processing helix chain 'J' and resid 786 through 791 Processing helix chain 'J' and resid 793 through 808 Processing helix chain 'J' and resid 809 through 818 Processing helix chain 'J' and resid 820 through 825 removed outlier: 3.518A pdb=" N PHE J 825 " --> pdb=" O SER J 821 " (cutoff:3.500A) Processing helix chain 'J' and resid 827 through 844 removed outlier: 3.742A pdb=" N ASP J 831 " --> pdb=" O ASP J 827 " (cutoff:3.500A) Processing helix chain 'J' and resid 846 through 860 Processing helix chain 'J' and resid 989 through 999 Processing helix chain 'J' and resid 1013 through 1021 Processing helix chain 'L' and resid 118 through 122 Processing helix chain 'N' and resid 65 through 69 removed outlier: 3.504A pdb=" N GLY N 69 " --> pdb=" O PRO N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 118 through 122 Processing helix chain 'U' and resid 33 through 39 Processing helix chain 'U' and resid 365 through 376 Processing helix chain 'U' and resid 382 through 387 removed outlier: 3.665A pdb=" N GLU U 387 " --> pdb=" O ILE U 384 " (cutoff:3.500A) Processing helix chain 'U' and resid 401 through 409 Processing helix chain 'U' and resid 526 through 530 removed outlier: 3.556A pdb=" N MET U 530 " --> pdb=" O LEU U 526 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 526 through 530' Processing helix chain 'U' and resid 545 through 557 Processing helix chain 'U' and resid 557 through 573 Processing helix chain 'U' and resid 573 through 591 removed outlier: 3.914A pdb=" N SER U 577 " --> pdb=" O SER U 573 " (cutoff:3.500A) Processing helix chain 'U' and resid 593 through 598 removed outlier: 3.985A pdb=" N GLN U 597 " --> pdb=" O SER U 593 " (cutoff:3.500A) Processing helix chain 'U' and resid 601 through 617 Processing helix chain 'U' and resid 618 through 632 Processing helix chain 'U' and resid 678 through 683 Processing helix chain 'U' and resid 743 through 747 removed outlier: 3.615A pdb=" N ASN U 746 " --> pdb=" O ASP U 743 " (cutoff:3.500A) Processing helix chain 'U' and resid 754 through 763 Processing helix chain 'U' and resid 764 through 766 No H-bonds generated for 'chain 'U' and resid 764 through 766' Processing helix chain 'U' and resid 770 through 782 Processing helix chain 'U' and resid 788 through 792 Processing helix chain 'U' and resid 793 through 798 removed outlier: 3.583A pdb=" N ASP U 798 " --> pdb=" O TYR U 794 " (cutoff:3.500A) Processing helix chain 'U' and resid 815 through 831 removed outlier: 3.552A pdb=" N TRP U 831 " --> pdb=" O HIS U 827 " (cutoff:3.500A) Processing helix chain 'U' and resid 889 through 902 Processing helix chain 'U' and resid 907 through 915 Processing helix chain 'U' and resid 922 through 926 Processing helix chain 'U' and resid 929 through 931 No H-bonds generated for 'chain 'U' and resid 929 through 931' Processing helix chain 'U' and resid 932 through 946 Processing helix chain 'U' and resid 961 through 975 removed outlier: 3.529A pdb=" N LYS U 965 " --> pdb=" O ASP U 961 " (cutoff:3.500A) Processing helix chain 'U' and resid 1080 through 1091 removed outlier: 3.769A pdb=" N ILE U1091 " --> pdb=" O LEU U1087 " (cutoff:3.500A) Processing helix chain 'U' and resid 1095 through 1105 Processing helix chain 'U' and resid 1115 through 1123 Processing helix chain 'U' and resid 1125 through 1136 Processing helix chain 'W' and resid 160 through 167 Processing helix chain 'W' and resid 177 through 184 Processing helix chain 'W' and resid 199 through 203 removed outlier: 3.661A pdb=" N GLN W 203 " --> pdb=" O PHE W 200 " (cutoff:3.500A) Processing helix chain 'W' and resid 217 through 228 Processing helix chain 'W' and resid 286 through 290 removed outlier: 3.592A pdb=" N MET W 289 " --> pdb=" O THR W 286 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N TRP W 290 " --> pdb=" O ASP W 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 286 through 290' Processing helix chain 'W' and resid 298 through 306 Processing helix chain 'W' and resid 307 through 319 Processing helix chain 'W' and resid 338 through 342 Processing helix chain 'W' and resid 366 through 386 removed outlier: 4.528A pdb=" N ARG W 382 " --> pdb=" O PHE W 378 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N LYS W 383 " --> pdb=" O MET W 379 " (cutoff:3.500A) Processing helix chain 'W' and resid 408 through 418 Processing helix chain 'W' and resid 419 through 421 No H-bonds generated for 'chain 'W' and resid 419 through 421' Processing helix chain 'W' and resid 449 through 461 Processing helix chain 'W' and resid 522 through 527 Processing helix chain 'W' and resid 552 through 563 Processing helix chain 'W' and resid 859 through 866 Processing helix chain 'W' and resid 887 through 891 Processing helix chain 'W' and resid 904 through 909 removed outlier: 3.526A pdb=" N ASP W 909 " --> pdb=" O LYS W 905 " (cutoff:3.500A) Processing helix chain 'W' and resid 931 through 947 removed outlier: 3.807A pdb=" N LEU W 935 " --> pdb=" O THR W 931 " (cutoff:3.500A) Processing helix chain 'W' and resid 954 through 961 Processing helix chain 'W' and resid 1053 through 1063 Processing helix chain 'W' and resid 1090 through 1094 Processing helix chain 'W' and resid 1105 through 1122 Processing helix chain 'W' and resid 1151 through 1159 removed outlier: 3.630A pdb=" N PHE W1155 " --> pdb=" O PRO W1151 " (cutoff:3.500A) Processing helix chain 'W' and resid 1387 through 1405 removed outlier: 3.604A pdb=" N TYR W1405 " --> pdb=" O LEU W1401 " (cutoff:3.500A) Processing helix chain 'W' and resid 1416 through 1420 removed outlier: 3.519A pdb=" N ILE W1420 " --> pdb=" O LEU W1417 " (cutoff:3.500A) Processing helix chain 'W' and resid 1446 through 1453 Processing helix chain 'W' and resid 1455 through 1465 Processing helix chain 'W' and resid 1551 through 1560 Processing helix chain 'W' and resid 1561 through 1578 Processing helix chain 'S' and resid 34 through 39 Processing helix chain 'S' and resid 46 through 51 Processing helix chain 'S' and resid 82 through 86 removed outlier: 3.550A pdb=" N PHE S 86 " --> pdb=" O ALA S 83 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 123 Processing helix chain 'S' and resid 123 through 128 Processing helix chain 'S' and resid 196 through 211 Processing helix chain 'S' and resid 260 through 267 Processing helix chain 'S' and resid 268 through 270 No H-bonds generated for 'chain 'S' and resid 268 through 270' Processing helix chain 'S' and resid 275 through 283 Processing helix chain 'S' and resid 286 through 300 Processing helix chain 'S' and resid 320 through 325 Processing helix chain 'S' and resid 329 through 339 removed outlier: 3.541A pdb=" N ASP S 333 " --> pdb=" O LEU S 329 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N THR S 339 " --> pdb=" O GLN S 335 " (cutoff:3.500A) Processing helix chain 'S' and resid 345 through 349 Processing helix chain 'S' and resid 434 through 444 Processing helix chain 'S' and resid 450 through 458 Processing helix chain 'S' and resid 459 through 466 Processing helix chain 'S' and resid 468 through 479 Processing helix chain 'S' and resid 569 through 582 Processing helix chain 'S' and resid 585 through 594 Processing helix chain 'S' and resid 596 through 608 removed outlier: 3.521A pdb=" N VAL S 600 " --> pdb=" O PRO S 596 " (cutoff:3.500A) Processing helix chain 'V' and resid 33 through 39 Processing helix chain 'V' and resid 365 through 376 Processing helix chain 'V' and resid 382 through 387 removed outlier: 3.681A pdb=" N GLU V 387 " --> pdb=" O ILE V 384 " (cutoff:3.500A) Processing helix chain 'V' and resid 401 through 409 Processing helix chain 'V' and resid 412 through 416 removed outlier: 3.576A pdb=" N CYS V 416 " --> pdb=" O ARG V 413 " (cutoff:3.500A) Processing helix chain 'V' and resid 526 through 530 removed outlier: 3.542A pdb=" N MET V 530 " --> pdb=" O LEU V 526 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 526 through 530' Processing helix chain 'V' and resid 545 through 557 Processing helix chain 'V' and resid 557 through 573 Processing helix chain 'V' and resid 573 through 591 removed outlier: 3.796A pdb=" N SER V 577 " --> pdb=" O SER V 573 " (cutoff:3.500A) Processing helix chain 'V' and resid 593 through 598 removed outlier: 3.991A pdb=" N GLN V 597 " --> pdb=" O SER V 593 " (cutoff:3.500A) Processing helix chain 'V' and resid 601 through 617 Processing helix chain 'V' and resid 618 through 632 Processing helix chain 'V' and resid 678 through 683 Processing helix chain 'V' and resid 743 through 747 removed outlier: 3.592A pdb=" N ASN V 746 " --> pdb=" O ASP V 743 " (cutoff:3.500A) Processing helix chain 'V' and resid 754 through 763 Processing helix chain 'V' and resid 764 through 766 No H-bonds generated for 'chain 'V' and resid 764 through 766' Processing helix chain 'V' and resid 770 through 782 Processing helix chain 'V' and resid 788 through 792 Processing helix chain 'V' and resid 793 through 798 removed outlier: 3.569A pdb=" N ASP V 798 " --> pdb=" O TYR V 794 " (cutoff:3.500A) Processing helix chain 'V' and resid 815 through 831 removed outlier: 3.521A pdb=" N TRP V 831 " --> pdb=" O HIS V 827 " (cutoff:3.500A) Processing helix chain 'V' and resid 889 through 902 Processing helix chain 'V' and resid 907 through 915 Processing helix chain 'V' and resid 922 through 926 Processing helix chain 'V' and resid 932 through 946 Processing helix chain 'V' and resid 961 through 975 removed outlier: 3.516A pdb=" N LYS V 965 " --> pdb=" O ASP V 961 " (cutoff:3.500A) Processing helix chain 'V' and resid 1080 through 1091 removed outlier: 3.741A pdb=" N ILE V1091 " --> pdb=" O LEU V1087 " (cutoff:3.500A) Processing helix chain 'V' and resid 1095 through 1105 Processing helix chain 'V' and resid 1115 through 1123 Processing helix chain 'V' and resid 1125 through 1136 Processing helix chain 'X' and resid 160 through 167 Processing helix chain 'X' and resid 177 through 184 Processing helix chain 'X' and resid 199 through 203 removed outlier: 3.671A pdb=" N GLN X 203 " --> pdb=" O PHE X 200 " (cutoff:3.500A) Processing helix chain 'X' and resid 217 through 228 Processing helix chain 'X' and resid 286 through 290 removed outlier: 3.558A pdb=" N MET X 289 " --> pdb=" O THR X 286 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N TRP X 290 " --> pdb=" O ASP X 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 286 through 290' Processing helix chain 'X' and resid 298 through 306 Processing helix chain 'X' and resid 307 through 319 Processing helix chain 'X' and resid 338 through 342 Processing helix chain 'X' and resid 366 through 386 removed outlier: 4.566A pdb=" N ARG X 382 " --> pdb=" O PHE X 378 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N LYS X 383 " --> pdb=" O MET X 379 " (cutoff:3.500A) Processing helix chain 'X' and resid 408 through 418 Processing helix chain 'X' and resid 419 through 421 No H-bonds generated for 'chain 'X' and resid 419 through 421' Processing helix chain 'X' and resid 449 through 461 Processing helix chain 'X' and resid 522 through 527 Processing helix chain 'X' and resid 552 through 563 Processing helix chain 'X' and resid 859 through 866 Processing helix chain 'X' and resid 887 through 891 Processing helix chain 'X' and resid 904 through 909 removed outlier: 3.526A pdb=" N ASP X 909 " --> pdb=" O LYS X 905 " (cutoff:3.500A) Processing helix chain 'X' and resid 931 through 947 removed outlier: 3.801A pdb=" N LEU X 935 " --> pdb=" O THR X 931 " (cutoff:3.500A) Processing helix chain 'X' and resid 954 through 961 Processing helix chain 'X' and resid 1053 through 1063 Processing helix chain 'X' and resid 1090 through 1094 Processing helix chain 'X' and resid 1105 through 1122 Processing helix chain 'X' and resid 1151 through 1159 removed outlier: 3.610A pdb=" N PHE X1155 " --> pdb=" O PRO X1151 " (cutoff:3.500A) Processing helix chain 'X' and resid 1387 through 1405 removed outlier: 3.605A pdb=" N TYR X1405 " --> pdb=" O LEU X1401 " (cutoff:3.500A) Processing helix chain 'X' and resid 1416 through 1420 removed outlier: 3.511A pdb=" N ILE X1420 " --> pdb=" O LEU X1417 " (cutoff:3.500A) Processing helix chain 'X' and resid 1446 through 1453 Processing helix chain 'X' and resid 1455 through 1465 Processing helix chain 'X' and resid 1551 through 1560 Processing helix chain 'X' and resid 1561 through 1578 Processing helix chain 'T' and resid 34 through 39 Processing helix chain 'T' and resid 42 through 45 Processing helix chain 'T' and resid 46 through 51 Processing helix chain 'T' and resid 82 through 86 removed outlier: 3.543A pdb=" N PHE T 86 " --> pdb=" O ALA T 83 " (cutoff:3.500A) Processing helix chain 'T' and resid 104 through 123 Processing helix chain 'T' and resid 123 through 128 Processing helix chain 'T' and resid 196 through 211 Processing helix chain 'T' and resid 260 through 267 Processing helix chain 'T' and resid 268 through 270 No H-bonds generated for 'chain 'T' and resid 268 through 270' Processing helix chain 'T' and resid 275 through 283 Processing helix chain 'T' and resid 286 through 300 Processing helix chain 'T' and resid 320 through 325 Processing helix chain 'T' and resid 329 through 339 removed outlier: 3.571A pdb=" N ASP T 333 " --> pdb=" O LEU T 329 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N THR T 339 " --> pdb=" O GLN T 335 " (cutoff:3.500A) Processing helix chain 'T' and resid 345 through 349 Processing helix chain 'T' and resid 434 through 444 Processing helix chain 'T' and resid 450 through 458 Processing helix chain 'T' and resid 459 through 466 Processing helix chain 'T' and resid 468 through 479 Processing helix chain 'T' and resid 569 through 582 Processing helix chain 'T' and resid 585 through 594 Processing helix chain 'T' and resid 596 through 608 Processing sheet with id=AA1, first strand: chain 'C' and resid 19 through 22 removed outlier: 3.568A pdb=" N LEU C 19 " --> pdb=" O LEU C 337 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ASP C 334 " --> pdb=" O SER C 330 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 29 through 32 Processing sheet with id=AA3, first strand: chain 'C' and resid 73 through 75 removed outlier: 6.391A pdb=" N ALA C 93 " --> pdb=" O VAL C 109 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL C 109 " --> pdb=" O ALA C 93 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N ILE C 95 " --> pdb=" O GLU C 107 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 117 through 122 removed outlier: 6.737A pdb=" N CYS C 133 " --> pdb=" O THR C 118 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ILE C 120 " --> pdb=" O ALA C 131 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ALA C 131 " --> pdb=" O ILE C 120 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N PHE C 122 " --> pdb=" O VAL C 129 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N VAL C 129 " --> pdb=" O PHE C 122 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR C 152 " --> pdb=" O ALA C 141 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 161 through 166 removed outlier: 6.830A pdb=" N SER C 177 " --> pdb=" O SER C 162 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N VAL C 164 " --> pdb=" O ALA C 175 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ALA C 175 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N TRP C 166 " --> pdb=" O VAL C 173 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N VAL C 173 " --> pdb=" O TRP C 166 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N ILE C 182 " --> pdb=" O SER C 196 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N SER C 196 " --> pdb=" O ILE C 182 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N VAL C 184 " --> pdb=" O LEU C 194 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 204 through 209 removed outlier: 4.582A pdb=" N THR C 225 " --> pdb=" O SER C 221 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N THR C 241 " --> pdb=" O THR C 289 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 248 through 253 removed outlier: 3.978A pdb=" N ARG C 250 " --> pdb=" O MET C 263 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL C 272 " --> pdb=" O PHE C 297 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR C 295 " --> pdb=" O LEU C 274 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 445 through 450 removed outlier: 6.621A pdb=" N CYS C 457 " --> pdb=" O GLU C 447 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ILE C 449 " --> pdb=" O GLU C 455 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N GLU C 455 " --> pdb=" O ILE C 449 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 624 through 626 Processing sheet with id=AB1, first strand: chain 'C' and resid 998 through 1001 removed outlier: 6.577A pdb=" N LEU F 330 " --> pdb=" O MET F 342 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N VAL F 344 " --> pdb=" O VAL F 328 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N VAL F 328 " --> pdb=" O VAL F 344 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N LYS F 327 " --> pdb=" O GLY F 323 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 1080 through 1082 Processing sheet with id=AB3, first strand: chain 'C' and resid 1109 through 1111 Processing sheet with id=AB4, first strand: chain 'E' and resid 3 through 4 removed outlier: 6.037A pdb=" N LEU G 414 " --> pdb=" O ALA G 405 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA G 405 " --> pdb=" O LEU G 414 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N SER G 416 " --> pdb=" O SER G 403 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 12 through 17 removed outlier: 4.005A pdb=" N ASP E 14 " --> pdb=" O CYS E 27 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N HIS E 32 " --> pdb=" O SER E 28 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ILE E 33 " --> pdb=" O SER E 50 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N SER E 50 " --> pdb=" O ILE E 33 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL E 35 " --> pdb=" O SER E 48 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 58 through 63 removed outlier: 6.566A pdb=" N LEU E 83 " --> pdb=" O LEU E 101 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 111 through 116 removed outlier: 6.967A pdb=" N LEU E 128 " --> pdb=" O TYR E 112 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N VAL E 114 " --> pdb=" O ALA E 126 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N ALA E 126 " --> pdb=" O VAL E 114 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N GLY E 129 " --> pdb=" O ILE E 133 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N ILE E 133 " --> pdb=" O GLY E 129 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER E 152 " --> pdb=" O LEU E 136 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ASP E 138 " --> pdb=" O LEU E 150 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N LEU E 150 " --> pdb=" O ASP E 138 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 169 through 173 removed outlier: 3.645A pdb=" N CYS E 170 " --> pdb=" O SER E 186 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ALA E 191 " --> pdb=" O LEU E 208 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N GLN E 195 " --> pdb=" O VAL E 204 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N VAL E 204 " --> pdb=" O GLN E 195 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 215 through 220 removed outlier: 6.482A pdb=" N GLY E 234 " --> pdb=" O ARG E 216 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ILE E 218 " --> pdb=" O ALA E 232 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ALA E 232 " --> pdb=" O ILE E 218 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N TRP E 220 " --> pdb=" O LEU E 230 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU E 230 " --> pdb=" O TRP E 220 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N ILE E 240 " --> pdb=" O GLU E 299 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLU E 299 " --> pdb=" O ILE E 240 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ILE E 242 " --> pdb=" O LEU E 297 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 307 through 311 removed outlier: 3.507A pdb=" N SER E 309 " --> pdb=" O ALA E 322 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N SER E 343 " --> pdb=" O LEU E 330 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N LYS E 332 " --> pdb=" O CYS E 341 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N CYS E 341 " --> pdb=" O LYS E 332 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 3 through 7 removed outlier: 3.577A pdb=" N LEU G 3 " --> pdb=" O VAL G 21 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASP G 17 " --> pdb=" O VAL G 7 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N HIS G 47 " --> pdb=" O HIS G 30 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N LYS G 32 " --> pdb=" O LYS G 45 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N LYS G 45 " --> pdb=" O LYS G 32 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 58 through 60 removed outlier: 3.773A pdb=" N PHE G 80 " --> pdb=" O ILE G 68 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL G 144 " --> pdb=" O LEU G 77 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 154 through 157 removed outlier: 3.823A pdb=" N GLY G 156 " --> pdb=" O ALA G 164 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN G 177 " --> pdb=" O MET G 165 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N SER G 174 " --> pdb=" O THR G 199 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N THR G 199 " --> pdb=" O SER G 174 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'G' and resid 205 through 207 Processing sheet with id=AC6, first strand: chain 'G' and resid 242 through 246 removed outlier: 4.256A pdb=" N ILE G 244 " --> pdb=" O SER G 255 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N SER G 255 " --> pdb=" O ILE G 244 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LEU G 246 " --> pdb=" O GLN G 253 " (cutoff:3.500A) removed outlier: 8.095A pdb=" N GLN G 253 " --> pdb=" O LEU G 246 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 307 through 309 removed outlier: 3.524A pdb=" N THR G 325 " --> pdb=" O HIS G 321 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ILE G 326 " --> pdb=" O ASP G 361 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ASP G 361 " --> pdb=" O ILE G 326 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ARG G 328 " --> pdb=" O VAL G 359 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL G 359 " --> pdb=" O ARG G 328 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N ARG G 330 " --> pdb=" O SER G 357 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N TYR G 334 " --> pdb=" O ASN G 353 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 369 through 376 removed outlier: 3.701A pdb=" N SER G 383 " --> pdb=" O ILE G 375 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 14 through 17 removed outlier: 5.577A pdb=" N ILE H 33 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N THR H 48 " --> pdb=" O ILE H 33 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N ILE H 35 " --> pdb=" O ILE H 46 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 56 through 61 removed outlier: 3.665A pdb=" N ARG H 58 " --> pdb=" O CYS H 73 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N VAL H 79 " --> pdb=" O VAL H 94 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL H 94 " --> pdb=" O VAL H 79 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N ILE H 81 " --> pdb=" O ILE H 92 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 102 through 107 removed outlier: 4.127A pdb=" N LYS H 124 " --> pdb=" O SER H 120 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 148 through 153 removed outlier: 6.854A pdb=" N VAL H 182 " --> pdb=" O THR H 199 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N THR H 199 " --> pdb=" O VAL H 182 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ILE H 184 " --> pdb=" O GLU H 197 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR H 193 " --> pdb=" O ASN H 188 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'H' and resid 207 through 212 removed outlier: 3.523A pdb=" N ASP H 209 " --> pdb=" O VAL H 225 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 257 through 262 removed outlier: 6.705A pdb=" N SER H 272 " --> pdb=" O TRP H 258 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ALA H 260 " --> pdb=" O ALA H 270 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA H 270 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N TRP H 262 " --> pdb=" O VAL H 268 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL H 268 " --> pdb=" O TRP H 262 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY H 273 " --> pdb=" O LYS H 277 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N LYS H 277 " --> pdb=" O GLY H 273 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY H 293 " --> pdb=" O LEU H 280 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N LYS H 282 " --> pdb=" O PRO H 291 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 143 through 146 removed outlier: 3.580A pdb=" N CYS A 157 " --> pdb=" O GLY A 164 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLY A 164 " --> pdb=" O CYS A 157 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS A 177 " --> pdb=" O LYS A 167 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N SER A 169 " --> pdb=" O ILE A 175 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ILE A 175 " --> pdb=" O SER A 169 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 216 through 217 removed outlier: 3.502A pdb=" N LYS A 216 " --> pdb=" O ALA A 227 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 261 through 266 Processing sheet with id=AD9, first strand: chain 'A' and resid 282 through 285 Processing sheet with id=AE1, first strand: chain 'A' and resid 310 through 315 removed outlier: 4.115A pdb=" N ASP A 312 " --> pdb=" O ILE A 344 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N LYS A 314 " --> pdb=" O ALA A 342 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N HIS A 345 " --> pdb=" O TYR A 349 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N TYR A 349 " --> pdb=" O HIS A 345 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'A' and resid 372 through 377 removed outlier: 3.513A pdb=" N GLY A 387 " --> pdb=" O CYS A 374 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N CYS A 394 " --> pdb=" O THR A 386 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N GLY A 388 " --> pdb=" O LYS A 392 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N LYS A 392 " --> pdb=" O GLY A 388 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 444 through 449 removed outlier: 7.043A pdb=" N SER A 465 " --> pdb=" O THR A 445 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LEU A 447 " --> pdb=" O GLY A 463 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N GLY A 463 " --> pdb=" O LEU A 447 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N PHE A 449 " --> pdb=" O LEU A 461 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N LEU A 461 " --> pdb=" O PHE A 449 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 494 through 499 removed outlier: 3.915A pdb=" N GLY A 496 " --> pdb=" O ILE A 508 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'A' and resid 547 through 548 removed outlier: 3.560A pdb=" N CYS A 659 " --> pdb=" O ASP A 548 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 3 through 7 removed outlier: 3.675A pdb=" N ASP B 17 " --> pdb=" O VAL B 7 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N HIS B 47 " --> pdb=" O HIS B 30 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LYS B 32 " --> pdb=" O LYS B 45 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N LYS B 45 " --> pdb=" O LYS B 32 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'B' and resid 55 through 60 removed outlier: 4.123A pdb=" N CYS B 57 " --> pdb=" O GLY B 71 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU B 72 " --> pdb=" O TYR B 76 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N TYR B 76 " --> pdb=" O GLU B 72 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 152 through 157 removed outlier: 3.638A pdb=" N GLY B 156 " --> pdb=" O ALA B 164 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N SER B 175 " --> pdb=" O LEU B 167 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N SER B 174 " --> pdb=" O THR B 199 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N THR B 199 " --> pdb=" O SER B 174 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 205 through 208 removed outlier: 3.974A pdb=" N TYR B 234 " --> pdb=" O GLU B 224 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'B' and resid 253 through 256 Processing sheet with id=AF2, first strand: chain 'B' and resid 307 through 309 removed outlier: 6.358A pdb=" N ILE B 326 " --> pdb=" O ASP B 361 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP B 361 " --> pdb=" O ILE B 326 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ARG B 328 " --> pdb=" O VAL B 359 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N VAL B 359 " --> pdb=" O ARG B 328 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG B 330 " --> pdb=" O SER B 357 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 369 through 376 Processing sheet with id=AF4, first strand: chain 'B' and resid 402 through 406 removed outlier: 6.541A pdb=" N SER B 416 " --> pdb=" O SER B 403 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ALA B 405 " --> pdb=" O LEU B 414 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N LEU B 414 " --> pdb=" O ALA B 405 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'B' and resid 1003 through 1004 Processing sheet with id=AF6, first strand: chain 'D' and resid 12 through 17 removed outlier: 3.527A pdb=" N ASP D 14 " --> pdb=" O CYS D 27 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N HIS D 32 " --> pdb=" O SER D 28 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE D 33 " --> pdb=" O SER D 50 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N SER D 50 " --> pdb=" O ILE D 33 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL D 35 " --> pdb=" O SER D 48 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'D' and resid 58 through 63 removed outlier: 6.333A pdb=" N VAL D 81 " --> pdb=" O THR D 103 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N THR D 103 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU D 83 " --> pdb=" O LEU D 101 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'D' and resid 111 through 116 removed outlier: 6.907A pdb=" N LEU D 128 " --> pdb=" O TYR D 112 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N VAL D 114 " --> pdb=" O ALA D 126 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ALA D 126 " --> pdb=" O VAL D 114 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N LEU D 134 " --> pdb=" O GLU D 153 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU D 153 " --> pdb=" O LEU D 134 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LEU D 136 " --> pdb=" O THR D 151 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 170 through 173 removed outlier: 3.738A pdb=" N CYS D 170 " --> pdb=" O SER D 186 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU D 183 " --> pdb=" O TYR D 194 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ALA D 191 " --> pdb=" O LEU D 208 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N GLN D 195 " --> pdb=" O VAL D 204 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N VAL D 204 " --> pdb=" O GLN D 195 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 215 through 220 removed outlier: 6.215A pdb=" N ILE D 240 " --> pdb=" O GLU D 299 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU D 299 " --> pdb=" O ILE D 240 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ILE D 242 " --> pdb=" O LEU D 297 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 309 through 311 removed outlier: 3.743A pdb=" N SER D 309 " --> pdb=" O ALA D 322 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL D 328 " --> pdb=" O VAL D 344 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL D 344 " --> pdb=" O VAL D 328 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEU D 330 " --> pdb=" O MET D 342 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 12 through 17 removed outlier: 3.529A pdb=" N ASP F 14 " --> pdb=" O CYS F 27 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N HIS F 32 " --> pdb=" O SER F 28 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N ILE F 33 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N SER F 50 " --> pdb=" O ILE F 33 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N VAL F 35 " --> pdb=" O SER F 48 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 58 through 63 removed outlier: 6.099A pdb=" N VAL F 81 " --> pdb=" O THR F 103 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N THR F 103 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU F 83 " --> pdb=" O LEU F 101 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 111 through 116 removed outlier: 6.791A pdb=" N LEU F 128 " --> pdb=" O TYR F 112 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL F 114 " --> pdb=" O ALA F 126 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ALA F 126 " --> pdb=" O VAL F 114 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N PHE F 116 " --> pdb=" O LYS F 124 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N LYS F 124 " --> pdb=" O PHE F 116 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLY F 129 " --> pdb=" O ILE F 133 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N ILE F 133 " --> pdb=" O GLY F 129 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER F 152 " --> pdb=" O LEU F 136 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ASP F 138 " --> pdb=" O LEU F 150 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU F 150 " --> pdb=" O ASP F 138 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 170 through 173 removed outlier: 6.613A pdb=" N ILE F 193 " --> pdb=" O ALA F 205 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'F' and resid 215 through 220 removed outlier: 6.191A pdb=" N LYS F 244 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 5.779A pdb=" N LEU F 296 " --> pdb=" O LYS F 244 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N THR F 246 " --> pdb=" O VAL F 294 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N VAL F 294 " --> pdb=" O THR F 246 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N LYS F 248 " --> pdb=" O LEU F 292 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N LEU F 292 " --> pdb=" O LYS F 248 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'Q' and resid 19 through 22 removed outlier: 3.520A pdb=" N LEU Q 19 " --> pdb=" O LEU Q 337 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ASP Q 334 " --> pdb=" O SER Q 330 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP Q 306 " --> pdb=" O TRP Q 329 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'Q' and resid 29 through 32 removed outlier: 3.509A pdb=" N ALA Q 29 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'Q' and resid 73 through 75 removed outlier: 3.829A pdb=" N PHE Q 108 " --> pdb=" O ILE Q 95 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASN Q 97 " --> pdb=" O ILE Q 106 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N ILE Q 106 " --> pdb=" O ASN Q 97 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'Q' and resid 117 through 122 removed outlier: 6.812A pdb=" N CYS Q 133 " --> pdb=" O THR Q 118 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ILE Q 120 " --> pdb=" O ALA Q 131 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N ALA Q 131 " --> pdb=" O ILE Q 120 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N PHE Q 122 " --> pdb=" O VAL Q 129 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N VAL Q 129 " --> pdb=" O PHE Q 122 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR Q 152 " --> pdb=" O ALA Q 141 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'Q' and resid 161 through 166 removed outlier: 6.826A pdb=" N SER Q 177 " --> pdb=" O SER Q 162 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N VAL Q 164 " --> pdb=" O ALA Q 175 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N ALA Q 175 " --> pdb=" O VAL Q 164 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N TRP Q 166 " --> pdb=" O VAL Q 173 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N VAL Q 173 " --> pdb=" O TRP Q 166 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ILE Q 182 " --> pdb=" O SER Q 196 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N SER Q 196 " --> pdb=" O ILE Q 182 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL Q 184 " --> pdb=" O LEU Q 194 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'Q' and resid 204 through 209 removed outlier: 3.512A pdb=" N SER Q 221 " --> pdb=" O THR Q 225 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N THR Q 225 " --> pdb=" O SER Q 221 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N THR Q 241 " --> pdb=" O THR Q 289 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'Q' and resid 248 through 253 removed outlier: 3.989A pdb=" N ARG Q 250 " --> pdb=" O MET Q 263 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N VAL Q 272 " --> pdb=" O PHE Q 297 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR Q 295 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'Q' and resid 445 through 450 removed outlier: 6.554A pdb=" N CYS Q 457 " --> pdb=" O GLU Q 447 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ILE Q 449 " --> pdb=" O GLU Q 455 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLU Q 455 " --> pdb=" O ILE Q 449 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'Q' and resid 624 through 626 removed outlier: 3.510A pdb=" N PHE Q 636 " --> pdb=" O GLY Q 624 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'Q' and resid 998 through 1001 removed outlier: 6.582A pdb=" N LEU N 330 " --> pdb=" O MET N 342 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N VAL N 344 " --> pdb=" O VAL N 328 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N VAL N 328 " --> pdb=" O VAL N 344 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LYS N 327 " --> pdb=" O GLY N 323 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Q' and resid 1080 through 1082 Processing sheet with id=AI1, first strand: chain 'Q' and resid 1109 through 1111 Processing sheet with id=AI2, first strand: chain 'M' and resid 3 through 4 removed outlier: 6.030A pdb=" N LEU O 414 " --> pdb=" O ALA O 405 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA O 405 " --> pdb=" O LEU O 414 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N SER O 416 " --> pdb=" O SER O 403 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'M' and resid 12 through 17 removed outlier: 3.999A pdb=" N ASP M 14 " --> pdb=" O CYS M 27 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N HIS M 32 " --> pdb=" O SER M 28 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ILE M 33 " --> pdb=" O SER M 50 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N SER M 50 " --> pdb=" O ILE M 33 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL M 35 " --> pdb=" O SER M 48 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'M' and resid 58 through 63 removed outlier: 6.552A pdb=" N LEU M 83 " --> pdb=" O LEU M 101 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'M' and resid 111 through 116 removed outlier: 6.979A pdb=" N LEU M 128 " --> pdb=" O TYR M 112 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VAL M 114 " --> pdb=" O ALA M 126 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N ALA M 126 " --> pdb=" O VAL M 114 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N GLY M 129 " --> pdb=" O ILE M 133 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ILE M 133 " --> pdb=" O GLY M 129 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N SER M 152 " --> pdb=" O LEU M 136 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N ASP M 138 " --> pdb=" O LEU M 150 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N LEU M 150 " --> pdb=" O ASP M 138 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'M' and resid 169 through 173 removed outlier: 3.652A pdb=" N CYS M 170 " --> pdb=" O SER M 186 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ALA M 191 " --> pdb=" O LEU M 208 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N GLN M 195 " --> pdb=" O VAL M 204 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N VAL M 204 " --> pdb=" O GLN M 195 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'M' and resid 215 through 220 removed outlier: 6.472A pdb=" N GLY M 234 " --> pdb=" O ARG M 216 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N ILE M 218 " --> pdb=" O ALA M 232 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N ALA M 232 " --> pdb=" O ILE M 218 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N TRP M 220 " --> pdb=" O LEU M 230 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N LEU M 230 " --> pdb=" O TRP M 220 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N ILE M 240 " --> pdb=" O GLU M 299 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N GLU M 299 " --> pdb=" O ILE M 240 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE M 242 " --> pdb=" O LEU M 297 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'M' and resid 307 through 311 removed outlier: 3.567A pdb=" N SER M 309 " --> pdb=" O ALA M 322 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N SER M 343 " --> pdb=" O LEU M 330 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N LYS M 332 " --> pdb=" O CYS M 341 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N CYS M 341 " --> pdb=" O LYS M 332 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'O' and resid 3 through 7 removed outlier: 3.557A pdb=" N LEU O 3 " --> pdb=" O VAL O 21 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP O 17 " --> pdb=" O VAL O 7 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N HIS O 47 " --> pdb=" O HIS O 30 " (cutoff:3.500A) removed outlier: 7.293A pdb=" N LYS O 32 " --> pdb=" O LYS O 45 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N LYS O 45 " --> pdb=" O LYS O 32 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'O' and resid 58 through 60 removed outlier: 3.762A pdb=" N PHE O 80 " --> pdb=" O ILE O 68 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL O 144 " --> pdb=" O LEU O 77 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'O' and resid 154 through 157 removed outlier: 3.822A pdb=" N GLY O 156 " --> pdb=" O ALA O 164 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN O 177 " --> pdb=" O MET O 165 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N SER O 174 " --> pdb=" O THR O 199 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N THR O 199 " --> pdb=" O SER O 174 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'O' and resid 205 through 207 Processing sheet with id=AJ4, first strand: chain 'O' and resid 242 through 246 removed outlier: 4.288A pdb=" N ILE O 244 " --> pdb=" O SER O 255 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N SER O 255 " --> pdb=" O ILE O 244 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N LEU O 246 " --> pdb=" O GLN O 253 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N GLN O 253 " --> pdb=" O LEU O 246 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'O' and resid 307 through 309 removed outlier: 3.515A pdb=" N THR O 325 " --> pdb=" O HIS O 321 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ILE O 326 " --> pdb=" O ASP O 361 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ASP O 361 " --> pdb=" O ILE O 326 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ARG O 328 " --> pdb=" O VAL O 359 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL O 359 " --> pdb=" O ARG O 328 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N ARG O 330 " --> pdb=" O SER O 357 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TYR O 334 " --> pdb=" O ASN O 353 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'O' and resid 369 through 376 removed outlier: 3.701A pdb=" N SER O 383 " --> pdb=" O ILE O 375 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'P' and resid 14 through 17 removed outlier: 5.519A pdb=" N ILE P 33 " --> pdb=" O THR P 48 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N THR P 48 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ILE P 35 " --> pdb=" O ILE P 46 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'P' and resid 56 through 61 removed outlier: 3.678A pdb=" N ARG P 58 " --> pdb=" O CYS P 73 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N VAL P 79 " --> pdb=" O VAL P 94 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N VAL P 94 " --> pdb=" O VAL P 79 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N ILE P 81 " --> pdb=" O ILE P 92 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'P' and resid 102 through 107 removed outlier: 4.134A pdb=" N LYS P 124 " --> pdb=" O SER P 120 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'P' and resid 148 through 153 removed outlier: 6.843A pdb=" N VAL P 182 " --> pdb=" O THR P 199 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N THR P 199 " --> pdb=" O VAL P 182 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N ILE P 184 " --> pdb=" O GLU P 197 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N THR P 193 " --> pdb=" O ASN P 188 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'P' and resid 207 through 212 removed outlier: 3.523A pdb=" N ASP P 209 " --> pdb=" O VAL P 225 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'P' and resid 257 through 262 removed outlier: 6.691A pdb=" N SER P 272 " --> pdb=" O TRP P 258 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ALA P 260 " --> pdb=" O ALA P 270 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ALA P 270 " --> pdb=" O ALA P 260 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TRP P 262 " --> pdb=" O VAL P 268 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N VAL P 268 " --> pdb=" O TRP P 262 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY P 273 " --> pdb=" O LYS P 277 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS P 277 " --> pdb=" O GLY P 273 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY P 293 " --> pdb=" O LEU P 280 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N LYS P 282 " --> pdb=" O PRO P 291 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'I' and resid 143 through 146 removed outlier: 3.582A pdb=" N CYS I 157 " --> pdb=" O GLY I 164 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLY I 164 " --> pdb=" O CYS I 157 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N CYS I 177 " --> pdb=" O LYS I 167 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N SER I 169 " --> pdb=" O ILE I 175 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE I 175 " --> pdb=" O SER I 169 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'I' and resid 216 through 217 Processing sheet with id=AK6, first strand: chain 'I' and resid 261 through 266 Processing sheet with id=AK7, first strand: chain 'I' and resid 282 through 285 Processing sheet with id=AK8, first strand: chain 'I' and resid 310 through 315 removed outlier: 4.149A pdb=" N ASP I 312 " --> pdb=" O ILE I 344 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS I 314 " --> pdb=" O ALA I 342 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N HIS I 345 " --> pdb=" O TYR I 349 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N TYR I 349 " --> pdb=" O HIS I 345 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'I' and resid 372 through 377 removed outlier: 3.505A pdb=" N GLY I 387 " --> pdb=" O CYS I 374 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS I 394 " --> pdb=" O THR I 386 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N GLY I 388 " --> pdb=" O LYS I 392 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N LYS I 392 " --> pdb=" O GLY I 388 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'I' and resid 444 through 449 removed outlier: 7.019A pdb=" N SER I 465 " --> pdb=" O THR I 445 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LEU I 447 " --> pdb=" O GLY I 463 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N GLY I 463 " --> pdb=" O LEU I 447 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N PHE I 449 " --> pdb=" O LEU I 461 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N LEU I 461 " --> pdb=" O PHE I 449 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'I' and resid 494 through 499 removed outlier: 3.908A pdb=" N GLY I 496 " --> pdb=" O ILE I 508 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'I' and resid 547 through 548 removed outlier: 3.546A pdb=" N CYS I 659 " --> pdb=" O ASP I 548 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'J' and resid 3 through 7 removed outlier: 3.503A pdb=" N LEU J 3 " --> pdb=" O VAL J 21 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP J 17 " --> pdb=" O VAL J 7 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N HIS J 47 " --> pdb=" O HIS J 30 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N LYS J 32 " --> pdb=" O LYS J 45 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N LYS J 45 " --> pdb=" O LYS J 32 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'J' and resid 55 through 60 removed outlier: 4.125A pdb=" N CYS J 57 " --> pdb=" O GLY J 71 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU J 72 " --> pdb=" O TYR J 76 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N TYR J 76 " --> pdb=" O GLU J 72 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'J' and resid 152 through 157 removed outlier: 3.632A pdb=" N GLY J 156 " --> pdb=" O ALA J 164 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N SER J 175 " --> pdb=" O LEU J 167 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N SER J 174 " --> pdb=" O THR J 199 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N THR J 199 " --> pdb=" O SER J 174 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J' and resid 205 through 208 removed outlier: 3.960A pdb=" N TYR J 234 " --> pdb=" O GLU J 224 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'J' and resid 253 through 256 Processing sheet with id=AL9, first strand: chain 'J' and resid 307 through 309 removed outlier: 5.858A pdb=" N GLY J 332 " --> pdb=" O VAL J 356 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL J 356 " --> pdb=" O GLY J 332 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N TYR J 334 " --> pdb=" O LEU J 354 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LEU J 354 " --> pdb=" O TYR J 334 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'J' and resid 369 through 376 Processing sheet with id=AM2, first strand: chain 'J' and resid 402 through 406 removed outlier: 6.539A pdb=" N SER J 416 " --> pdb=" O SER J 403 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ALA J 405 " --> pdb=" O LEU J 414 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N LEU J 414 " --> pdb=" O ALA J 405 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'J' and resid 1003 through 1004 Processing sheet with id=AM4, first strand: chain 'L' and resid 12 through 17 removed outlier: 3.518A pdb=" N ASP L 14 " --> pdb=" O CYS L 27 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N HIS L 32 " --> pdb=" O SER L 28 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ILE L 33 " --> pdb=" O SER L 50 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N SER L 50 " --> pdb=" O ILE L 33 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N VAL L 35 " --> pdb=" O SER L 48 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'L' and resid 58 through 63 removed outlier: 6.315A pdb=" N VAL L 81 " --> pdb=" O THR L 103 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N THR L 103 " --> pdb=" O VAL L 81 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N LEU L 83 " --> pdb=" O LEU L 101 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'L' and resid 111 through 116 removed outlier: 6.904A pdb=" N LEU L 128 " --> pdb=" O TYR L 112 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N VAL L 114 " --> pdb=" O ALA L 126 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N ALA L 126 " --> pdb=" O VAL L 114 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N LEU L 134 " --> pdb=" O GLU L 153 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLU L 153 " --> pdb=" O LEU L 134 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N LEU L 136 " --> pdb=" O THR L 151 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'L' and resid 170 through 173 removed outlier: 3.737A pdb=" N CYS L 170 " --> pdb=" O SER L 186 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU L 183 " --> pdb=" O TYR L 194 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ALA L 191 " --> pdb=" O LEU L 208 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N GLN L 195 " --> pdb=" O VAL L 204 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N VAL L 204 " --> pdb=" O GLN L 195 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'L' and resid 215 through 220 removed outlier: 6.216A pdb=" N ILE L 240 " --> pdb=" O GLU L 299 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLU L 299 " --> pdb=" O ILE L 240 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N ILE L 242 " --> pdb=" O LEU L 297 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'L' and resid 309 through 311 removed outlier: 3.750A pdb=" N SER L 309 " --> pdb=" O ALA L 322 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N VAL L 328 " --> pdb=" O VAL L 344 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N VAL L 344 " --> pdb=" O VAL L 328 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LEU L 330 " --> pdb=" O MET L 342 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'N' and resid 12 through 17 removed outlier: 3.534A pdb=" N ASP N 14 " --> pdb=" O CYS N 27 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N HIS N 32 " --> pdb=" O SER N 28 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N ILE N 33 " --> pdb=" O SER N 50 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N SER N 50 " --> pdb=" O ILE N 33 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N VAL N 35 " --> pdb=" O SER N 48 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'N' and resid 58 through 63 removed outlier: 6.100A pdb=" N VAL N 81 " --> pdb=" O THR N 103 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N THR N 103 " --> pdb=" O VAL N 81 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N LEU N 83 " --> pdb=" O LEU N 101 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'N' and resid 111 through 116 removed outlier: 6.805A pdb=" N LEU N 128 " --> pdb=" O TYR N 112 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N VAL N 114 " --> pdb=" O ALA N 126 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ALA N 126 " --> pdb=" O VAL N 114 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N PHE N 116 " --> pdb=" O LYS N 124 " (cutoff:3.500A) removed outlier: 7.163A pdb=" N LYS N 124 " --> pdb=" O PHE N 116 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N GLY N 129 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N ILE N 133 " --> pdb=" O GLY N 129 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER N 152 " --> pdb=" O LEU N 136 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASP N 138 " --> pdb=" O LEU N 150 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LEU N 150 " --> pdb=" O ASP N 138 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'N' and resid 170 through 173 removed outlier: 6.625A pdb=" N ILE N 193 " --> pdb=" O ALA N 205 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'N' and resid 215 through 220 removed outlier: 6.157A pdb=" N LYS N 244 " --> pdb=" O LEU N 296 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N LEU N 296 " --> pdb=" O LYS N 244 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N THR N 246 " --> pdb=" O VAL N 294 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N VAL N 294 " --> pdb=" O THR N 246 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N LYS N 248 " --> pdb=" O LEU N 292 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N LEU N 292 " --> pdb=" O LYS N 248 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'U' and resid 10 through 13 removed outlier: 6.875A pdb=" N VAL U 538 " --> pdb=" O LEU U 11 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR S 62 " --> pdb=" O THR U 423 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N TYR S 73 " --> pdb=" O PHE S 91 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N PHE S 91 " --> pdb=" O TYR S 73 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N SER S 88 " --> pdb=" O PHE S 19 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ILE S 14 " --> pdb=" O GLU S 30 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU S 30 " --> pdb=" O ILE S 14 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N TYR S 16 " --> pdb=" O LYS S 28 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'U' and resid 23 through 25 removed outlier: 3.740A pdb=" N MET U 532 " --> pdb=" O SER U 18 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'U' and resid 636 through 640 Processing sheet with id=AN9, first strand: chain 'U' and resid 655 through 656 Processing sheet with id=AO1, first strand: chain 'U' and resid 748 through 751 Processing sheet with id=AO2, first strand: chain 'U' and resid 846 through 848 Processing sheet with id=AO3, first strand: chain 'U' and resid 1071 through 1073 removed outlier: 4.319A pdb=" N ILE U 958 " --> pdb=" O ILE U1073 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N THR U 954 " --> pdb=" O VAL U1113 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N VAL U1113 " --> pdb=" O THR U 954 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ILE U 956 " --> pdb=" O GLY U1111 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'U' and resid 1071 through 1073 removed outlier: 4.319A pdb=" N ILE U 958 " --> pdb=" O ILE U1073 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'W' and resid 102 through 104 removed outlier: 3.517A pdb=" N PHE W 154 " --> pdb=" O VAL W 134 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'W' and resid 107 through 109 removed outlier: 6.422A pdb=" N GLY W 107 " --> pdb=" O ILE W 174 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'W' and resid 257 through 259 removed outlier: 4.215A pdb=" N ILE W 252 " --> pdb=" O ILE W 259 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N VAL W 207 " --> pdb=" O ILE W 271 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N ARG W 273 " --> pdb=" O VAL W 207 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N PHE W 209 " --> pdb=" O ARG W 273 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'W' and resid 231 through 234 removed outlier: 3.671A pdb=" N THR W 231 " --> pdb=" O ILE W 264 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'W' and resid 238 through 239 removed outlier: 3.668A pdb=" N GLY W 247 " --> pdb=" O LEU W 239 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'W' and resid 400 through 401 removed outlier: 3.542A pdb=" N ARG W 400 " --> pdb=" O ASP W 333 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N SER W 331 " --> pdb=" O ILE W 285 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ARG W 278 " --> pdb=" O HIS W 435 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N MET W 437 " --> pdb=" O ARG W 278 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ILE W 280 " --> pdb=" O MET W 437 " (cutoff:3.500A) removed outlier: 7.252A pdb=" N ILE W 439 " --> pdb=" O ILE W 280 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N LEU W 282 " --> pdb=" O ILE W 439 " (cutoff:3.500A) removed outlier: 8.650A pdb=" N ASP W 468 " --> pdb=" O THR W 434 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N VAL W 436 " --> pdb=" O ASP W 468 " (cutoff:3.500A) removed outlier: 7.604A pdb=" N ILE W 470 " --> pdb=" O VAL W 436 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ILE W 438 " --> pdb=" O ILE W 470 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'W' and resid 400 through 401 removed outlier: 3.542A pdb=" N ARG W 400 " --> pdb=" O ASP W 333 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N ILE W 324 " --> pdb=" O ASP W 360 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ASP W 360 " --> pdb=" O ILE W 324 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ILE W 326 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 9.178A pdb=" N LEU W1028 " --> pdb=" O SER W 351 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ASP W 353 " --> pdb=" O LEU W1028 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N LYS W1030 " --> pdb=" O ASP W 353 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N PHE W 355 " --> pdb=" O LYS W1030 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG W1038 " --> pdb=" O VAL W1029 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'W' and resid 387 through 389 Processing sheet with id=AP4, first strand: chain 'W' and resid 445 through 447 removed outlier: 6.410A pdb=" N PHE W 446 " --> pdb=" O ARG W 484 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N ARG W 486 " --> pdb=" O PHE W 446 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N HIS W 494 " --> pdb=" O ILE W 851 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'W' and resid 898 through 899 removed outlier: 3.638A pdb=" N ILE W 899 " --> pdb=" O ILE W 950 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN W 949 " --> pdb=" O MET W 989 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR W 987 " --> pdb=" O CYS W 951 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL W1007 " --> pdb=" O HIS W 917 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'W' and resid 1344 through 1350 removed outlier: 3.516A pdb=" N ASN W1345 " --> pdb=" O TYR W1367 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TYR W1367 " --> pdb=" O ASN W1345 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N HIS W1366 " --> pdb=" O ARG W1380 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP W1368 " --> pdb=" O HIS W1378 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N HIS W1378 " --> pdb=" O ASP W1368 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N PHE W1377 " --> pdb=" O VAL W1082 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS W1079 " --> pdb=" O ILE W1412 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'W' and resid 1340 through 1342 removed outlier: 5.686A pdb=" N LEU W1341 " --> pdb=" O MET W1487 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP7 Processing sheet with id=AP8, first strand: chain 'W' and resid 1430 through 1432 removed outlier: 3.815A pdb=" N LEU W1519 " --> pdb=" O VAL W1430 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N TYR W1507 " --> pdb=" O HIS W1502 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'S' and resid 213 through 217 Processing sheet with id=AQ1, first strand: chain 'S' and resid 244 through 247 Processing sheet with id=AQ2, first strand: chain 'S' and resid 315 through 317 Processing sheet with id=AQ3, first strand: chain 'S' and resid 486 through 490 removed outlier: 3.560A pdb=" N TYR S 486 " --> pdb=" O SER S 615 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'V' and resid 10 through 13 removed outlier: 6.803A pdb=" N VAL V 538 " --> pdb=" O LEU V 11 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N TYR T 73 " --> pdb=" O PHE T 91 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N PHE T 91 " --> pdb=" O TYR T 73 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N SER T 88 " --> pdb=" O PHE T 19 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR T 13 " --> pdb=" O VAL T 94 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ILE T 14 " --> pdb=" O GLU T 30 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N GLU T 30 " --> pdb=" O ILE T 14 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N TYR T 16 " --> pdb=" O LYS T 28 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'V' and resid 23 through 25 removed outlier: 3.845A pdb=" N MET V 532 " --> pdb=" O SER V 18 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'V' and resid 636 through 640 Processing sheet with id=AQ7, first strand: chain 'V' and resid 655 through 656 Processing sheet with id=AQ8, first strand: chain 'V' and resid 748 through 751 Processing sheet with id=AQ9, first strand: chain 'V' and resid 846 through 848 Processing sheet with id=AR1, first strand: chain 'V' and resid 1071 through 1073 removed outlier: 4.329A pdb=" N ILE V 958 " --> pdb=" O ILE V1073 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N THR V 954 " --> pdb=" O VAL V1113 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N VAL V1113 " --> pdb=" O THR V 954 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ILE V 956 " --> pdb=" O GLY V1111 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'V' and resid 1071 through 1073 removed outlier: 4.329A pdb=" N ILE V 958 " --> pdb=" O ILE V1073 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'X' and resid 102 through 104 removed outlier: 3.542A pdb=" N PHE X 154 " --> pdb=" O VAL X 134 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'X' and resid 107 through 109 removed outlier: 6.425A pdb=" N GLY X 107 " --> pdb=" O ILE X 174 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'X' and resid 257 through 259 removed outlier: 4.192A pdb=" N ILE X 252 " --> pdb=" O ILE X 259 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N VAL X 207 " --> pdb=" O ILE X 271 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N ARG X 273 " --> pdb=" O VAL X 207 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N PHE X 209 " --> pdb=" O ARG X 273 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'X' and resid 231 through 234 removed outlier: 3.629A pdb=" N THR X 231 " --> pdb=" O ILE X 264 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'X' and resid 238 through 239 removed outlier: 3.662A pdb=" N GLY X 247 " --> pdb=" O LEU X 239 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'X' and resid 400 through 401 removed outlier: 3.624A pdb=" N ARG X 400 " --> pdb=" O ASP X 333 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N SER X 331 " --> pdb=" O ILE X 285 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N ARG X 278 " --> pdb=" O HIS X 435 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N MET X 437 " --> pdb=" O ARG X 278 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N ILE X 280 " --> pdb=" O MET X 437 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N ILE X 439 " --> pdb=" O ILE X 280 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N LEU X 282 " --> pdb=" O ILE X 439 " (cutoff:3.500A) removed outlier: 8.632A pdb=" N ASP X 468 " --> pdb=" O THR X 434 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL X 436 " --> pdb=" O ASP X 468 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N ILE X 470 " --> pdb=" O VAL X 436 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N ILE X 438 " --> pdb=" O ILE X 470 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'X' and resid 400 through 401 removed outlier: 3.624A pdb=" N ARG X 400 " --> pdb=" O ASP X 333 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N ILE X 324 " --> pdb=" O ASP X 360 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N ASP X 360 " --> pdb=" O ILE X 324 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N ILE X 326 " --> pdb=" O VAL X 358 " (cutoff:3.500A) removed outlier: 9.166A pdb=" N LEU X1028 " --> pdb=" O SER X 351 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ASP X 353 " --> pdb=" O LEU X1028 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N LYS X1030 " --> pdb=" O ASP X 353 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N PHE X 355 " --> pdb=" O LYS X1030 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ARG X1038 " --> pdb=" O VAL X1029 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'X' and resid 387 through 389 Processing sheet with id=AS2, first strand: chain 'X' and resid 445 through 447 removed outlier: 6.311A pdb=" N PHE X 446 " --> pdb=" O ARG X 484 " (cutoff:3.500A) removed outlier: 8.399A pdb=" N ARG X 486 " --> pdb=" O PHE X 446 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N HIS X 494 " --> pdb=" O ILE X 851 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'X' and resid 898 through 899 removed outlier: 3.651A pdb=" N ILE X 899 " --> pdb=" O ILE X 950 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN X 949 " --> pdb=" O MET X 989 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR X 987 " --> pdb=" O CYS X 951 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL X1007 " --> pdb=" O HIS X 917 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'X' and resid 1344 through 1350 removed outlier: 3.545A pdb=" N ASN X1345 " --> pdb=" O TYR X1367 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N TYR X1367 " --> pdb=" O ASN X1345 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP X1368 " --> pdb=" O HIS X1378 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N HIS X1378 " --> pdb=" O ASP X1368 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N PHE X1377 " --> pdb=" O VAL X1082 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS X1079 " --> pdb=" O ILE X1412 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'X' and resid 1340 through 1342 removed outlier: 5.724A pdb=" N LEU X1341 " --> pdb=" O MET X1487 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS5 Processing sheet with id=AS6, first strand: chain 'X' and resid 1430 through 1432 removed outlier: 3.810A pdb=" N LEU X1519 " --> pdb=" O VAL X1430 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N TYR X1507 " --> pdb=" O HIS X1502 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'T' and resid 213 through 217 Processing sheet with id=AS8, first strand: chain 'T' and resid 244 through 247 Processing sheet with id=AS9, first strand: chain 'T' and resid 315 through 317 Processing sheet with id=AT1, first strand: chain 'T' and resid 486 through 491 3730 hydrogen bonds defined for protein. 10395 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 59.62 Time building geometry restraints manager: 31.73 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 29039 1.34 - 1.45: 17210 1.45 - 1.57: 54233 1.57 - 1.69: 0 1.69 - 1.81: 764 Bond restraints: 101246 Sorted by residual: bond pdb=" CA LYS J 147 " pdb=" C LYS J 147 " ideal model delta sigma weight residual 1.524 1.491 0.033 1.27e-02 6.20e+03 6.72e+00 bond pdb=" N LYS J 147 " pdb=" CA LYS J 147 " ideal model delta sigma weight residual 1.459 1.431 0.028 1.19e-02 7.06e+03 5.72e+00 bond pdb=" CA LYS B 147 " pdb=" C LYS B 147 " ideal model delta sigma weight residual 1.524 1.494 0.029 1.27e-02 6.20e+03 5.37e+00 bond pdb=" CA LYS J 147 " pdb=" CB LYS J 147 " ideal model delta sigma weight residual 1.529 1.495 0.034 1.55e-02 4.16e+03 4.86e+00 bond pdb=" N LYS B 147 " pdb=" CA LYS B 147 " ideal model delta sigma weight residual 1.459 1.433 0.026 1.19e-02 7.06e+03 4.80e+00 ... (remaining 101241 not shown) Histogram of bond angle deviations from ideal: 99.65 - 106.58: 2801 106.58 - 113.51: 55199 113.51 - 120.44: 37770 120.44 - 127.38: 40078 127.38 - 134.31: 1228 Bond angle restraints: 137076 Sorted by residual: angle pdb=" N LYS J 147 " pdb=" CA LYS J 147 " pdb=" C LYS J 147 " ideal model delta sigma weight residual 111.07 106.41 4.66 1.07e+00 8.73e-01 1.90e+01 angle pdb=" N LYS B 147 " pdb=" CA LYS B 147 " pdb=" C LYS B 147 " ideal model delta sigma weight residual 111.07 106.68 4.39 1.07e+00 8.73e-01 1.69e+01 angle pdb=" C ASP N 41 " pdb=" N THR N 42 " pdb=" CA THR N 42 " ideal model delta sigma weight residual 121.54 128.13 -6.59 1.91e+00 2.74e-01 1.19e+01 angle pdb=" C ASP F 41 " pdb=" N THR F 42 " pdb=" CA THR F 42 " ideal model delta sigma weight residual 121.54 128.07 -6.53 1.91e+00 2.74e-01 1.17e+01 angle pdb=" C ASP M 30 " pdb=" N GLN M 31 " pdb=" CA GLN M 31 " ideal model delta sigma weight residual 122.07 126.80 -4.73 1.43e+00 4.89e-01 1.09e+01 ... (remaining 137071 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.66: 54490 17.66 - 35.32: 5189 35.32 - 52.98: 779 52.98 - 70.64: 80 70.64 - 88.30: 38 Dihedral angle restraints: 60576 sinusoidal: 24716 harmonic: 35860 Sorted by residual: dihedral pdb=" CA VAL U 837 " pdb=" C VAL U 837 " pdb=" N ILE U 838 " pdb=" CA ILE U 838 " ideal model delta harmonic sigma weight residual 180.00 161.27 18.73 0 5.00e+00 4.00e-02 1.40e+01 dihedral pdb=" CA VAL V 837 " pdb=" C VAL V 837 " pdb=" N ILE V 838 " pdb=" CA ILE V 838 " ideal model delta harmonic sigma weight residual 180.00 161.40 18.60 0 5.00e+00 4.00e-02 1.38e+01 dihedral pdb=" C ILE W1420 " pdb=" N ILE W1420 " pdb=" CA ILE W1420 " pdb=" CB ILE W1420 " ideal model delta harmonic sigma weight residual -122.00 -131.14 9.14 0 2.50e+00 1.60e-01 1.34e+01 ... (remaining 60573 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 12187 0.057 - 0.114: 2490 0.114 - 0.171: 356 0.171 - 0.228: 20 0.228 - 0.285: 5 Chirality restraints: 15058 Sorted by residual: chirality pdb=" CB THR W 138 " pdb=" CA THR W 138 " pdb=" OG1 THR W 138 " pdb=" CG2 THR W 138 " both_signs ideal model delta sigma weight residual False 2.55 2.27 0.29 2.00e-01 2.50e+01 2.03e+00 chirality pdb=" CB THR X 138 " pdb=" CA THR X 138 " pdb=" OG1 THR X 138 " pdb=" CG2 THR X 138 " both_signs ideal model delta sigma weight residual False 2.55 2.27 0.28 2.00e-01 2.50e+01 2.00e+00 chirality pdb=" CG LEU J 566 " pdb=" CB LEU J 566 " pdb=" CD1 LEU J 566 " pdb=" CD2 LEU J 566 " both_signs ideal model delta sigma weight residual False -2.59 -2.31 -0.28 2.00e-01 2.50e+01 1.99e+00 ... (remaining 15055 not shown) Planarity restraints: 17372 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP B1001 " -0.037 2.00e-02 2.50e+03 2.89e-02 2.09e+01 pdb=" CG TRP B1001 " 0.078 2.00e-02 2.50e+03 pdb=" CD1 TRP B1001 " -0.028 2.00e-02 2.50e+03 pdb=" CD2 TRP B1001 " -0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP B1001 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP B1001 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP B1001 " -0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP B1001 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP B1001 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP B1001 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP J1001 " 0.037 2.00e-02 2.50e+03 2.86e-02 2.05e+01 pdb=" CG TRP J1001 " -0.077 2.00e-02 2.50e+03 pdb=" CD1 TRP J1001 " 0.027 2.00e-02 2.50e+03 pdb=" CD2 TRP J1001 " 0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP J1001 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP J1001 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP J1001 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP J1001 " -0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP J1001 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRP J1001 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR B 793 " -0.049 5.00e-02 4.00e+02 7.45e-02 8.87e+00 pdb=" N PRO B 794 " 0.129 5.00e-02 4.00e+02 pdb=" CA PRO B 794 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO B 794 " -0.041 5.00e-02 4.00e+02 ... (remaining 17369 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 14138 2.76 - 3.30: 86369 3.30 - 3.83: 166678 3.83 - 4.37: 197640 4.37 - 4.90: 342006 Nonbonded interactions: 806831 Sorted by model distance: nonbonded pdb=" O VAL U 667 " pdb=" OH TYR U 862 " model vdw 2.230 2.440 nonbonded pdb=" O VAL V 667 " pdb=" OH TYR V 862 " model vdw 2.234 2.440 nonbonded pdb=" OG SER M 76 " pdb=" OD1 ASP M 78 " model vdw 2.247 2.440 nonbonded pdb=" OG SER E 76 " pdb=" OD1 ASP E 78 " model vdw 2.247 2.440 nonbonded pdb=" OD2 ASP C 786 " pdb=" OG SER H 265 " model vdw 2.275 2.440 ... (remaining 806826 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'I' } ncs_group { reference = (chain 'B' and (resid 2 through 611 or resid 626 through 937 or resid 940 throug \ h 963 or resid 995 through 1037 or resid 1101 through 1104)) selection = (chain 'G' and (resid 2 through 533 or resid 539 through 611 or resid 626 throug \ h 1037 or resid 1101 through 1104)) selection = (chain 'J' and (resid 2 through 611 or resid 626 through 937 or resid 940 throug \ h 963 or resid 995 through 1037 or resid 1101 through 1104)) selection = (chain 'O' and (resid 2 through 533 or resid 539 through 611 or resid 626 throug \ h 1037 or resid 1101 through 1104)) } ncs_group { reference = chain 'C' selection = chain 'Q' } ncs_group { reference = (chain 'D' and (resid 1 through 248 or resid 288 through 346)) selection = chain 'E' selection = (chain 'F' and (resid 1 through 248 or resid 288 through 346)) selection = (chain 'L' and (resid 1 through 248 or resid 288 through 346)) selection = chain 'M' selection = (chain 'N' and (resid 1 through 248 or resid 288 through 346)) } ncs_group { reference = chain 'H' selection = chain 'P' } ncs_group { reference = chain 'S' selection = chain 'T' } ncs_group { reference = chain 'U' selection = chain 'V' } ncs_group { reference = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 14.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 53.030 Check model and map are aligned: 1.090 Set scattering table: 0.710 Process input model: 236.900 Find NCS groups from input model: 5.950 Set up NCS constraints: 0.750 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: 0.030 Load rotamer database and sin/cos tables:11.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 324.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 101246 Z= 0.170 Angle : 0.589 10.349 137076 Z= 0.309 Chirality : 0.047 0.285 15058 Planarity : 0.005 0.074 17372 Dihedral : 13.450 88.304 37300 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 0.00 % Allowed : 0.05 % Favored : 99.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.07), residues: 11958 helix: -0.68 (0.08), residues: 3268 sheet: -0.53 (0.10), residues: 3086 loop : -1.16 (0.08), residues: 5604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.002 TRP B1001 HIS 0.013 0.001 HIS O1013 PHE 0.031 0.002 PHE I1186 TYR 0.028 0.001 TYR T 337 ARG 0.006 0.000 ARG C 303 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2632 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2632 time to evaluate : 8.273 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: C 326 LEU cc_start: 0.6921 (tp) cc_final: 0.6700 (tp) REVERT: C 390 PHE cc_start: 0.7427 (t80) cc_final: 0.7101 (t80) REVERT: C 412 MET cc_start: 0.3187 (mmt) cc_final: 0.2842 (tpp) REVERT: C 802 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7935 (tm-30) REVERT: C 807 ASN cc_start: 0.7936 (t0) cc_final: 0.7236 (t0) REVERT: C 1075 TYR cc_start: 0.6486 (m-80) cc_final: 0.6178 (m-80) REVERT: C 1090 GLU cc_start: 0.4658 (mt-10) cc_final: 0.4158 (tp30) REVERT: C 1112 CYS cc_start: 0.6184 (t) cc_final: 0.5936 (t) REVERT: C 1140 CYS cc_start: 0.5525 (t) cc_final: 0.4156 (t) REVERT: C 1145 MET cc_start: 0.7065 (mmp) cc_final: 0.6499 (mmt) REVERT: E 2 GLN cc_start: 0.8221 (pt0) cc_final: 0.7904 (pm20) REVERT: E 37 LYS cc_start: 0.8429 (pttt) cc_final: 0.8193 (ptmm) REVERT: E 44 ASN cc_start: 0.8389 (t0) cc_final: 0.8126 (m-40) REVERT: E 97 ARG cc_start: 0.7450 (tpt-90) cc_final: 0.7100 (mtp180) REVERT: E 150 LEU cc_start: 0.7730 (tt) cc_final: 0.7383 (tm) REVERT: E 157 LEU cc_start: 0.7334 (mt) cc_final: 0.7026 (mm) REVERT: E 226 ARG cc_start: 0.7877 (mtm-85) cc_final: 0.7645 (mtt-85) REVERT: E 246 THR cc_start: 0.8423 (m) cc_final: 0.8167 (p) REVERT: G 8 THR cc_start: 0.8428 (p) cc_final: 0.8037 (p) REVERT: G 18 TYR cc_start: 0.7863 (m-80) cc_final: 0.7130 (m-80) REVERT: G 80 PHE cc_start: 0.7950 (p90) cc_final: 0.7127 (p90) REVERT: G 262 THR cc_start: 0.8035 (m) cc_final: 0.7694 (m) REVERT: G 379 ASN cc_start: 0.8497 (t0) cc_final: 0.8260 (t0) REVERT: G 416 SER cc_start: 0.7935 (m) cc_final: 0.7438 (p) REVERT: G 428 VAL cc_start: 0.7879 (p) cc_final: 0.7663 (m) REVERT: G 501 LYS cc_start: 0.8659 (mmtt) cc_final: 0.8406 (mmpt) REVERT: G 504 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7854 (tt0) REVERT: G 531 ASP cc_start: 0.7985 (t0) cc_final: 0.7495 (t0) REVERT: G 543 ARG cc_start: 0.7833 (ttt-90) cc_final: 0.7210 (ttt-90) REVERT: G 607 ILE cc_start: 0.8453 (mm) cc_final: 0.8157 (mm) REVERT: G 609 LYS cc_start: 0.8344 (mttt) cc_final: 0.8012 (mtmm) REVERT: G 649 TYR cc_start: 0.5747 (m-10) cc_final: 0.4834 (m-80) REVERT: G 652 LYS cc_start: 0.8794 (mttt) cc_final: 0.8272 (mmpt) REVERT: G 655 ILE cc_start: 0.8356 (mt) cc_final: 0.8133 (mt) REVERT: G 662 TYR cc_start: 0.8799 (m-80) cc_final: 0.8316 (m-80) REVERT: G 681 ILE cc_start: 0.8741 (mt) cc_final: 0.8521 (mt) REVERT: G 715 GLN cc_start: 0.7128 (mm-40) cc_final: 0.6860 (mm110) REVERT: G 801 GLN cc_start: 0.7512 (tp40) cc_final: 0.7165 (tp40) REVERT: G 805 ASN cc_start: 0.7819 (m-40) cc_final: 0.7149 (m-40) REVERT: G 861 SER cc_start: 0.8238 (m) cc_final: 0.7917 (t) REVERT: G 876 GLN cc_start: 0.6896 (mt0) cc_final: 0.6469 (mt0) REVERT: H 16 VAL cc_start: 0.7676 (t) cc_final: 0.7468 (m) REVERT: H 39 GLU cc_start: 0.8232 (pt0) cc_final: 0.7989 (pm20) REVERT: H 112 TYR cc_start: 0.7017 (m-10) cc_final: 0.6768 (m-80) REVERT: H 282 LYS cc_start: 0.7967 (tttt) cc_final: 0.7762 (ttpt) REVERT: A 166 TYR cc_start: 0.7831 (m-10) cc_final: 0.7602 (m-10) REVERT: A 386 THR cc_start: 0.7433 (p) cc_final: 0.7124 (p) REVERT: A 542 ASN cc_start: 0.7365 (t0) cc_final: 0.7045 (t0) REVERT: A 547 VAL cc_start: 0.6747 (m) cc_final: 0.6424 (m) REVERT: A 662 THR cc_start: 0.7090 (p) cc_final: 0.6818 (t) REVERT: A 673 ARG cc_start: 0.7584 (mtt180) cc_final: 0.7257 (mtt-85) REVERT: A 695 SER cc_start: 0.8289 (t) cc_final: 0.8036 (p) REVERT: A 705 ARG cc_start: 0.7745 (ttp-110) cc_final: 0.7425 (ttp-110) REVERT: A 841 GLN cc_start: 0.8179 (tp40) cc_final: 0.7910 (tp40) REVERT: A 887 MET cc_start: 0.8536 (mtp) cc_final: 0.8302 (mtt) REVERT: A 1232 ILE cc_start: 0.8849 (mm) cc_final: 0.8602 (mm) REVERT: A 1328 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7871 (mm-30) REVERT: B 27 GLU cc_start: 0.7722 (pt0) cc_final: 0.7369 (pt0) REVERT: B 37 ASN cc_start: 0.7806 (t0) cc_final: 0.7497 (t0) REVERT: B 40 ASP cc_start: 0.8696 (t0) cc_final: 0.8242 (t0) REVERT: B 62 GLU cc_start: 0.7898 (mp0) cc_final: 0.7525 (mp0) REVERT: B 73 LYS cc_start: 0.8471 (tttt) cc_final: 0.8184 (tttm) REVERT: B 173 ASP cc_start: 0.7373 (t70) cc_final: 0.7081 (t0) REVERT: B 220 LYS cc_start: 0.8278 (mtmm) cc_final: 0.7776 (tptm) REVERT: B 238 THR cc_start: 0.8502 (t) cc_final: 0.7060 (m) REVERT: B 316 GLU cc_start: 0.8744 (tt0) cc_final: 0.8300 (tm-30) REVERT: B 352 GLU cc_start: 0.8591 (mt-10) cc_final: 0.8326 (mt-10) REVERT: B 649 TYR cc_start: 0.7091 (m-10) cc_final: 0.6804 (m-10) REVERT: B 652 LYS cc_start: 0.8914 (mmmm) cc_final: 0.8474 (mmmm) REVERT: B 681 ILE cc_start: 0.8590 (mt) cc_final: 0.8242 (mt) REVERT: B 719 MET cc_start: 0.6813 (mmm) cc_final: 0.6048 (tpp) REVERT: B 722 GLU cc_start: 0.7682 (pp20) cc_final: 0.6612 (pp20) REVERT: B 1022 ASP cc_start: 0.8366 (t0) cc_final: 0.8005 (t0) REVERT: D 37 LYS cc_start: 0.8472 (pttt) cc_final: 0.8223 (pttp) REVERT: D 56 SER cc_start: 0.9061 (m) cc_final: 0.8741 (t) REVERT: D 244 LYS cc_start: 0.8142 (ttpt) cc_final: 0.7658 (ttmm) REVERT: D 327 LYS cc_start: 0.8336 (mmtt) cc_final: 0.7779 (mmtt) REVERT: F 99 ASN cc_start: 0.7890 (t0) cc_final: 0.7671 (p0) REVERT: F 185 VAL cc_start: 0.8198 (t) cc_final: 0.7903 (m) REVERT: F 196 ARG cc_start: 0.7509 (mmm-85) cc_final: 0.7217 (tpp-160) REVERT: F 202 LEU cc_start: 0.8387 (mp) cc_final: 0.7849 (mp) REVERT: F 235 CYS cc_start: 0.6289 (m) cc_final: 0.5508 (t) REVERT: F 315 THR cc_start: 0.8472 (p) cc_final: 0.8218 (p) REVERT: F 345 ILE cc_start: 0.8623 (mm) cc_final: 0.8342 (mm) REVERT: Q 144 MET cc_start: 0.5464 (mmm) cc_final: 0.4799 (ttp) REVERT: Q 412 MET cc_start: 0.2726 (mmt) cc_final: 0.1889 (ptm) REVERT: Q 617 THR cc_start: 0.8013 (p) cc_final: 0.7774 (t) REVERT: Q 802 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7735 (tm-30) REVERT: Q 807 ASN cc_start: 0.8075 (t0) cc_final: 0.7324 (t0) REVERT: Q 1019 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7392 (mt-10) REVERT: Q 1140 CYS cc_start: 0.5394 (t) cc_final: 0.3935 (t) REVERT: Q 1145 MET cc_start: 0.7125 (mmp) cc_final: 0.6540 (tpt) REVERT: M 4 PHE cc_start: 0.8386 (p90) cc_final: 0.8168 (p90) REVERT: M 37 LYS cc_start: 0.8465 (pttt) cc_final: 0.8218 (pttt) REVERT: M 44 ASN cc_start: 0.8427 (t0) cc_final: 0.7970 (m-40) REVERT: M 100 LYS cc_start: 0.8353 (tttm) cc_final: 0.8145 (tmtm) REVERT: M 157 LEU cc_start: 0.7345 (mt) cc_final: 0.7124 (mm) REVERT: M 246 THR cc_start: 0.8458 (m) cc_final: 0.8164 (p) REVERT: O 60 TYR cc_start: 0.7069 (p90) cc_final: 0.6785 (p90) REVERT: O 76 TYR cc_start: 0.6825 (m-80) cc_final: 0.6496 (m-80) REVERT: O 78 ARG cc_start: 0.6984 (ttt180) cc_final: 0.6353 (tpp80) REVERT: O 80 PHE cc_start: 0.7964 (p90) cc_final: 0.6885 (p90) REVERT: O 247 ASN cc_start: 0.8370 (t0) cc_final: 0.8031 (t0) REVERT: O 262 THR cc_start: 0.8018 (m) cc_final: 0.7764 (m) REVERT: O 266 TRP cc_start: 0.5995 (m100) cc_final: 0.5794 (m100) REVERT: O 374 TYR cc_start: 0.8211 (m-80) cc_final: 0.7754 (m-80) REVERT: O 378 SER cc_start: 0.7386 (p) cc_final: 0.7053 (t) REVERT: O 379 ASN cc_start: 0.8490 (t0) cc_final: 0.8203 (t0) REVERT: O 416 SER cc_start: 0.7929 (m) cc_final: 0.7578 (t) REVERT: O 504 GLU cc_start: 0.8340 (mt-10) cc_final: 0.7910 (tt0) REVERT: O 609 LYS cc_start: 0.8780 (mttt) cc_final: 0.8372 (mttt) REVERT: O 652 LYS cc_start: 0.8734 (mttt) cc_final: 0.8220 (mmpt) REVERT: O 655 ILE cc_start: 0.8412 (mt) cc_final: 0.8166 (mt) REVERT: O 656 ILE cc_start: 0.8933 (mt) cc_final: 0.8454 (tt) REVERT: O 662 TYR cc_start: 0.8718 (m-80) cc_final: 0.8447 (m-80) REVERT: O 715 GLN cc_start: 0.7060 (mm-40) cc_final: 0.6825 (mm-40) REVERT: O 755 LEU cc_start: 0.7648 (mt) cc_final: 0.7442 (mt) REVERT: O 805 ASN cc_start: 0.7848 (m-40) cc_final: 0.7088 (m-40) REVERT: O 861 SER cc_start: 0.8116 (m) cc_final: 0.7725 (t) REVERT: P 36 PHE cc_start: 0.7167 (m-80) cc_final: 0.6906 (m-10) REVERT: P 39 GLU cc_start: 0.8350 (pt0) cc_final: 0.8104 (pm20) REVERT: P 112 TYR cc_start: 0.7037 (m-10) cc_final: 0.6751 (m-80) REVERT: P 246 THR cc_start: 0.8527 (t) cc_final: 0.8308 (p) REVERT: P 253 PHE cc_start: 0.7240 (m-80) cc_final: 0.6956 (m-80) REVERT: P 276 ASN cc_start: 0.7188 (m-40) cc_final: 0.6910 (p0) REVERT: I 166 TYR cc_start: 0.8024 (m-10) cc_final: 0.7727 (m-10) REVERT: I 346 ASP cc_start: 0.8303 (t70) cc_final: 0.7326 (m-30) REVERT: I 386 THR cc_start: 0.7509 (p) cc_final: 0.7230 (p) REVERT: I 474 ARG cc_start: 0.7367 (mtt180) cc_final: 0.6967 (ttm-80) REVERT: I 534 THR cc_start: 0.8359 (p) cc_final: 0.8121 (t) REVERT: I 542 ASN cc_start: 0.7423 (t0) cc_final: 0.6942 (t0) REVERT: I 702 TYR cc_start: 0.7934 (t80) cc_final: 0.7555 (t80) REVERT: I 705 ARG cc_start: 0.7753 (ttp-110) cc_final: 0.7394 (ttp-110) REVERT: I 885 LYS cc_start: 0.7804 (ptmm) cc_final: 0.7604 (ptmm) REVERT: I 1232 ILE cc_start: 0.8836 (mm) cc_final: 0.8584 (mp) REVERT: I 1277 LYS cc_start: 0.8828 (mttm) cc_final: 0.8603 (mttt) REVERT: I 1328 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7897 (mm-30) REVERT: I 1329 GLN cc_start: 0.7277 (mp-120) cc_final: 0.6897 (mp-120) REVERT: J 27 GLU cc_start: 0.7858 (pt0) cc_final: 0.7172 (pt0) REVERT: J 37 ASN cc_start: 0.7721 (t0) cc_final: 0.7350 (t0) REVERT: J 40 ASP cc_start: 0.8721 (t0) cc_final: 0.8351 (t0) REVERT: J 45 LYS cc_start: 0.8493 (tttt) cc_final: 0.8291 (ttpp) REVERT: J 65 ILE cc_start: 0.8836 (mp) cc_final: 0.8616 (mt) REVERT: J 73 LYS cc_start: 0.8453 (tttt) cc_final: 0.8241 (tttm) REVERT: J 220 LYS cc_start: 0.8346 (mtmm) cc_final: 0.7933 (tptm) REVERT: J 238 THR cc_start: 0.8451 (t) cc_final: 0.7130 (m) REVERT: J 300 ARG cc_start: 0.7642 (mmt180) cc_final: 0.7362 (mmt90) REVERT: J 316 GLU cc_start: 0.8838 (tt0) cc_final: 0.8109 (tt0) REVERT: J 373 ASP cc_start: 0.8361 (t0) cc_final: 0.8115 (t0) REVERT: J 681 ILE cc_start: 0.8592 (mt) cc_final: 0.8271 (mt) REVERT: J 719 MET cc_start: 0.6840 (mmm) cc_final: 0.6155 (tpp) REVERT: J 722 GLU cc_start: 0.7665 (pp20) cc_final: 0.6513 (pp20) REVERT: J 768 THR cc_start: 0.8476 (t) cc_final: 0.8250 (m) REVERT: J 801 GLN cc_start: 0.7928 (tp40) cc_final: 0.7411 (tp-100) REVERT: J 839 ASP cc_start: 0.8236 (m-30) cc_final: 0.7842 (m-30) REVERT: J 1022 ASP cc_start: 0.8349 (t0) cc_final: 0.8131 (t0) REVERT: L 56 SER cc_start: 0.9068 (m) cc_final: 0.8718 (t) REVERT: L 67 GLU cc_start: 0.8435 (pt0) cc_final: 0.8209 (pt0) REVERT: L 239 ARG cc_start: 0.7711 (mpt-90) cc_final: 0.7435 (mpt-90) REVERT: L 327 LYS cc_start: 0.8264 (mmtt) cc_final: 0.7533 (mmtt) REVERT: L 346 THR cc_start: 0.8077 (t) cc_final: 0.7538 (m) REVERT: N 99 ASN cc_start: 0.7935 (t0) cc_final: 0.7715 (p0) REVERT: N 185 VAL cc_start: 0.8276 (t) cc_final: 0.7995 (m) REVERT: N 235 CYS cc_start: 0.6056 (m) cc_final: 0.5581 (t) REVERT: N 244 LYS cc_start: 0.8827 (tttm) cc_final: 0.8256 (tttp) REVERT: N 311 SER cc_start: 0.8135 (t) cc_final: 0.7904 (p) REVERT: N 315 THR cc_start: 0.8442 (p) cc_final: 0.8137 (p) REVERT: U 373 MET cc_start: -0.1281 (mtt) cc_final: -0.2009 (mtt) REVERT: U 532 MET cc_start: -0.2691 (tmm) cc_final: -0.3182 (ttm) REVERT: U 557 VAL cc_start: 0.5490 (t) cc_final: 0.5235 (p) REVERT: U 844 TYR cc_start: 0.6407 (m-10) cc_final: 0.6205 (m-10) REVERT: U 959 ARG cc_start: 0.4509 (ttp-170) cc_final: 0.4252 (ptm160) REVERT: U 961 ASP cc_start: 0.7191 (p0) cc_final: 0.6646 (p0) REVERT: U 970 GLU cc_start: 0.7961 (tt0) cc_final: 0.7709 (tm-30) REVERT: U 971 ASP cc_start: 0.8407 (m-30) cc_final: 0.7426 (m-30) REVERT: U 972 LEU cc_start: 0.8786 (mt) cc_final: 0.8575 (mt) REVERT: U 1083 GLU cc_start: 0.6808 (mt-10) cc_final: 0.6592 (mp0) REVERT: U 1101 LEU cc_start: 0.9019 (tp) cc_final: 0.8707 (pp) REVERT: U 1139 TYR cc_start: 0.6558 (m-80) cc_final: 0.6061 (m-10) REVERT: W 313 LYS cc_start: 0.6376 (ttpt) cc_final: 0.6128 (mttp) REVERT: W 404 VAL cc_start: 0.3845 (t) cc_final: 0.3207 (t) REVERT: W 465 MET cc_start: 0.0332 (mtt) cc_final: 0.0050 (mtp) REVERT: W 467 MET cc_start: -0.2530 (mmt) cc_final: -0.4519 (pmm) REVERT: W 528 MET cc_start: 0.4777 (mtt) cc_final: 0.4492 (mmp) REVERT: W 1094 MET cc_start: 0.0944 (mtp) cc_final: 0.0710 (mtp) REVERT: W 1487 MET cc_start: -0.0931 (mtp) cc_final: -0.1163 (ppp) REVERT: W 1575 MET cc_start: 0.3270 (mtp) cc_final: 0.3033 (mtp) REVERT: S 95 PHE cc_start: 0.6497 (m-80) cc_final: 0.5608 (m-80) REVERT: S 114 MET cc_start: 0.0497 (tmm) cc_final: 0.0212 (ptt) REVERT: S 290 VAL cc_start: 0.3859 (t) cc_final: 0.3422 (m) REVERT: S 460 MET cc_start: 0.7274 (mmm) cc_final: 0.6878 (mmm) REVERT: S 565 MET cc_start: -0.1765 (mmt) cc_final: -0.2534 (mmt) REVERT: S 614 ASN cc_start: 0.7276 (m-40) cc_final: 0.6856 (t0) REVERT: V 381 MET cc_start: 0.0768 (mtp) cc_final: -0.0745 (tpt) REVERT: V 539 MET cc_start: 0.1660 (mtp) cc_final: -0.0261 (tmm) REVERT: V 540 ASN cc_start: 0.4568 (p0) cc_final: 0.3960 (m-40) REVERT: V 892 TYR cc_start: 0.5895 (m-80) cc_final: 0.5487 (m-80) REVERT: V 919 LYS cc_start: 0.7361 (mmmm) cc_final: 0.6850 (mmmm) REVERT: V 971 ASP cc_start: 0.8371 (m-30) cc_final: 0.7223 (m-30) REVERT: V 1087 LEU cc_start: 0.8757 (mt) cc_final: 0.8533 (mt) REVERT: V 1101 LEU cc_start: 0.8501 (tp) cc_final: 0.8056 (pp) REVERT: X 401 PHE cc_start: 0.2030 (m-80) cc_final: 0.1141 (m-10) REVERT: X 404 VAL cc_start: 0.4753 (t) cc_final: 0.3979 (m) REVERT: X 467 MET cc_start: -0.4137 (mmt) cc_final: -0.4771 (pmm) REVERT: X 939 MET cc_start: -0.0818 (mtt) cc_final: -0.1076 (ptp) REVERT: X 1340 ILE cc_start: 0.2003 (mp) cc_final: 0.1783 (pp) REVERT: X 1342 MET cc_start: -0.0054 (mmt) cc_final: -0.0388 (mmt) REVERT: X 1409 MET cc_start: 0.0997 (ttt) cc_final: 0.0636 (ttt) REVERT: X 1471 ASN cc_start: -0.0356 (m110) cc_final: -0.0923 (t0) REVERT: X 1575 MET cc_start: -0.1442 (mtp) cc_final: -0.1704 (mtp) REVERT: T 220 GLU cc_start: 0.1145 (mp0) cc_final: 0.0557 (tp30) REVERT: T 463 LYS cc_start: 0.7804 (ttpt) cc_final: 0.7472 (ttpt) REVERT: T 565 MET cc_start: -0.1657 (mmt) cc_final: -0.2129 (mmt) REVERT: T 614 ASN cc_start: 0.6417 (m-40) cc_final: 0.6074 (t0) outliers start: 0 outliers final: 6 residues processed: 2632 average time/residue: 1.7010 time to fit residues: 6286.1826 Evaluate side-chains 1880 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1874 time to evaluate : 8.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain B residue 510 ILE Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain M residue 229 GLN Chi-restraints excluded: chain J residue 510 ILE Chi-restraints excluded: chain L residue 133 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 1026 optimal weight: 8.9990 chunk 921 optimal weight: 20.0000 chunk 511 optimal weight: 0.9980 chunk 314 optimal weight: 1.9990 chunk 621 optimal weight: 4.9990 chunk 492 optimal weight: 2.9990 chunk 953 optimal weight: 7.9990 chunk 368 optimal weight: 2.9990 chunk 579 optimal weight: 1.9990 chunk 709 optimal weight: 3.9990 chunk 1104 optimal weight: 3.9990 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 ASN C 847 HIS E 195 GLN E 291 ASN E 337 ASN ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 172 HIS G 236 HIS G 350 ASN G 601 ASN H 95 HIS ** H 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 267 ASN ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 153 ASN ** B 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 389 GLN B 539 ASN ** D 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 300 HIS ** F 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 ASN ** F 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 28 ASN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 90 ASN Q 439 HIS Q 847 HIS Q1003 HIS Q1081 HIS ** M 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 211 HIS ** M 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 886 GLN ** P 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 227 GLN I 148 ASN ** I 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 ASN ** I 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 22 ASN J 389 GLN J 539 ASN J 811 GLN ** L 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 300 HIS ** N 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 195 GLN N 337 ASN U 7 ASN U 24 GLN ** U 395 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 547 ASN U 555 GLN U 938 ASN U 945 GLN W 305 ASN W 533 ASN S 12 HIS V 951 GLN T 348 ASN ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7110 moved from start: 0.2779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.079 101246 Z= 0.386 Angle : 0.669 11.718 137076 Z= 0.348 Chirality : 0.048 0.203 15058 Planarity : 0.005 0.077 17372 Dihedral : 4.825 82.519 13211 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 13.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 3.42 % Allowed : 12.09 % Favored : 84.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.08), residues: 11958 helix: 0.17 (0.09), residues: 3340 sheet: -0.53 (0.09), residues: 3060 loop : -1.02 (0.08), residues: 5558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP B1001 HIS 0.012 0.002 HIS M 300 PHE 0.035 0.002 PHE V 408 TYR 0.029 0.002 TYR O 234 ARG 0.010 0.001 ARG G 611 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2409 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 2030 time to evaluate : 9.397 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: C 174 LEU cc_start: 0.6060 (OUTLIER) cc_final: 0.5798 (mm) REVERT: C 180 ASN cc_start: 0.4262 (m-40) cc_final: 0.4016 (m-40) REVERT: C 390 PHE cc_start: 0.7699 (t80) cc_final: 0.7414 (t80) REVERT: C 788 LYS cc_start: 0.8699 (pttt) cc_final: 0.8424 (pttp) REVERT: C 802 GLU cc_start: 0.8360 (tm-30) cc_final: 0.7767 (tm-30) REVERT: C 830 MET cc_start: 0.8556 (mtm) cc_final: 0.8295 (mtm) REVERT: C 864 ARG cc_start: 0.7618 (mtm-85) cc_final: 0.7398 (mtm-85) REVERT: C 883 ARG cc_start: 0.6434 (mmm160) cc_final: 0.6215 (mmm160) REVERT: C 1075 TYR cc_start: 0.6467 (m-80) cc_final: 0.6238 (m-80) REVERT: E 2 GLN cc_start: 0.8255 (pt0) cc_final: 0.7946 (pm20) REVERT: E 10 ASP cc_start: 0.8025 (t0) cc_final: 0.7780 (t0) REVERT: E 37 LYS cc_start: 0.8427 (pttt) cc_final: 0.8157 (ptmm) REVERT: E 44 ASN cc_start: 0.8474 (t0) cc_final: 0.7872 (m-40) REVERT: E 168 ASP cc_start: 0.8030 (OUTLIER) cc_final: 0.7731 (t70) REVERT: G 72 GLU cc_start: 0.6958 (OUTLIER) cc_final: 0.6418 (pt0) REVERT: G 162 LEU cc_start: 0.8059 (mt) cc_final: 0.7838 (tm) REVERT: G 180 ASP cc_start: 0.8246 (t0) cc_final: 0.7884 (p0) REVERT: G 379 ASN cc_start: 0.8787 (t0) cc_final: 0.8549 (t0) REVERT: G 387 MET cc_start: 0.7044 (ttt) cc_final: 0.6753 (ttt) REVERT: G 393 ILE cc_start: 0.8325 (pp) cc_final: 0.7753 (mp) REVERT: G 416 SER cc_start: 0.8424 (m) cc_final: 0.7855 (p) REVERT: G 501 LYS cc_start: 0.8762 (mmtt) cc_final: 0.8490 (mmpt) REVERT: G 504 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8210 (mt-10) REVERT: G 522 ASP cc_start: 0.7660 (t70) cc_final: 0.6959 (t70) REVERT: G 531 ASP cc_start: 0.8294 (t0) cc_final: 0.7854 (t0) REVERT: G 543 ARG cc_start: 0.8427 (ttt-90) cc_final: 0.7909 (ttt-90) REVERT: G 571 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.8077 (tp30) REVERT: G 607 ILE cc_start: 0.8673 (mm) cc_final: 0.8410 (mm) REVERT: G 609 LYS cc_start: 0.8500 (mttt) cc_final: 0.8294 (tptp) REVERT: G 652 LYS cc_start: 0.8828 (mttt) cc_final: 0.8401 (mmpt) REVERT: G 655 ILE cc_start: 0.8521 (mt) cc_final: 0.8276 (mt) REVERT: G 861 SER cc_start: 0.8444 (m) cc_final: 0.8088 (t) REVERT: G 873 LYS cc_start: 0.8585 (OUTLIER) cc_final: 0.8317 (tttm) REVERT: G 886 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7523 (mm110) REVERT: H 39 GLU cc_start: 0.8207 (pt0) cc_final: 0.7972 (pm20) REVERT: H 112 TYR cc_start: 0.7602 (m-10) cc_final: 0.7195 (m-80) REVERT: H 129 GLU cc_start: 0.6885 (mp0) cc_final: 0.6632 (mp0) REVERT: H 183 LYS cc_start: 0.7669 (OUTLIER) cc_final: 0.7466 (mppt) REVERT: H 258 TRP cc_start: 0.6446 (m-10) cc_final: 0.6072 (m-10) REVERT: H 282 LYS cc_start: 0.8113 (tttt) cc_final: 0.7803 (ttpt) REVERT: H 290 GLU cc_start: 0.8402 (mm-30) cc_final: 0.7844 (mp0) REVERT: A 537 ARG cc_start: 0.8195 (ttp80) cc_final: 0.7917 (ttp80) REVERT: A 542 ASN cc_start: 0.7425 (t0) cc_final: 0.6992 (t0) REVERT: A 545 LEU cc_start: 0.8320 (mp) cc_final: 0.7964 (mt) REVERT: A 671 ASN cc_start: 0.8185 (m-40) cc_final: 0.7970 (m-40) REVERT: A 677 ILE cc_start: 0.8168 (mm) cc_final: 0.7562 (tt) REVERT: A 705 ARG cc_start: 0.7888 (ttp-110) cc_final: 0.7579 (ttp-110) REVERT: A 1201 LYS cc_start: 0.8654 (mtmt) cc_final: 0.8102 (mtpt) REVERT: A 1232 ILE cc_start: 0.9124 (mm) cc_final: 0.8860 (mm) REVERT: A 1243 ARG cc_start: 0.8588 (mmm-85) cc_final: 0.8376 (mmt-90) REVERT: A 1326 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8381 (mp0) REVERT: A 1327 ASN cc_start: 0.8494 (m-40) cc_final: 0.8258 (t0) REVERT: A 1329 GLN cc_start: 0.7394 (mp-120) cc_final: 0.7039 (mp-120) REVERT: B 27 GLU cc_start: 0.7698 (pt0) cc_final: 0.7383 (pt0) REVERT: B 37 ASN cc_start: 0.7699 (t0) cc_final: 0.7339 (t0) REVERT: B 40 ASP cc_start: 0.8858 (t0) cc_final: 0.8489 (t0) REVERT: B 57 CYS cc_start: 0.8573 (t) cc_final: 0.8212 (p) REVERT: B 62 GLU cc_start: 0.7964 (mp0) cc_final: 0.7513 (mp0) REVERT: B 64 GLU cc_start: 0.7174 (pt0) cc_final: 0.6931 (pt0) REVERT: B 73 LYS cc_start: 0.8563 (tttt) cc_final: 0.8238 (tttp) REVERT: B 205 SER cc_start: 0.8377 (OUTLIER) cc_final: 0.8157 (m) REVERT: B 220 LYS cc_start: 0.8402 (mtmm) cc_final: 0.7759 (tptm) REVERT: B 351 ILE cc_start: 0.8910 (mt) cc_final: 0.8609 (mm) REVERT: B 565 ASP cc_start: 0.7981 (t0) cc_final: 0.7651 (t0) REVERT: B 605 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7266 (mm-30) REVERT: B 634 ARG cc_start: 0.8018 (mmm160) cc_final: 0.7429 (mmm160) REVERT: B 652 LYS cc_start: 0.9061 (mmmm) cc_final: 0.8672 (mmmm) REVERT: B 672 PHE cc_start: 0.7746 (m-10) cc_final: 0.7522 (m-10) REVERT: B 681 ILE cc_start: 0.8724 (mt) cc_final: 0.8500 (mt) REVERT: B 719 MET cc_start: 0.6925 (mmm) cc_final: 0.6708 (tpp) REVERT: B 722 GLU cc_start: 0.7566 (pp20) cc_final: 0.6723 (pp20) REVERT: B 738 ASN cc_start: 0.6980 (OUTLIER) cc_final: 0.6606 (p0) REVERT: B 783 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.8020 (mt-10) REVERT: B 869 THR cc_start: 0.8533 (OUTLIER) cc_final: 0.8197 (p) REVERT: B 1022 ASP cc_start: 0.8529 (t0) cc_final: 0.8101 (OUTLIER) REVERT: D 96 ARG cc_start: 0.7998 (mtm180) cc_final: 0.7795 (mtm180) REVERT: D 236 LYS cc_start: 0.8101 (OUTLIER) cc_final: 0.7866 (tttt) REVERT: D 244 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7778 (ttmm) REVERT: D 340 LYS cc_start: 0.8126 (mmtt) cc_final: 0.7900 (mmtt) REVERT: F 11 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.8000 (pt) REVERT: F 100 LYS cc_start: 0.8769 (tttt) cc_final: 0.8431 (tttm) REVERT: F 108 LYS cc_start: 0.8105 (tppt) cc_final: 0.7875 (mmmm) REVERT: F 135 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.4262 (mpt-90) REVERT: F 153 GLU cc_start: 0.7791 (tt0) cc_final: 0.7009 (tp30) REVERT: F 163 ASN cc_start: 0.6629 (t0) cc_final: 0.6364 (t0) REVERT: F 198 LYS cc_start: 0.8300 (mppt) cc_final: 0.8002 (mptt) REVERT: F 226 ARG cc_start: 0.8806 (mtp180) cc_final: 0.8537 (mtm-85) REVERT: F 239 ARG cc_start: 0.7479 (mmt90) cc_final: 0.7195 (mmm-85) REVERT: F 311 SER cc_start: 0.8142 (t) cc_final: 0.7906 (p) REVERT: Q 144 MET cc_start: 0.5472 (mmm) cc_final: 0.4734 (tpp) REVERT: Q 218 MET cc_start: 0.2044 (OUTLIER) cc_final: 0.1364 (ttm) REVERT: Q 308 LEU cc_start: 0.6251 (OUTLIER) cc_final: 0.6019 (pt) REVERT: Q 802 GLU cc_start: 0.8331 (tm-30) cc_final: 0.7811 (tm-30) REVERT: Q 830 MET cc_start: 0.8741 (mtm) cc_final: 0.8497 (mtm) REVERT: Q 836 ASP cc_start: 0.7922 (t0) cc_final: 0.7710 (t0) REVERT: Q 883 ARG cc_start: 0.6350 (mmm160) cc_final: 0.6126 (mmm160) REVERT: Q 1000 GLU cc_start: 0.7569 (mp0) cc_final: 0.7329 (mp0) REVERT: Q 1040 TRP cc_start: 0.7402 (m-10) cc_final: 0.7182 (m-10) REVERT: Q 1075 TYR cc_start: 0.6398 (m-80) cc_final: 0.6095 (m-80) REVERT: Q 1122 SER cc_start: 0.7314 (OUTLIER) cc_final: 0.7009 (p) REVERT: M 37 LYS cc_start: 0.8557 (pttt) cc_final: 0.8295 (pttt) REVERT: M 68 TYR cc_start: 0.8437 (m-80) cc_final: 0.7877 (m-10) REVERT: M 115 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8664 (tppp) REVERT: M 237 ASP cc_start: 0.7790 (OUTLIER) cc_final: 0.7430 (p0) REVERT: M 246 THR cc_start: 0.8465 (m) cc_final: 0.8090 (p) REVERT: M 312 TRP cc_start: 0.8134 (m100) cc_final: 0.7921 (m100) REVERT: O 80 PHE cc_start: 0.8028 (p90) cc_final: 0.6839 (p90) REVERT: O 162 LEU cc_start: 0.8021 (mt) cc_final: 0.7798 (tm) REVERT: O 266 TRP cc_start: 0.6312 (m100) cc_final: 0.6088 (m100) REVERT: O 374 TYR cc_start: 0.8403 (m-80) cc_final: 0.8164 (m-80) REVERT: O 378 SER cc_start: 0.7784 (p) cc_final: 0.7525 (t) REVERT: O 416 SER cc_start: 0.8414 (m) cc_final: 0.7894 (p) REVERT: O 522 ASP cc_start: 0.7813 (t70) cc_final: 0.6685 (t70) REVERT: O 531 ASP cc_start: 0.8199 (t0) cc_final: 0.7935 (t0) REVERT: O 543 ARG cc_start: 0.8400 (ttt-90) cc_final: 0.8128 (ttt-90) REVERT: O 606 LYS cc_start: 0.8841 (tppt) cc_final: 0.8489 (tppt) REVERT: O 609 LYS cc_start: 0.8816 (mttt) cc_final: 0.8365 (mptt) REVERT: O 649 TYR cc_start: 0.5927 (m-80) cc_final: 0.4911 (m-80) REVERT: O 652 LYS cc_start: 0.8792 (mttt) cc_final: 0.8360 (mmpt) REVERT: O 655 ILE cc_start: 0.8571 (mt) cc_final: 0.8338 (mt) REVERT: O 662 TYR cc_start: 0.8800 (m-80) cc_final: 0.8567 (m-80) REVERT: O 719 MET cc_start: 0.7713 (mmm) cc_final: 0.7337 (mmt) REVERT: O 805 ASN cc_start: 0.7613 (m-40) cc_final: 0.7267 (m-40) REVERT: O 834 ILE cc_start: 0.8986 (pt) cc_final: 0.8785 (pp) REVERT: O 861 SER cc_start: 0.8290 (m) cc_final: 0.7945 (t) REVERT: O 872 ILE cc_start: 0.7961 (OUTLIER) cc_final: 0.7726 (pp) REVERT: O 885 LYS cc_start: 0.8267 (mmmm) cc_final: 0.7929 (mmtm) REVERT: O 886 GLN cc_start: 0.7533 (mm110) cc_final: 0.7176 (mm110) REVERT: P 36 PHE cc_start: 0.7322 (m-80) cc_final: 0.7088 (m-80) REVERT: P 39 GLU cc_start: 0.8313 (pt0) cc_final: 0.8098 (pm20) REVERT: P 47 ASP cc_start: 0.7413 (m-30) cc_final: 0.7199 (m-30) REVERT: P 84 GLU cc_start: 0.7582 (tm-30) cc_final: 0.7339 (tm-30) REVERT: P 112 TYR cc_start: 0.7590 (m-10) cc_final: 0.7098 (m-80) REVERT: P 188 ASN cc_start: 0.9008 (t0) cc_final: 0.8797 (t0) REVERT: P 201 GLU cc_start: 0.6355 (tp30) cc_final: 0.6142 (pm20) REVERT: P 246 THR cc_start: 0.8529 (t) cc_final: 0.8224 (p) REVERT: P 258 TRP cc_start: 0.6457 (m-10) cc_final: 0.6057 (m-10) REVERT: P 276 ASN cc_start: 0.7202 (m-40) cc_final: 0.6919 (p0) REVERT: P 282 LYS cc_start: 0.8139 (ttpt) cc_final: 0.7918 (ttpt) REVERT: I 166 TYR cc_start: 0.8167 (m-10) cc_final: 0.7869 (m-10) REVERT: I 168 PHE cc_start: 0.6586 (p90) cc_final: 0.6046 (p90) REVERT: I 346 ASP cc_start: 0.8365 (t70) cc_final: 0.7379 (m-30) REVERT: I 450 LYS cc_start: 0.7803 (pttm) cc_final: 0.7466 (pptt) REVERT: I 474 ARG cc_start: 0.7671 (mtt180) cc_final: 0.7229 (ttm-80) REVERT: I 532 ASN cc_start: 0.8312 (m-40) cc_final: 0.8109 (m-40) REVERT: I 537 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.8171 (ttp80) REVERT: I 542 ASN cc_start: 0.7609 (t0) cc_final: 0.7251 (t0) REVERT: I 662 THR cc_start: 0.8105 (t) cc_final: 0.7528 (m) REVERT: I 676 LYS cc_start: 0.7817 (tmtt) cc_final: 0.7274 (mptm) REVERT: I 702 TYR cc_start: 0.8184 (t80) cc_final: 0.7839 (t80) REVERT: I 705 ARG cc_start: 0.7898 (ttp-110) cc_final: 0.7551 (ttp-110) REVERT: I 1232 ILE cc_start: 0.9107 (mm) cc_final: 0.8868 (mm) REVERT: I 1275 MET cc_start: 0.8193 (OUTLIER) cc_final: 0.7971 (mmt) REVERT: I 1326 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8402 (mp0) REVERT: I 1329 GLN cc_start: 0.7459 (mp-120) cc_final: 0.7156 (mp-120) REVERT: J 15 LEU cc_start: 0.9006 (mt) cc_final: 0.8780 (mt) REVERT: J 37 ASN cc_start: 0.7568 (t0) cc_final: 0.7197 (t0) REVERT: J 40 ASP cc_start: 0.8875 (t0) cc_final: 0.8603 (t0) REVERT: J 57 CYS cc_start: 0.8516 (t) cc_final: 0.8015 (p) REVERT: J 62 GLU cc_start: 0.7976 (mp0) cc_final: 0.7464 (mp0) REVERT: J 65 ILE cc_start: 0.8963 (mp) cc_final: 0.8738 (mt) REVERT: J 73 LYS cc_start: 0.8586 (tttt) cc_final: 0.8350 (tttm) REVERT: J 171 LYS cc_start: 0.8953 (mmmt) cc_final: 0.8709 (mmmm) REVERT: J 220 LYS cc_start: 0.8480 (mtmm) cc_final: 0.7835 (tptp) REVERT: J 300 ARG cc_start: 0.7845 (mmt180) cc_final: 0.7509 (mmt90) REVERT: J 306 CYS cc_start: 0.8282 (p) cc_final: 0.7994 (m) REVERT: J 373 ASP cc_start: 0.8528 (t0) cc_final: 0.8291 (t0) REVERT: J 561 MET cc_start: 0.7540 (OUTLIER) cc_final: 0.7035 (mtp) REVERT: J 681 ILE cc_start: 0.8701 (mt) cc_final: 0.8493 (pp) REVERT: J 703 TYR cc_start: 0.6729 (t80) cc_final: 0.6208 (t80) REVERT: J 719 MET cc_start: 0.6997 (mmm) cc_final: 0.6408 (tpp) REVERT: J 722 GLU cc_start: 0.7545 (pp20) cc_final: 0.7027 (pp20) REVERT: J 745 TYR cc_start: 0.8108 (OUTLIER) cc_final: 0.7584 (t80) REVERT: J 768 THR cc_start: 0.8716 (t) cc_final: 0.8513 (m) REVERT: J 839 ASP cc_start: 0.8280 (m-30) cc_final: 0.8005 (m-30) REVERT: J 869 THR cc_start: 0.8393 (OUTLIER) cc_final: 0.8173 (p) REVERT: J 882 GLN cc_start: 0.7823 (mm110) cc_final: 0.7545 (mm110) REVERT: J 1022 ASP cc_start: 0.8566 (t0) cc_final: 0.8058 (t0) REVERT: L 22 ARG cc_start: 0.7811 (mtm-85) cc_final: 0.7399 (mtm-85) REVERT: L 37 LYS cc_start: 0.8519 (pttt) cc_final: 0.8314 (pttp) REVERT: L 56 SER cc_start: 0.9060 (m) cc_final: 0.8796 (t) REVERT: L 89 ASP cc_start: 0.8249 (p0) cc_final: 0.8016 (p0) REVERT: L 327 LYS cc_start: 0.8359 (mmtt) cc_final: 0.7860 (mtpt) REVERT: N 100 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8470 (tmtp) REVERT: N 154 MET cc_start: 0.6843 (mmm) cc_final: 0.6363 (mmm) REVERT: N 198 LYS cc_start: 0.8099 (mppt) cc_final: 0.7659 (mptt) REVERT: N 199 ASP cc_start: 0.8439 (m-30) cc_final: 0.8120 (p0) REVERT: N 226 ARG cc_start: 0.8823 (mtp180) cc_final: 0.8578 (mtm-85) REVERT: N 299 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7900 (tp30) REVERT: N 311 SER cc_start: 0.8131 (t) cc_final: 0.7797 (p) REVERT: N 319 LEU cc_start: 0.8020 (tp) cc_final: 0.7148 (tm) REVERT: N 321 SER cc_start: 0.8400 (m) cc_final: 0.7757 (p) REVERT: U 373 MET cc_start: -0.1121 (mtt) cc_final: -0.1861 (mtt) REVERT: U 401 ASP cc_start: 0.6667 (m-30) cc_final: 0.6355 (p0) REVERT: U 429 PHE cc_start: 0.5641 (m-80) cc_final: 0.5257 (m-80) REVERT: U 532 MET cc_start: -0.1644 (tmm) cc_final: -0.2532 (ttp) REVERT: U 556 PHE cc_start: 0.0524 (m-80) cc_final: -0.0189 (m-80) REVERT: U 778 HIS cc_start: 0.5979 (t70) cc_final: 0.5640 (t70) REVERT: U 961 ASP cc_start: 0.7365 (p0) cc_final: 0.6600 (p0) REVERT: U 970 GLU cc_start: 0.7901 (tt0) cc_final: 0.7635 (tm-30) REVERT: U 971 ASP cc_start: 0.8380 (m-30) cc_final: 0.7693 (m-30) REVERT: U 1101 LEU cc_start: 0.9075 (tp) cc_final: 0.8838 (pp) REVERT: U 1139 TYR cc_start: 0.6584 (m-80) cc_final: 0.5961 (m-10) REVERT: W 313 LYS cc_start: 0.6364 (ttpt) cc_final: 0.6054 (mttp) REVERT: W 404 VAL cc_start: 0.3440 (t) cc_final: 0.3179 (t) REVERT: W 506 ASN cc_start: 0.0832 (p0) cc_final: 0.0614 (p0) REVERT: W 528 MET cc_start: 0.5012 (mtt) cc_final: 0.4386 (mpt) REVERT: W 989 MET cc_start: -0.2672 (tpt) cc_final: -0.3081 (tpp) REVERT: W 1094 MET cc_start: 0.1376 (mtp) cc_final: 0.1064 (mtp) REVERT: W 1342 MET cc_start: 0.1561 (ppp) cc_final: 0.1235 (ppp) REVERT: W 1456 TYR cc_start: 0.6838 (t80) cc_final: 0.6444 (t80) REVERT: W 1513 GLU cc_start: 0.5642 (tt0) cc_final: 0.4745 (pm20) REVERT: W 1575 MET cc_start: 0.3346 (mtp) cc_final: 0.3067 (mtp) REVERT: S 95 PHE cc_start: 0.6233 (m-80) cc_final: 0.5250 (m-80) REVERT: S 442 TYR cc_start: 0.8438 (m-10) cc_final: 0.8237 (m-10) REVERT: S 465 ASN cc_start: 0.6393 (t0) cc_final: 0.6138 (t160) REVERT: S 614 ASN cc_start: 0.7483 (m-40) cc_final: 0.6659 (p0) REVERT: V 415 MET cc_start: 0.0675 (OUTLIER) cc_final: 0.0256 (mmt) REVERT: V 539 MET cc_start: 0.2031 (mtp) cc_final: -0.0034 (tmm) REVERT: V 540 ASN cc_start: 0.4851 (p0) cc_final: 0.4171 (m-40) REVERT: V 588 ARG cc_start: 0.4583 (tmt-80) cc_final: 0.4328 (ptm160) REVERT: V 861 ASP cc_start: 0.3153 (OUTLIER) cc_final: 0.2847 (OUTLIER) REVERT: V 919 LYS cc_start: 0.7460 (mmmm) cc_final: 0.6954 (mmmm) REVERT: V 935 VAL cc_start: 0.8599 (OUTLIER) cc_final: 0.8290 (m) REVERT: V 938 ASN cc_start: 0.8195 (m-40) cc_final: 0.7927 (m-40) REVERT: V 970 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7593 (tm-30) REVERT: V 971 ASP cc_start: 0.8327 (m-30) cc_final: 0.7600 (m-30) REVERT: V 1075 GLU cc_start: 0.6392 (tp30) cc_final: 0.5893 (mm-30) REVERT: V 1101 LEU cc_start: 0.8626 (tp) cc_final: 0.8075 (pp) REVERT: X 375 ARG cc_start: -0.0849 (tpm-80) cc_final: -0.1471 (tpt90) REVERT: X 401 PHE cc_start: 0.1560 (m-80) cc_final: 0.1090 (m-10) REVERT: X 437 MET cc_start: -0.1977 (tpt) cc_final: -0.3335 (ttm) REVERT: X 465 MET cc_start: -0.1754 (mtt) cc_final: -0.5280 (pp-130) REVERT: X 467 MET cc_start: -0.4956 (mmt) cc_final: -0.5431 (ttm) REVERT: X 528 MET cc_start: 0.4694 (ptp) cc_final: 0.4329 (pp-130) REVERT: X 942 MET cc_start: -0.3072 (ptt) cc_final: -0.4062 (ttp) REVERT: X 990 ILE cc_start: -0.1449 (pt) cc_final: -0.1744 (pt) REVERT: X 1012 ARG cc_start: 0.0795 (pmt-80) cc_final: 0.0568 (pmt-80) REVERT: X 1409 MET cc_start: 0.1324 (ttt) cc_final: 0.0877 (ttt) REVERT: X 1487 MET cc_start: -0.0321 (pmm) cc_final: -0.1351 (pmm) REVERT: X 1575 MET cc_start: -0.1440 (mtp) cc_final: -0.1713 (mtp) REVERT: T 53 LYS cc_start: 0.4916 (mptt) cc_final: 0.4362 (mttt) REVERT: T 57 CYS cc_start: 0.3466 (m) cc_final: 0.2855 (m) REVERT: T 220 GLU cc_start: 0.0917 (mp0) cc_final: 0.0355 (mm-30) REVERT: T 460 MET cc_start: 0.7114 (mmm) cc_final: 0.6889 (mmm) REVERT: T 565 MET cc_start: -0.1936 (mmt) cc_final: -0.2194 (mmt) REVERT: T 614 ASN cc_start: 0.6542 (m-40) cc_final: 0.6266 (t0) outliers start: 379 outliers final: 150 residues processed: 2200 average time/residue: 1.6482 time to fit residues: 5103.6136 Evaluate side-chains 1992 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1815 time to evaluate : 8.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 174 LEU Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 816 ASP Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 28 SER Chi-restraints excluded: chain E residue 30 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 266 TRP Chi-restraints excluded: chain G residue 293 VAL Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 312 VAL Chi-restraints excluded: chain G residue 369 VAL Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 511 MET Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 571 GLU Chi-restraints excluded: chain G residue 640 SER Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 776 SER Chi-restraints excluded: chain G residue 779 ILE Chi-restraints excluded: chain G residue 873 LYS Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 183 LYS Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 255 ASP Chi-restraints excluded: chain H residue 296 HIS Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1233 MET Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 385 ILE Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 680 GLU Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 759 LEU Chi-restraints excluded: chain B residue 783 GLU Chi-restraints excluded: chain B residue 869 THR Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 102 CYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 236 LYS Chi-restraints excluded: chain D residue 346 THR Chi-restraints excluded: chain F residue 11 LEU Chi-restraints excluded: chain F residue 44 ASN Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 172 SER Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 218 MET Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 430 LEU Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1003 HIS Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 115 LYS Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 150 LEU Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 199 ASP Chi-restraints excluded: chain M residue 237 ASP Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 312 VAL Chi-restraints excluded: chain O residue 511 MET Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 638 ILE Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 776 SER Chi-restraints excluded: chain O residue 779 ILE Chi-restraints excluded: chain O residue 872 ILE Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 22 LYS Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 157 THR Chi-restraints excluded: chain P residue 159 GLU Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain P residue 296 HIS Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 537 ARG Chi-restraints excluded: chain I residue 663 LEU Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1199 ILE Chi-restraints excluded: chain I residue 1233 MET Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain I residue 1275 MET Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 310 SER Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 561 MET Chi-restraints excluded: chain J residue 568 LEU Chi-restraints excluded: chain J residue 648 ASP Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 869 THR Chi-restraints excluded: chain L residue 102 CYS Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 212 LYS Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 100 LYS Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 299 GLU Chi-restraints excluded: chain U residue 398 LEU Chi-restraints excluded: chain U residue 1125 SER Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 369 ASP Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain S residue 491 MET Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 415 MET Chi-restraints excluded: chain V residue 861 ASP Chi-restraints excluded: chain V residue 935 VAL Chi-restraints excluded: chain X residue 289 MET Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 332 MET Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 379 MET Chi-restraints excluded: chain X residue 1094 MET Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 348 ASN Chi-restraints excluded: chain T residue 591 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 613 optimal weight: 0.3980 chunk 342 optimal weight: 1.9990 chunk 919 optimal weight: 9.9990 chunk 751 optimal weight: 0.9990 chunk 304 optimal weight: 0.4980 chunk 1106 optimal weight: 2.9990 chunk 1195 optimal weight: 10.0000 chunk 985 optimal weight: 9.9990 chunk 1097 optimal weight: 10.0000 chunk 377 optimal weight: 0.4980 chunk 887 optimal weight: 9.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 105 ASN E 289 GLN E 291 ASN G 172 HIS G 350 ASN ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 188 ASN A 368 HIS ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN ** A 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 856 HIS ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 14 ASN B 417 ASN B 539 ASN B 659 ASN ** F 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 2 GLN M 8 HIS M 23 HIS ** M 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 195 GLN ** M 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 337 ASN O 632 GLN ** O 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 801 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O1037 ASN ** P 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 380 ASN I 381 GLN I 671 ASN ** I 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1327 ASN J 149 GLN J 539 ASN J 659 ASN J 781 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 130 ASN ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN U 631 GLN U 784 GLN W 493 HIS V 756 ASN T 323 ASN ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 465 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7068 moved from start: 0.3144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 101246 Z= 0.199 Angle : 0.570 13.231 137076 Z= 0.292 Chirality : 0.044 0.272 15058 Planarity : 0.004 0.083 17372 Dihedral : 4.418 41.008 13202 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 11.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 3.20 % Allowed : 15.74 % Favored : 81.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.08), residues: 11958 helix: 0.61 (0.09), residues: 3344 sheet: -0.36 (0.09), residues: 3012 loop : -0.92 (0.08), residues: 5602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP C 142 HIS 0.013 0.001 HIS Q1003 PHE 0.029 0.001 PHE V 408 TYR 0.033 0.001 TYR J 703 ARG 0.010 0.000 ARG O 646 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2268 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1913 time to evaluate : 8.405 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: C 309 TRP cc_start: 0.7202 (OUTLIER) cc_final: 0.6864 (p-90) REVERT: C 390 PHE cc_start: 0.7767 (t80) cc_final: 0.7537 (t80) REVERT: C 412 MET cc_start: 0.2425 (mmm) cc_final: 0.1688 (tpp) REVERT: C 802 GLU cc_start: 0.8371 (tm-30) cc_final: 0.7809 (tm-30) REVERT: C 830 MET cc_start: 0.8513 (mtm) cc_final: 0.8274 (mtm) REVERT: C 864 ARG cc_start: 0.7516 (mtm-85) cc_final: 0.7199 (mtm-85) REVERT: C 883 ARG cc_start: 0.6468 (mmm160) cc_final: 0.6256 (mmm160) REVERT: C 1023 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8619 (pt) REVERT: C 1031 TYR cc_start: 0.7143 (t80) cc_final: 0.6844 (t80) REVERT: C 1075 TYR cc_start: 0.6483 (m-80) cc_final: 0.6256 (m-80) REVERT: C 1090 GLU cc_start: 0.5115 (mt-10) cc_final: 0.4688 (mt-10) REVERT: E 2 GLN cc_start: 0.8230 (pt0) cc_final: 0.7898 (pm20) REVERT: E 5 ASP cc_start: 0.8345 (p0) cc_final: 0.7987 (p0) REVERT: E 10 ASP cc_start: 0.7854 (t0) cc_final: 0.7635 (t0) REVERT: E 37 LYS cc_start: 0.8435 (pttt) cc_final: 0.8223 (ptmm) REVERT: E 38 LEU cc_start: 0.8622 (tp) cc_final: 0.8366 (mt) REVERT: E 44 ASN cc_start: 0.8272 (t0) cc_final: 0.8039 (m-40) REVERT: E 45 TRP cc_start: 0.7413 (m100) cc_final: 0.7119 (m100) REVERT: E 307 VAL cc_start: 0.8289 (t) cc_final: 0.8074 (m) REVERT: G 72 GLU cc_start: 0.6803 (OUTLIER) cc_final: 0.6153 (pt0) REVERT: G 180 ASP cc_start: 0.8209 (t0) cc_final: 0.7922 (p0) REVERT: G 195 PHE cc_start: 0.8072 (m-80) cc_final: 0.7803 (m-80) REVERT: G 197 TYR cc_start: 0.8120 (OUTLIER) cc_final: 0.7554 (t80) REVERT: G 228 ARG cc_start: 0.7936 (mmm160) cc_final: 0.7495 (mmp80) REVERT: G 251 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7775 (p0) REVERT: G 308 ARG cc_start: 0.7001 (tpp80) cc_final: 0.6523 (mpp-170) REVERT: G 379 ASN cc_start: 0.8741 (t0) cc_final: 0.8497 (t0) REVERT: G 387 MET cc_start: 0.7020 (ttt) cc_final: 0.6691 (ttt) REVERT: G 393 ILE cc_start: 0.8333 (pp) cc_final: 0.7769 (mp) REVERT: G 416 SER cc_start: 0.8515 (m) cc_final: 0.8008 (p) REVERT: G 501 LYS cc_start: 0.8686 (mmtt) cc_final: 0.8384 (mmpt) REVERT: G 531 ASP cc_start: 0.8221 (t0) cc_final: 0.7982 (t0) REVERT: G 543 ARG cc_start: 0.8278 (ttt-90) cc_final: 0.7953 (ttt180) REVERT: G 606 LYS cc_start: 0.8585 (tppt) cc_final: 0.8262 (tppt) REVERT: G 607 ILE cc_start: 0.8589 (mm) cc_final: 0.8279 (mm) REVERT: G 609 LYS cc_start: 0.8507 (mttt) cc_final: 0.8050 (tptp) REVERT: G 652 LYS cc_start: 0.8869 (mttt) cc_final: 0.8370 (mmpt) REVERT: G 655 ILE cc_start: 0.8514 (mt) cc_final: 0.8299 (mt) REVERT: G 780 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7727 (pp20) REVERT: G 861 SER cc_start: 0.8410 (m) cc_final: 0.8007 (t) REVERT: G 872 ILE cc_start: 0.7948 (OUTLIER) cc_final: 0.7715 (pp) REVERT: H 34 LYS cc_start: 0.6868 (mptm) cc_final: 0.6652 (mmtp) REVERT: H 39 GLU cc_start: 0.8211 (pt0) cc_final: 0.7929 (pm20) REVERT: H 84 GLU cc_start: 0.7696 (tm-30) cc_final: 0.7361 (tm-30) REVERT: H 112 TYR cc_start: 0.7591 (m-10) cc_final: 0.7238 (m-80) REVERT: H 129 GLU cc_start: 0.7028 (mp0) cc_final: 0.6737 (mp0) REVERT: H 282 LYS cc_start: 0.8128 (tttt) cc_final: 0.7793 (ttpt) REVERT: H 284 ASN cc_start: 0.7185 (m-40) cc_final: 0.6709 (m-40) REVERT: A 166 TYR cc_start: 0.7938 (m-10) cc_final: 0.7638 (m-10) REVERT: A 377 TRP cc_start: 0.5676 (t60) cc_final: 0.5431 (t60) REVERT: A 450 LYS cc_start: 0.8022 (pttm) cc_final: 0.7595 (pptt) REVERT: A 537 ARG cc_start: 0.8167 (ttp80) cc_final: 0.7902 (ttp80) REVERT: A 542 ASN cc_start: 0.7458 (t0) cc_final: 0.6946 (t0) REVERT: A 547 VAL cc_start: 0.6714 (m) cc_final: 0.5814 (m) REVERT: A 549 GLN cc_start: 0.7156 (OUTLIER) cc_final: 0.6754 (pm20) REVERT: A 660 ILE cc_start: 0.7677 (OUTLIER) cc_final: 0.7379 (mm) REVERT: A 677 ILE cc_start: 0.8089 (mm) cc_final: 0.7581 (tt) REVERT: A 698 GLU cc_start: 0.8535 (tm-30) cc_final: 0.8249 (tp30) REVERT: A 705 ARG cc_start: 0.7846 (ttp-110) cc_final: 0.7536 (ttp-110) REVERT: A 1201 LYS cc_start: 0.8560 (mtmt) cc_final: 0.8222 (mtpt) REVERT: A 1243 ARG cc_start: 0.8580 (mmm-85) cc_final: 0.8368 (mmt-90) REVERT: A 1273 LYS cc_start: 0.8740 (mmpt) cc_final: 0.8534 (mmpt) REVERT: A 1327 ASN cc_start: 0.8438 (m-40) cc_final: 0.8132 (t0) REVERT: B 27 GLU cc_start: 0.7667 (pt0) cc_final: 0.7364 (pt0) REVERT: B 37 ASN cc_start: 0.7756 (t0) cc_final: 0.7400 (t0) REVERT: B 40 ASP cc_start: 0.8859 (t0) cc_final: 0.8484 (t0) REVERT: B 57 CYS cc_start: 0.8491 (t) cc_final: 0.8219 (p) REVERT: B 62 GLU cc_start: 0.7950 (mp0) cc_final: 0.7529 (mp0) REVERT: B 64 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6950 (pt0) REVERT: B 73 LYS cc_start: 0.8542 (tttt) cc_final: 0.8217 (tttp) REVERT: B 78 ARG cc_start: 0.8445 (mtp180) cc_final: 0.8225 (mtp180) REVERT: B 205 SER cc_start: 0.8337 (OUTLIER) cc_final: 0.8126 (m) REVERT: B 220 LYS cc_start: 0.8390 (mtmm) cc_final: 0.7796 (tptm) REVERT: B 565 ASP cc_start: 0.7993 (t0) cc_final: 0.7674 (t0) REVERT: B 649 TYR cc_start: 0.7034 (m-10) cc_final: 0.6749 (m-10) REVERT: B 652 LYS cc_start: 0.9026 (mmmm) cc_final: 0.8614 (mmmm) REVERT: B 689 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.8315 (ttm-80) REVERT: B 703 TYR cc_start: 0.6762 (t80) cc_final: 0.6551 (t80) REVERT: B 713 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7334 (mtt-85) REVERT: B 722 GLU cc_start: 0.7645 (pp20) cc_final: 0.7137 (pp20) REVERT: B 738 ASN cc_start: 0.7031 (OUTLIER) cc_final: 0.6628 (p0) REVERT: B 745 TYR cc_start: 0.8014 (OUTLIER) cc_final: 0.7405 (t80) REVERT: B 826 ARG cc_start: 0.7909 (mtt90) cc_final: 0.7580 (mtp180) REVERT: B 839 ASP cc_start: 0.8284 (m-30) cc_final: 0.8083 (m-30) REVERT: B 865 THR cc_start: 0.8683 (m) cc_final: 0.8442 (p) REVERT: B 869 THR cc_start: 0.8505 (p) cc_final: 0.8113 (p) REVERT: B 989 ARG cc_start: 0.7528 (ttt180) cc_final: 0.7283 (tmt170) REVERT: B 1022 ASP cc_start: 0.8509 (t0) cc_final: 0.8067 (t0) REVERT: D 22 ARG cc_start: 0.7895 (ttp80) cc_final: 0.7615 (mtm-85) REVERT: D 56 SER cc_start: 0.9072 (m) cc_final: 0.8799 (t) REVERT: D 96 ARG cc_start: 0.7992 (mtm180) cc_final: 0.7775 (mtm180) REVERT: D 239 ARG cc_start: 0.7677 (mmm-85) cc_final: 0.7304 (mmm-85) REVERT: D 244 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7788 (ttmm) REVERT: D 301 ASP cc_start: 0.8125 (m-30) cc_final: 0.7766 (m-30) REVERT: D 327 LYS cc_start: 0.8395 (mttt) cc_final: 0.8015 (mtpt) REVERT: D 340 LYS cc_start: 0.8096 (mmtt) cc_final: 0.7594 (mmtt) REVERT: F 1 MET cc_start: 0.6842 (ttt) cc_final: 0.6418 (ttt) REVERT: F 100 LYS cc_start: 0.8634 (tttt) cc_final: 0.8418 (tttm) REVERT: F 108 LYS cc_start: 0.8090 (tppt) cc_final: 0.7841 (mmmm) REVERT: F 135 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.6056 (mpt-90) REVERT: F 153 GLU cc_start: 0.7807 (tt0) cc_final: 0.6990 (tp30) REVERT: F 163 ASN cc_start: 0.6580 (t0) cc_final: 0.6332 (t0) REVERT: F 189 GLU cc_start: 0.6754 (tp30) cc_final: 0.6397 (mm-30) REVERT: F 198 LYS cc_start: 0.8354 (mppt) cc_final: 0.8034 (mptt) REVERT: F 239 ARG cc_start: 0.7411 (mmt90) cc_final: 0.7171 (mmm-85) REVERT: F 297 LEU cc_start: 0.8737 (tp) cc_final: 0.8512 (tt) REVERT: Q 144 MET cc_start: 0.5488 (mmm) cc_final: 0.4759 (tpp) REVERT: Q 252 ARG cc_start: 0.4732 (ppt170) cc_final: 0.4527 (pmt-80) REVERT: Q 802 GLU cc_start: 0.8342 (tm-30) cc_final: 0.7791 (tm-30) REVERT: Q 807 ASN cc_start: 0.8145 (t0) cc_final: 0.7880 (t0) REVERT: Q 865 GLN cc_start: 0.6455 (mm-40) cc_final: 0.6232 (mm110) REVERT: Q 1018 LEU cc_start: 0.7471 (OUTLIER) cc_final: 0.7148 (mm) REVERT: Q 1075 TYR cc_start: 0.6353 (m-80) cc_final: 0.6112 (m-80) REVERT: Q 1096 ARG cc_start: 0.8617 (mtt-85) cc_final: 0.8250 (mtt-85) REVERT: Q 1122 SER cc_start: 0.7219 (OUTLIER) cc_final: 0.6922 (p) REVERT: M 37 LYS cc_start: 0.8489 (pttt) cc_final: 0.8223 (pttt) REVERT: M 44 ASN cc_start: 0.8231 (m110) cc_final: 0.8030 (m-40) REVERT: M 90 GLN cc_start: 0.8297 (tm-30) cc_final: 0.7978 (tm-30) REVERT: M 136 LEU cc_start: 0.7584 (mt) cc_final: 0.7371 (mt) REVERT: M 246 THR cc_start: 0.8398 (m) cc_final: 0.8069 (p) REVERT: M 299 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7102 (mm-30) REVERT: M 307 VAL cc_start: 0.8361 (t) cc_final: 0.8160 (m) REVERT: O 3 LEU cc_start: 0.8323 (mt) cc_final: 0.8044 (pt) REVERT: O 6 LYS cc_start: 0.8145 (ttpp) cc_final: 0.7899 (ttpp) REVERT: O 32 LYS cc_start: 0.8097 (ptmm) cc_final: 0.7861 (ptmm) REVERT: O 76 TYR cc_start: 0.6931 (m-10) cc_final: 0.6587 (m-80) REVERT: O 80 PHE cc_start: 0.7886 (p90) cc_final: 0.6730 (p90) REVERT: O 162 LEU cc_start: 0.7931 (mt) cc_final: 0.7718 (tm) REVERT: O 195 PHE cc_start: 0.8112 (m-80) cc_final: 0.7828 (m-80) REVERT: O 374 TYR cc_start: 0.8384 (m-80) cc_final: 0.8099 (m-80) REVERT: O 378 SER cc_start: 0.7779 (p) cc_final: 0.7525 (t) REVERT: O 379 ASN cc_start: 0.8729 (t0) cc_final: 0.8434 (t0) REVERT: O 416 SER cc_start: 0.8504 (m) cc_final: 0.8008 (p) REVERT: O 506 ASP cc_start: 0.8350 (t0) cc_final: 0.8000 (t0) REVERT: O 531 ASP cc_start: 0.8148 (t0) cc_final: 0.7615 (t0) REVERT: O 543 ARG cc_start: 0.8266 (ttt-90) cc_final: 0.7822 (ttt90) REVERT: O 561 MET cc_start: 0.8757 (ptp) cc_final: 0.8451 (ttp) REVERT: O 606 LYS cc_start: 0.8826 (tppt) cc_final: 0.8482 (tppt) REVERT: O 609 LYS cc_start: 0.8790 (mttt) cc_final: 0.8369 (mttm) REVERT: O 652 LYS cc_start: 0.8792 (mttt) cc_final: 0.8338 (mmpt) REVERT: O 655 ILE cc_start: 0.8514 (mt) cc_final: 0.8308 (mt) REVERT: O 662 TYR cc_start: 0.8770 (m-80) cc_final: 0.8447 (m-80) REVERT: O 691 ARG cc_start: 0.7633 (mtm180) cc_final: 0.7203 (mtm-85) REVERT: O 805 ASN cc_start: 0.7517 (m-40) cc_final: 0.7155 (m-40) REVERT: O 861 SER cc_start: 0.8298 (m) cc_final: 0.7894 (t) REVERT: O 872 ILE cc_start: 0.7944 (OUTLIER) cc_final: 0.7713 (pp) REVERT: O 885 LYS cc_start: 0.8374 (mmmm) cc_final: 0.8049 (mmtm) REVERT: O 886 GLN cc_start: 0.7583 (mm110) cc_final: 0.7210 (mm110) REVERT: P 47 ASP cc_start: 0.7318 (m-30) cc_final: 0.7115 (m-30) REVERT: P 84 GLU cc_start: 0.7641 (tm-30) cc_final: 0.7386 (tm-30) REVERT: P 112 TYR cc_start: 0.7536 (m-10) cc_final: 0.7099 (m-80) REVERT: P 142 ASP cc_start: 0.7207 (p0) cc_final: 0.6894 (p0) REVERT: P 188 ASN cc_start: 0.8968 (t0) cc_final: 0.8755 (t0) REVERT: P 246 THR cc_start: 0.8386 (t) cc_final: 0.8145 (p) REVERT: I 166 TYR cc_start: 0.8038 (m-10) cc_final: 0.7746 (m-10) REVERT: I 346 ASP cc_start: 0.8328 (t70) cc_final: 0.7294 (m-30) REVERT: I 450 LYS cc_start: 0.7925 (pttm) cc_final: 0.7559 (pptt) REVERT: I 662 THR cc_start: 0.8044 (t) cc_final: 0.7600 (p) REVERT: I 676 LYS cc_start: 0.7765 (tmtt) cc_final: 0.7221 (mptm) REVERT: I 705 ARG cc_start: 0.7850 (ttp-110) cc_final: 0.7562 (ttp-110) REVERT: I 708 LYS cc_start: 0.8304 (mptm) cc_final: 0.7951 (mptm) REVERT: I 1232 ILE cc_start: 0.9035 (mm) cc_final: 0.8821 (mm) REVERT: I 1329 GLN cc_start: 0.7378 (mp-120) cc_final: 0.7054 (mp-120) REVERT: J 37 ASN cc_start: 0.7616 (t0) cc_final: 0.7243 (t0) REVERT: J 40 ASP cc_start: 0.8885 (t0) cc_final: 0.8613 (t0) REVERT: J 57 CYS cc_start: 0.8451 (t) cc_final: 0.8032 (p) REVERT: J 62 GLU cc_start: 0.7987 (mp0) cc_final: 0.7488 (mp0) REVERT: J 65 ILE cc_start: 0.8910 (mp) cc_final: 0.8669 (mt) REVERT: J 73 LYS cc_start: 0.8578 (tttt) cc_final: 0.8319 (tttm) REVERT: J 171 LYS cc_start: 0.8911 (mmmt) cc_final: 0.8696 (mmmm) REVERT: J 220 LYS cc_start: 0.8469 (mtmm) cc_final: 0.7854 (tptp) REVERT: J 300 ARG cc_start: 0.7851 (mmt180) cc_final: 0.7561 (mmt90) REVERT: J 306 CYS cc_start: 0.8208 (p) cc_final: 0.7875 (m) REVERT: J 373 ASP cc_start: 0.8545 (t0) cc_final: 0.8295 (t0) REVERT: J 561 MET cc_start: 0.7444 (mmt) cc_final: 0.6966 (mtp) REVERT: J 602 LYS cc_start: 0.8123 (pptt) cc_final: 0.7902 (pptt) REVERT: J 609 LYS cc_start: 0.8495 (mttm) cc_final: 0.7954 (mtpt) REVERT: J 687 LYS cc_start: 0.8368 (tptt) cc_final: 0.7756 (tptt) REVERT: J 719 MET cc_start: 0.7035 (mmm) cc_final: 0.6804 (tpp) REVERT: J 722 GLU cc_start: 0.7461 (pp20) cc_final: 0.7141 (pp20) REVERT: J 745 TYR cc_start: 0.8113 (OUTLIER) cc_final: 0.7586 (t80) REVERT: J 839 ASP cc_start: 0.8261 (m-30) cc_final: 0.7987 (m-30) REVERT: J 869 THR cc_start: 0.8366 (p) cc_final: 0.8145 (p) REVERT: J 1022 ASP cc_start: 0.8581 (t0) cc_final: 0.8123 (t0) REVERT: L 22 ARG cc_start: 0.7849 (mtm-85) cc_final: 0.7380 (mtm-85) REVERT: L 56 SER cc_start: 0.9039 (m) cc_final: 0.8757 (t) REVERT: L 89 ASP cc_start: 0.8201 (p0) cc_final: 0.7927 (p0) REVERT: N 17 TYR cc_start: 0.7867 (OUTLIER) cc_final: 0.7505 (m-10) REVERT: N 198 LYS cc_start: 0.8154 (mppt) cc_final: 0.7718 (mptt) REVERT: N 199 ASP cc_start: 0.8406 (m-30) cc_final: 0.8182 (p0) REVERT: N 311 SER cc_start: 0.8086 (t) cc_final: 0.7867 (p) REVERT: N 321 SER cc_start: 0.8341 (m) cc_final: 0.7656 (p) REVERT: U 373 MET cc_start: -0.1188 (mtt) cc_final: -0.1893 (mtt) REVERT: U 401 ASP cc_start: 0.6595 (m-30) cc_final: 0.6206 (p0) REVERT: U 429 PHE cc_start: 0.5564 (m-80) cc_final: 0.5183 (m-80) REVERT: U 532 MET cc_start: -0.2110 (tmm) cc_final: -0.2637 (ttp) REVERT: U 638 LEU cc_start: -0.3569 (OUTLIER) cc_final: -0.3910 (mt) REVERT: U 844 TYR cc_start: 0.7061 (m-10) cc_final: 0.6572 (m-10) REVERT: U 970 GLU cc_start: 0.7958 (tt0) cc_final: 0.7671 (tm-30) REVERT: U 971 ASP cc_start: 0.8171 (m-30) cc_final: 0.7166 (m-30) REVERT: U 1101 LEU cc_start: 0.9077 (tp) cc_final: 0.8842 (pp) REVERT: U 1139 TYR cc_start: 0.6524 (m-80) cc_final: 0.5900 (m-10) REVERT: W 303 MET cc_start: -0.0322 (pp-130) cc_final: -0.0989 (ptm) REVERT: W 313 LYS cc_start: 0.6287 (ttpt) cc_final: 0.6015 (mttt) REVERT: W 404 VAL cc_start: 0.3471 (t) cc_final: 0.3252 (t) REVERT: W 446 PHE cc_start: 0.5434 (m-80) cc_final: 0.5134 (m-80) REVERT: W 465 MET cc_start: -0.0443 (OUTLIER) cc_final: -0.0721 (mmt) REVERT: W 486 ARG cc_start: 0.4044 (mmt90) cc_final: 0.3542 (ttm170) REVERT: W 1094 MET cc_start: 0.1312 (mtp) cc_final: 0.1005 (mtp) REVERT: W 1487 MET cc_start: -0.0494 (ppp) cc_final: -0.1497 (mmp) REVERT: W 1513 GLU cc_start: 0.5512 (tt0) cc_final: 0.4865 (pm20) REVERT: W 1575 MET cc_start: 0.3345 (mtp) cc_final: 0.3086 (mtp) REVERT: S 95 PHE cc_start: 0.6095 (m-80) cc_final: 0.5174 (m-80) REVERT: S 349 LEU cc_start: 0.7363 (mp) cc_final: 0.7022 (mt) REVERT: S 463 LYS cc_start: 0.7497 (ttpt) cc_final: 0.7195 (ttpt) REVERT: S 465 ASN cc_start: 0.6531 (t0) cc_final: 0.6228 (t160) REVERT: S 614 ASN cc_start: 0.7400 (m-40) cc_final: 0.7106 (t0) REVERT: V 415 MET cc_start: 0.0400 (OUTLIER) cc_final: 0.0164 (mmt) REVERT: V 539 MET cc_start: 0.1936 (mtp) cc_final: -0.0058 (tmm) REVERT: V 540 ASN cc_start: 0.4780 (p0) cc_final: 0.4131 (m-40) REVERT: V 919 LYS cc_start: 0.7449 (mmmm) cc_final: 0.6928 (mmmm) REVERT: V 935 VAL cc_start: 0.8582 (OUTLIER) cc_final: 0.8267 (m) REVERT: V 938 ASN cc_start: 0.8147 (m-40) cc_final: 0.7869 (m-40) REVERT: V 956 ILE cc_start: 0.6790 (mt) cc_final: 0.6148 (mp) REVERT: V 971 ASP cc_start: 0.8276 (m-30) cc_final: 0.7518 (m-30) REVERT: V 1075 GLU cc_start: 0.6333 (tp30) cc_final: 0.5787 (mm-30) REVERT: V 1101 LEU cc_start: 0.8642 (tp) cc_final: 0.8135 (pp) REVERT: X 221 MET cc_start: -0.3844 (ptt) cc_final: -0.4069 (ppp) REVERT: X 375 ARG cc_start: -0.0863 (tpm-80) cc_final: -0.2420 (tpp80) REVERT: X 401 PHE cc_start: 0.1598 (m-80) cc_final: 0.1335 (m-10) REVERT: X 492 LEU cc_start: 0.4905 (OUTLIER) cc_final: 0.4502 (tt) REVERT: X 527 MET cc_start: 0.5540 (tpp) cc_final: 0.4596 (tpp) REVERT: X 528 MET cc_start: 0.4626 (ptp) cc_final: 0.4270 (pp-130) REVERT: X 942 MET cc_start: -0.3046 (ptt) cc_final: -0.3932 (ttp) REVERT: X 1409 MET cc_start: 0.1412 (ttt) cc_final: 0.0997 (ttt) REVERT: X 1575 MET cc_start: -0.1499 (mtp) cc_final: -0.1776 (mtp) REVERT: T 53 LYS cc_start: 0.4950 (mptt) cc_final: 0.4639 (mptt) REVERT: T 57 CYS cc_start: 0.3465 (m) cc_final: 0.2846 (m) REVERT: T 220 GLU cc_start: 0.0863 (mp0) cc_final: 0.0249 (mm-30) REVERT: T 348 ASN cc_start: 0.7895 (OUTLIER) cc_final: 0.7343 (p0) REVERT: T 565 MET cc_start: -0.2043 (mmt) cc_final: -0.2248 (mmt) REVERT: T 614 ASN cc_start: 0.6452 (m-40) cc_final: 0.6173 (t0) outliers start: 355 outliers final: 155 residues processed: 2088 average time/residue: 1.6266 time to fit residues: 4748.7468 Evaluate side-chains 1991 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 1810 time to evaluate : 8.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 504 MET Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 251 ASP Chi-restraints excluded: chain G residue 266 TRP Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 428 VAL Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 872 ILE Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 549 GLN Chi-restraints excluded: chain A residue 660 ILE Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1233 MET Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 385 ILE Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 689 ARG Chi-restraints excluded: chain B residue 713 ARG Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 166 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 300 HIS Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 172 SER Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 172 ASN Chi-restraints excluded: chain Q residue 180 ASN Chi-restraints excluded: chain Q residue 229 TRP Chi-restraints excluded: chain Q residue 430 LEU Chi-restraints excluded: chain Q residue 504 MET Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 994 MET Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 354 LEU Chi-restraints excluded: chain O residue 511 MET Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 854 ASP Chi-restraints excluded: chain O residue 872 ILE Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 22 LYS Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 157 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 663 LEU Chi-restraints excluded: chain I residue 1198 ASP Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1233 MET Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 17 ASP Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 165 MET Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 310 SER Chi-restraints excluded: chain J residue 568 LEU Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain N residue 17 TYR Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 398 LEU Chi-restraints excluded: chain U residue 530 MET Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 1125 SER Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 369 ASP Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 415 MET Chi-restraints excluded: chain V residue 935 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 379 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1094 MET Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 348 ASN Chi-restraints excluded: chain T residue 491 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 1092 optimal weight: 8.9990 chunk 831 optimal weight: 4.9990 chunk 574 optimal weight: 2.9990 chunk 122 optimal weight: 3.9990 chunk 527 optimal weight: 6.9990 chunk 742 optimal weight: 1.9990 chunk 1110 optimal weight: 9.9990 chunk 1175 optimal weight: 7.9990 chunk 580 optimal weight: 0.8980 chunk 1052 optimal weight: 0.9980 chunk 316 optimal weight: 1.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 78 HIS ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 439 HIS ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1027 GLN ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 289 GLN G 172 HIS G 417 ASN ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 738 ASN A 148 ASN ** A 368 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN ** A 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 14 ASN B 417 ASN B 539 ASN B 659 ASN ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 236 HIS ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 661 HIS ** O 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 715 GLN ** O 801 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN I 706 GLN I 856 HIS ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1327 ASN J 350 ASN J 539 ASN J 781 ASN ** L 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 130 ASN N 163 ASN N 293 GLN U 547 ASN U 555 GLN W 217 ASN ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 631 GLN V 833 HIS ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X1471 ASN X1514 ASN T 222 ASN T 258 ASN T 323 ASN T 348 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7138 moved from start: 0.3715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 101246 Z= 0.318 Angle : 0.626 15.004 137076 Z= 0.320 Chirality : 0.046 0.288 15058 Planarity : 0.004 0.114 17372 Dihedral : 4.609 46.185 13202 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.26 % Favored : 95.74 % Rotamer: Outliers : 4.30 % Allowed : 17.10 % Favored : 78.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.08), residues: 11958 helix: 0.65 (0.09), residues: 3344 sheet: -0.38 (0.09), residues: 3034 loop : -1.00 (0.08), residues: 5580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP N 84 HIS 0.010 0.001 HIS F 211 PHE 0.032 0.002 PHE V 408 TYR 0.036 0.002 TYR G 234 ARG 0.014 0.001 ARG O 729 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2354 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 1877 time to evaluate : 8.375 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: C 309 TRP cc_start: 0.7293 (OUTLIER) cc_final: 0.6964 (p-90) REVERT: C 793 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8279 (mt-10) REVERT: C 802 GLU cc_start: 0.8435 (tm-30) cc_final: 0.7824 (tm-30) REVERT: C 864 ARG cc_start: 0.7611 (mtm-85) cc_final: 0.7349 (mtm-85) REVERT: C 883 ARG cc_start: 0.6429 (mmm160) cc_final: 0.6163 (mmm160) REVERT: C 1075 TYR cc_start: 0.6489 (m-80) cc_final: 0.6243 (m-80) REVERT: C 1090 GLU cc_start: 0.5453 (mt-10) cc_final: 0.5229 (mt-10) REVERT: E 2 GLN cc_start: 0.8265 (pt0) cc_final: 0.7931 (pm20) REVERT: E 10 ASP cc_start: 0.8121 (t0) cc_final: 0.7769 (t0) REVERT: E 31 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7969 (mm-40) REVERT: E 37 LYS cc_start: 0.8383 (pttt) cc_final: 0.8136 (ptmm) REVERT: E 44 ASN cc_start: 0.8396 (t0) cc_final: 0.8050 (m-40) REVERT: E 168 ASP cc_start: 0.8035 (OUTLIER) cc_final: 0.7632 (t70) REVERT: E 246 THR cc_start: 0.8457 (OUTLIER) cc_final: 0.8095 (p) REVERT: E 299 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7476 (mm-30) REVERT: G 32 LYS cc_start: 0.7961 (mmtt) cc_final: 0.7650 (mmtp) REVERT: G 72 GLU cc_start: 0.7033 (OUTLIER) cc_final: 0.6383 (pt0) REVERT: G 162 LEU cc_start: 0.8145 (tm) cc_final: 0.7893 (tm) REVERT: G 180 ASP cc_start: 0.8308 (t0) cc_final: 0.7694 (p0) REVERT: G 197 TYR cc_start: 0.8196 (OUTLIER) cc_final: 0.7699 (t80) REVERT: G 233 ILE cc_start: 0.7522 (pp) cc_final: 0.6836 (mp) REVERT: G 251 ASP cc_start: 0.8339 (OUTLIER) cc_final: 0.7918 (p0) REVERT: G 378 SER cc_start: 0.7751 (p) cc_final: 0.7399 (t) REVERT: G 379 ASN cc_start: 0.8823 (t0) cc_final: 0.8576 (t0) REVERT: G 387 MET cc_start: 0.7147 (ttt) cc_final: 0.6847 (ttt) REVERT: G 393 ILE cc_start: 0.8344 (OUTLIER) cc_final: 0.7807 (mp) REVERT: G 416 SER cc_start: 0.8589 (m) cc_final: 0.8122 (p) REVERT: G 501 LYS cc_start: 0.8734 (mmtt) cc_final: 0.8462 (mmpt) REVERT: G 531 ASP cc_start: 0.8346 (t0) cc_final: 0.8096 (t0) REVERT: G 543 ARG cc_start: 0.8359 (ttt-90) cc_final: 0.8077 (tmt170) REVERT: G 606 LYS cc_start: 0.8642 (tppt) cc_final: 0.8400 (tppt) REVERT: G 607 ILE cc_start: 0.8665 (mm) cc_final: 0.8378 (mm) REVERT: G 609 LYS cc_start: 0.8549 (mttt) cc_final: 0.8221 (mtmm) REVERT: G 652 LYS cc_start: 0.8874 (mttt) cc_final: 0.8393 (mmpt) REVERT: G 655 ILE cc_start: 0.8624 (mt) cc_final: 0.8356 (mt) REVERT: G 658 LYS cc_start: 0.8914 (mmtm) cc_final: 0.8654 (mmtm) REVERT: G 861 SER cc_start: 0.8407 (m) cc_final: 0.8051 (t) REVERT: G 873 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8328 (tttm) REVERT: G 885 LYS cc_start: 0.8234 (mmtm) cc_final: 0.7997 (mmmm) REVERT: H 39 GLU cc_start: 0.8218 (pt0) cc_final: 0.7965 (pm20) REVERT: H 46 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.7944 (tt) REVERT: H 47 ASP cc_start: 0.7842 (m-30) cc_final: 0.7610 (m-30) REVERT: H 84 GLU cc_start: 0.7791 (tm-30) cc_final: 0.7231 (tm-30) REVERT: H 112 TYR cc_start: 0.7864 (m-10) cc_final: 0.7378 (m-80) REVERT: H 129 GLU cc_start: 0.7221 (mp0) cc_final: 0.6871 (mp0) REVERT: H 258 TRP cc_start: 0.6481 (m-10) cc_final: 0.6250 (m-10) REVERT: H 282 LYS cc_start: 0.8221 (tttt) cc_final: 0.7964 (ttpt) REVERT: A 166 TYR cc_start: 0.7895 (m-10) cc_final: 0.7607 (m-10) REVERT: A 349 TYR cc_start: 0.7916 (m-80) cc_final: 0.7587 (m-80) REVERT: A 450 LYS cc_start: 0.7835 (OUTLIER) cc_final: 0.7292 (pptt) REVERT: A 542 ASN cc_start: 0.7350 (t0) cc_final: 0.6948 (t0) REVERT: A 547 VAL cc_start: 0.6734 (OUTLIER) cc_final: 0.6490 (m) REVERT: A 549 GLN cc_start: 0.7359 (OUTLIER) cc_final: 0.6688 (pm20) REVERT: A 677 ILE cc_start: 0.8388 (mm) cc_final: 0.7942 (tt) REVERT: A 705 ARG cc_start: 0.7897 (ttp-110) cc_final: 0.7536 (ttp-110) REVERT: A 1201 LYS cc_start: 0.8637 (mtmt) cc_final: 0.8299 (mtpt) REVERT: A 1243 ARG cc_start: 0.8666 (mmm-85) cc_final: 0.8307 (mmt-90) REVERT: A 1275 MET cc_start: 0.8294 (tpp) cc_final: 0.8079 (mmm) REVERT: B 27 GLU cc_start: 0.7695 (pt0) cc_final: 0.7347 (pt0) REVERT: B 37 ASN cc_start: 0.7781 (t0) cc_final: 0.7423 (t0) REVERT: B 40 ASP cc_start: 0.8892 (t0) cc_final: 0.8575 (t0) REVERT: B 57 CYS cc_start: 0.8435 (t) cc_final: 0.8026 (p) REVERT: B 62 GLU cc_start: 0.7989 (mp0) cc_final: 0.7530 (mp0) REVERT: B 64 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.7058 (pt0) REVERT: B 73 LYS cc_start: 0.8570 (tttt) cc_final: 0.8243 (tttp) REVERT: B 205 SER cc_start: 0.8414 (OUTLIER) cc_final: 0.8213 (m) REVERT: B 220 LYS cc_start: 0.8418 (mtmm) cc_final: 0.7620 (tptp) REVERT: B 400 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7648 (mt-10) REVERT: B 565 ASP cc_start: 0.8088 (t0) cc_final: 0.7749 (t0) REVERT: B 649 TYR cc_start: 0.7085 (m-10) cc_final: 0.6814 (m-10) REVERT: B 652 LYS cc_start: 0.9046 (mmmm) cc_final: 0.8655 (mmmm) REVERT: B 687 LYS cc_start: 0.8583 (tptt) cc_final: 0.8354 (tptt) REVERT: B 691 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.7542 (mpt-90) REVERT: B 719 MET cc_start: 0.8028 (tpp) cc_final: 0.7465 (tpp) REVERT: B 722 GLU cc_start: 0.7612 (pp20) cc_final: 0.7290 (pp20) REVERT: B 729 ARG cc_start: 0.8025 (ttp-110) cc_final: 0.7592 (ttm110) REVERT: B 745 TYR cc_start: 0.8161 (OUTLIER) cc_final: 0.7524 (t80) REVERT: B 783 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.8032 (mt-10) REVERT: B 865 THR cc_start: 0.8751 (m) cc_final: 0.8535 (p) REVERT: B 869 THR cc_start: 0.8630 (OUTLIER) cc_final: 0.8319 (p) REVERT: B 872 ILE cc_start: 0.8258 (OUTLIER) cc_final: 0.7993 (pp) REVERT: B 1022 ASP cc_start: 0.8546 (t0) cc_final: 0.8068 (t0) REVERT: D 22 ARG cc_start: 0.7939 (OUTLIER) cc_final: 0.7580 (mtm-85) REVERT: D 56 SER cc_start: 0.9066 (m) cc_final: 0.8813 (t) REVERT: D 96 ARG cc_start: 0.8018 (mtm180) cc_final: 0.7793 (mtm180) REVERT: D 229 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.7730 (mt0) REVERT: D 236 LYS cc_start: 0.8006 (OUTLIER) cc_final: 0.7777 (tttt) REVERT: D 244 LYS cc_start: 0.8120 (ttpt) cc_final: 0.7794 (ttmm) REVERT: D 340 LYS cc_start: 0.8156 (mmtt) cc_final: 0.7909 (mmtt) REVERT: F 108 LYS cc_start: 0.8125 (tppt) cc_final: 0.7910 (mmmm) REVERT: F 135 ARG cc_start: 0.7563 (OUTLIER) cc_final: 0.6575 (mpt-90) REVERT: F 153 GLU cc_start: 0.7860 (tt0) cc_final: 0.7128 (tp30) REVERT: F 163 ASN cc_start: 0.6717 (t0) cc_final: 0.6486 (t0) REVERT: F 189 GLU cc_start: 0.6677 (tp30) cc_final: 0.6346 (mm-30) REVERT: F 198 LYS cc_start: 0.8348 (mppt) cc_final: 0.8016 (mptt) REVERT: F 239 ARG cc_start: 0.7570 (mmt90) cc_final: 0.7215 (mmm-85) REVERT: Q 144 MET cc_start: 0.5598 (mmm) cc_final: 0.5264 (mmm) REVERT: Q 391 VAL cc_start: 0.6630 (OUTLIER) cc_final: 0.6048 (t) REVERT: Q 802 GLU cc_start: 0.8382 (tm-30) cc_final: 0.7794 (tm-30) REVERT: Q 1002 LEU cc_start: 0.8536 (mm) cc_final: 0.8285 (mp) REVERT: Q 1075 TYR cc_start: 0.6469 (m-80) cc_final: 0.6168 (m-80) REVERT: Q 1122 SER cc_start: 0.7270 (OUTLIER) cc_final: 0.6965 (p) REVERT: M 31 GLN cc_start: 0.8210 (OUTLIER) cc_final: 0.7983 (mt0) REVERT: M 37 LYS cc_start: 0.8449 (pttt) cc_final: 0.8184 (pttt) REVERT: M 90 GLN cc_start: 0.8492 (tm-30) cc_final: 0.8043 (tm-30) REVERT: M 115 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8626 (tppp) REVERT: M 246 THR cc_start: 0.8432 (m) cc_final: 0.8177 (p) REVERT: M 312 TRP cc_start: 0.8088 (m100) cc_final: 0.7769 (m100) REVERT: O 3 LEU cc_start: 0.8385 (mt) cc_final: 0.8132 (mt) REVERT: O 32 LYS cc_start: 0.8149 (ptmm) cc_final: 0.7936 (ptmm) REVERT: O 60 TYR cc_start: 0.7641 (p90) cc_final: 0.7225 (p90) REVERT: O 80 PHE cc_start: 0.7843 (p90) cc_final: 0.6820 (p90) REVERT: O 374 TYR cc_start: 0.8430 (m-80) cc_final: 0.8156 (m-80) REVERT: O 378 SER cc_start: 0.7924 (p) cc_final: 0.7715 (t) REVERT: O 416 SER cc_start: 0.8692 (m) cc_final: 0.8218 (p) REVERT: O 425 GLU cc_start: 0.7432 (pp20) cc_final: 0.7035 (pp20) REVERT: O 506 ASP cc_start: 0.8223 (t0) cc_final: 0.7943 (t0) REVERT: O 531 ASP cc_start: 0.8255 (t0) cc_final: 0.7934 (t0) REVERT: O 560 THR cc_start: 0.8832 (OUTLIER) cc_final: 0.8585 (p) REVERT: O 606 LYS cc_start: 0.8855 (tppt) cc_final: 0.8526 (tppt) REVERT: O 609 LYS cc_start: 0.8821 (mttt) cc_final: 0.8371 (mttp) REVERT: O 652 LYS cc_start: 0.8811 (mttt) cc_final: 0.8393 (mmpt) REVERT: O 655 ILE cc_start: 0.8617 (mt) cc_final: 0.8376 (mt) REVERT: O 658 LYS cc_start: 0.9016 (mmtm) cc_final: 0.8796 (mmtm) REVERT: O 662 TYR cc_start: 0.8819 (m-80) cc_final: 0.8558 (m-80) REVERT: O 689 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.8323 (ttp-170) REVERT: O 805 ASN cc_start: 0.7589 (m-40) cc_final: 0.7273 (m-40) REVERT: O 815 LEU cc_start: 0.8677 (mt) cc_final: 0.8450 (mp) REVERT: O 861 SER cc_start: 0.8317 (m) cc_final: 0.7926 (t) REVERT: P 47 ASP cc_start: 0.7376 (m-30) cc_final: 0.7128 (m-30) REVERT: P 84 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7337 (tm-30) REVERT: P 112 TYR cc_start: 0.7780 (m-10) cc_final: 0.7225 (m-80) REVERT: P 246 THR cc_start: 0.8420 (t) cc_final: 0.8171 (p) REVERT: P 258 TRP cc_start: 0.6454 (m-10) cc_final: 0.6227 (m-10) REVERT: I 166 TYR cc_start: 0.8054 (m-10) cc_final: 0.7736 (m-10) REVERT: I 167 LYS cc_start: 0.7909 (OUTLIER) cc_final: 0.7634 (tptm) REVERT: I 346 ASP cc_start: 0.8339 (t70) cc_final: 0.7280 (m-30) REVERT: I 450 LYS cc_start: 0.7767 (pttm) cc_final: 0.7353 (pptt) REVERT: I 676 LYS cc_start: 0.7859 (tmtt) cc_final: 0.7302 (mptm) REVERT: I 705 ARG cc_start: 0.7928 (ttp-110) cc_final: 0.7643 (ttp-110) REVERT: I 708 LYS cc_start: 0.8342 (mptm) cc_final: 0.7812 (mptm) REVERT: I 1232 ILE cc_start: 0.9060 (mm) cc_final: 0.8836 (mm) REVERT: I 1275 MET cc_start: 0.8148 (mmm) cc_final: 0.7857 (mmt) REVERT: I 1329 GLN cc_start: 0.7460 (mp-120) cc_final: 0.7183 (mp-120) REVERT: J 37 ASN cc_start: 0.7652 (t0) cc_final: 0.7248 (t0) REVERT: J 57 CYS cc_start: 0.8384 (t) cc_final: 0.7961 (p) REVERT: J 62 GLU cc_start: 0.7998 (mp0) cc_final: 0.7475 (mp0) REVERT: J 65 ILE cc_start: 0.9022 (mp) cc_final: 0.8782 (mt) REVERT: J 73 LYS cc_start: 0.8638 (tttt) cc_final: 0.8408 (tttm) REVERT: J 220 LYS cc_start: 0.8503 (mtmm) cc_final: 0.7866 (tptp) REVERT: J 300 ARG cc_start: 0.7898 (mmt180) cc_final: 0.7554 (mmt90) REVERT: J 373 ASP cc_start: 0.8560 (t0) cc_final: 0.8311 (t0) REVERT: J 388 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.7039 (mtm-85) REVERT: J 561 MET cc_start: 0.7587 (mmt) cc_final: 0.7038 (mtp) REVERT: J 719 MET cc_start: 0.7650 (mmm) cc_final: 0.7373 (tpp) REVERT: J 722 GLU cc_start: 0.7839 (pp20) cc_final: 0.7193 (pp20) REVERT: J 729 ARG cc_start: 0.8170 (ttp-110) cc_final: 0.7840 (ttm110) REVERT: J 745 TYR cc_start: 0.8266 (OUTLIER) cc_final: 0.7703 (t80) REVERT: J 839 ASP cc_start: 0.8274 (m-30) cc_final: 0.8057 (m-30) REVERT: J 1022 ASP cc_start: 0.8581 (t0) cc_final: 0.8091 (t0) REVERT: L 22 ARG cc_start: 0.7858 (mtm-85) cc_final: 0.7380 (mtm-85) REVERT: L 56 SER cc_start: 0.9011 (m) cc_final: 0.8771 (t) REVERT: L 89 ASP cc_start: 0.8260 (p0) cc_final: 0.7999 (p0) REVERT: L 229 GLN cc_start: 0.8594 (OUTLIER) cc_final: 0.7771 (mt0) REVERT: N 17 TYR cc_start: 0.8224 (OUTLIER) cc_final: 0.7993 (m-80) REVERT: N 198 LYS cc_start: 0.8130 (mppt) cc_final: 0.7789 (mptt) REVERT: N 321 SER cc_start: 0.8458 (m) cc_final: 0.7825 (p) REVERT: U 373 MET cc_start: -0.1156 (mtt) cc_final: -0.1858 (mtt) REVERT: U 381 MET cc_start: -0.0295 (ttt) cc_final: -0.0831 (tpp) REVERT: U 401 ASP cc_start: 0.6627 (m-30) cc_final: 0.6179 (p0) REVERT: U 532 MET cc_start: -0.1939 (tmm) cc_final: -0.2492 (ttp) REVERT: U 556 PHE cc_start: 0.0387 (m-80) cc_final: 0.0116 (m-80) REVERT: U 638 LEU cc_start: -0.3333 (OUTLIER) cc_final: -0.3665 (mt) REVERT: U 778 HIS cc_start: 0.5734 (t70) cc_final: 0.5435 (t70) REVERT: U 844 TYR cc_start: 0.7087 (m-10) cc_final: 0.6599 (m-10) REVERT: U 970 GLU cc_start: 0.7909 (tt0) cc_final: 0.7663 (tm-30) REVERT: U 971 ASP cc_start: 0.8063 (m-30) cc_final: 0.7463 (m-30) REVERT: U 1065 GLU cc_start: 0.6864 (pm20) cc_final: 0.6481 (pm20) REVERT: U 1101 LEU cc_start: 0.9061 (tp) cc_final: 0.8730 (pp) REVERT: U 1139 TYR cc_start: 0.6578 (m-80) cc_final: 0.5980 (m-10) REVERT: W 313 LYS cc_start: 0.6173 (ttpt) cc_final: 0.5822 (mmtm) REVERT: W 404 VAL cc_start: 0.3638 (t) cc_final: 0.3436 (t) REVERT: W 445 LEU cc_start: 0.5315 (tp) cc_final: 0.4889 (tm) REVERT: W 446 PHE cc_start: 0.5428 (m-80) cc_final: 0.5122 (m-80) REVERT: W 465 MET cc_start: -0.0138 (OUTLIER) cc_final: -0.0843 (mmt) REVERT: W 467 MET cc_start: -0.3708 (OUTLIER) cc_final: -0.5168 (tpp) REVERT: W 537 ARG cc_start: 0.4419 (ttt180) cc_final: 0.3462 (ptm160) REVERT: W 939 MET cc_start: -0.3282 (mtt) cc_final: -0.3604 (mtt) REVERT: W 1094 MET cc_start: 0.1308 (mtp) cc_final: 0.1030 (mtp) REVERT: W 1487 MET cc_start: -0.0776 (ppp) cc_final: -0.1643 (mmp) REVERT: W 1513 GLU cc_start: 0.5607 (tt0) cc_final: 0.4978 (pm20) REVERT: W 1575 MET cc_start: 0.3350 (mtp) cc_final: 0.3093 (mtp) REVERT: S 95 PHE cc_start: 0.6238 (m-80) cc_final: 0.5302 (m-80) REVERT: S 465 ASN cc_start: 0.6656 (t0) cc_final: 0.6349 (t0) REVERT: S 486 TYR cc_start: 0.3720 (OUTLIER) cc_final: 0.2607 (m-80) REVERT: S 614 ASN cc_start: 0.7367 (m-40) cc_final: 0.7145 (t0) REVERT: V 539 MET cc_start: 0.2127 (mtp) cc_final: -0.0010 (tmm) REVERT: V 540 ASN cc_start: 0.4730 (p0) cc_final: 0.4080 (m-40) REVERT: V 588 ARG cc_start: 0.4189 (tmt-80) cc_final: 0.3940 (ptm160) REVERT: V 919 LYS cc_start: 0.7501 (mmmm) cc_final: 0.7014 (mmmm) REVERT: V 956 ILE cc_start: 0.6887 (mt) cc_final: 0.5987 (mp) REVERT: V 971 ASP cc_start: 0.8238 (m-30) cc_final: 0.7554 (m-30) REVERT: V 1065 GLU cc_start: 0.6687 (pm20) cc_final: 0.4736 (pp20) REVERT: V 1075 GLU cc_start: 0.6492 (tp30) cc_final: 0.5879 (mm-30) REVERT: V 1101 LEU cc_start: 0.8729 (tp) cc_final: 0.8230 (pp) REVERT: V 1109 PHE cc_start: 0.8244 (m-10) cc_final: 0.8028 (m-80) REVERT: V 1113 VAL cc_start: 0.7863 (t) cc_final: 0.7416 (p) REVERT: X 437 MET cc_start: -0.2057 (OUTLIER) cc_final: -0.2548 (tmt) REVERT: X 492 LEU cc_start: 0.4754 (OUTLIER) cc_final: 0.4425 (tt) REVERT: X 527 MET cc_start: 0.5727 (tpp) cc_final: 0.5067 (tpp) REVERT: X 528 MET cc_start: 0.4769 (ptp) cc_final: 0.4432 (pp-130) REVERT: X 942 MET cc_start: -0.3038 (ptt) cc_final: -0.3934 (ttp) REVERT: X 1409 MET cc_start: 0.1377 (ttt) cc_final: 0.0996 (ttt) REVERT: X 1487 MET cc_start: -0.1762 (pmm) cc_final: -0.2826 (ptp) REVERT: X 1575 MET cc_start: -0.1534 (mtp) cc_final: -0.1803 (mtp) REVERT: T 57 CYS cc_start: 0.3596 (m) cc_final: 0.2979 (m) REVERT: T 220 GLU cc_start: 0.0887 (mp0) cc_final: 0.0016 (mm-30) REVERT: T 565 MET cc_start: -0.2114 (mmt) cc_final: -0.2324 (mmt) REVERT: T 614 ASN cc_start: 0.6193 (m-40) cc_final: 0.5981 (t0) outliers start: 477 outliers final: 226 residues processed: 2113 average time/residue: 1.6151 time to fit residues: 4778.6875 Evaluate side-chains 2030 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1763 time to evaluate : 8.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 126 HIS Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 31 GLN Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 244 ILE Chi-restraints excluded: chain G residue 250 ASN Chi-restraints excluded: chain G residue 251 ASP Chi-restraints excluded: chain G residue 266 TRP Chi-restraints excluded: chain G residue 288 THR Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 560 THR Chi-restraints excluded: chain G residue 574 ILE Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 779 ILE Chi-restraints excluded: chain G residue 873 LYS Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 247 LEU Chi-restraints excluded: chain H residue 255 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain A residue 549 GLN Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 884 LEU Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1231 ASP Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1258 SER Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 635 LEU Chi-restraints excluded: chain B residue 648 ASP Chi-restraints excluded: chain B residue 681 ILE Chi-restraints excluded: chain B residue 691 ARG Chi-restraints excluded: chain B residue 713 ARG Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 783 GLU Chi-restraints excluded: chain B residue 869 THR Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 166 GLN Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 236 LYS Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 44 ASN Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 180 ASN Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 391 VAL Chi-restraints excluded: chain Q residue 430 LEU Chi-restraints excluded: chain Q residue 504 MET Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1055 ASP Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 115 LYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 516 SER Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 560 THR Chi-restraints excluded: chain O residue 689 ARG Chi-restraints excluded: chain O residue 723 LEU Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 22 LYS Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 75 TYR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain I residue 167 LYS Chi-restraints excluded: chain I residue 251 ILE Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 843 LYS Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1233 MET Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 17 ASP Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 165 MET Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 388 ARG Chi-restraints excluded: chain J residue 566 LEU Chi-restraints excluded: chain J residue 568 LEU Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 697 ILE Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 768 THR Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain J residue 1035 GLN Chi-restraints excluded: chain L residue 102 CYS Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain N residue 17 TYR Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 185 VAL Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain N residue 346 THR Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 398 LEU Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 530 MET Chi-restraints excluded: chain U residue 635 ILE Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 1067 GLN Chi-restraints excluded: chain U residue 1125 SER Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 498 LEU Chi-restraints excluded: chain W residue 1459 VAL Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 491 MET Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 861 ASP Chi-restraints excluded: chain V residue 1106 LEU Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 437 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1517 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 458 LYS Chi-restraints excluded: chain T residue 491 MET Chi-restraints excluded: chain T residue 591 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 978 optimal weight: 10.0000 chunk 667 optimal weight: 0.3980 chunk 17 optimal weight: 10.0000 chunk 875 optimal weight: 6.9990 chunk 484 optimal weight: 2.9990 chunk 1003 optimal weight: 3.9990 chunk 812 optimal weight: 5.9990 chunk 1 optimal weight: 10.0000 chunk 600 optimal weight: 0.9980 chunk 1055 optimal weight: 10.0000 chunk 296 optimal weight: 0.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 78 HIS ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 ASN C 180 ASN ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 ASN ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 289 GLN G 9 HIS G 172 HIS ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 886 GLN ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 149 GLN B 417 ASN B 539 ASN B 889 ASN D 195 GLN ** F 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 865 GLN ** M 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 715 GLN O 738 ASN ** O 801 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 515 ASN I 671 ASN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1327 ASN J 350 ASN J 539 ASN J 715 GLN J 781 ASN J 889 ASN L 163 ASN ** L 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 293 GLN W 284 GLN W 533 ASN W1366 HIS ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 746 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 995 HIS X1471 ASN ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7155 moved from start: 0.4111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 101246 Z= 0.328 Angle : 0.635 15.026 137076 Z= 0.324 Chirality : 0.046 0.303 15058 Planarity : 0.004 0.084 17372 Dihedral : 4.711 47.893 13202 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 15.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 4.71 % Allowed : 18.47 % Favored : 76.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.08), residues: 11958 helix: 0.69 (0.09), residues: 3332 sheet: -0.43 (0.09), residues: 3040 loop : -1.07 (0.08), residues: 5586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP F 84 HIS 0.008 0.001 HIS E 54 PHE 0.049 0.002 PHE U 429 TYR 0.026 0.002 TYR S 211 ARG 0.015 0.001 ARG S 295 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2376 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 522 poor density : 1854 time to evaluate : 8.431 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: C 309 TRP cc_start: 0.7332 (OUTLIER) cc_final: 0.7005 (p-90) REVERT: C 793 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8325 (mt-10) REVERT: C 802 GLU cc_start: 0.8476 (tm-30) cc_final: 0.7860 (tm-30) REVERT: C 883 ARG cc_start: 0.6392 (mmm160) cc_final: 0.6118 (mmm160) REVERT: C 1057 ARG cc_start: 0.8256 (mmm-85) cc_final: 0.7771 (mmm160) REVERT: C 1075 TYR cc_start: 0.6523 (m-80) cc_final: 0.6268 (m-80) REVERT: C 1090 GLU cc_start: 0.5633 (mt-10) cc_final: 0.5391 (mt-10) REVERT: E 2 GLN cc_start: 0.8279 (pt0) cc_final: 0.7932 (pm20) REVERT: E 10 ASP cc_start: 0.7923 (t0) cc_final: 0.7587 (t0) REVERT: E 37 LYS cc_start: 0.8376 (pttt) cc_final: 0.8065 (ptmm) REVERT: E 44 ASN cc_start: 0.8388 (t0) cc_final: 0.8016 (m-40) REVERT: E 45 TRP cc_start: 0.7414 (m100) cc_final: 0.7048 (m100) REVERT: E 136 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7670 (mt) REVERT: E 168 ASP cc_start: 0.8068 (OUTLIER) cc_final: 0.7651 (t70) REVERT: E 226 ARG cc_start: 0.8282 (mtm-85) cc_final: 0.7806 (mtt-85) REVERT: E 246 THR cc_start: 0.8489 (OUTLIER) cc_final: 0.8131 (p) REVERT: E 299 GLU cc_start: 0.7708 (mt-10) cc_final: 0.7390 (mm-30) REVERT: E 339 PHE cc_start: 0.7392 (OUTLIER) cc_final: 0.5934 (m-80) REVERT: G 72 GLU cc_start: 0.7142 (OUTLIER) cc_final: 0.6504 (pt0) REVERT: G 162 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8118 (tm) REVERT: G 180 ASP cc_start: 0.8349 (t0) cc_final: 0.7725 (p0) REVERT: G 195 PHE cc_start: 0.8072 (m-80) cc_final: 0.7865 (m-80) REVERT: G 197 TYR cc_start: 0.8275 (OUTLIER) cc_final: 0.7801 (t80) REVERT: G 233 ILE cc_start: 0.7561 (OUTLIER) cc_final: 0.6731 (mp) REVERT: G 251 ASP cc_start: 0.8357 (OUTLIER) cc_final: 0.7962 (p0) REVERT: G 378 SER cc_start: 0.7843 (p) cc_final: 0.7516 (t) REVERT: G 379 ASN cc_start: 0.8848 (t0) cc_final: 0.8601 (t0) REVERT: G 387 MET cc_start: 0.7135 (ttt) cc_final: 0.6848 (ttt) REVERT: G 393 ILE cc_start: 0.8393 (OUTLIER) cc_final: 0.7881 (mp) REVERT: G 416 SER cc_start: 0.8708 (m) cc_final: 0.8231 (p) REVERT: G 501 LYS cc_start: 0.8764 (mmtt) cc_final: 0.8478 (mmpt) REVERT: G 531 ASP cc_start: 0.8383 (t0) cc_final: 0.8004 (t0) REVERT: G 606 LYS cc_start: 0.8673 (tppt) cc_final: 0.8440 (tppt) REVERT: G 607 ILE cc_start: 0.8682 (mm) cc_final: 0.8389 (mm) REVERT: G 609 LYS cc_start: 0.8559 (mttt) cc_final: 0.8248 (mtmm) REVERT: G 652 LYS cc_start: 0.8880 (mttt) cc_final: 0.8415 (mmpt) REVERT: G 655 ILE cc_start: 0.8655 (mt) cc_final: 0.8377 (mt) REVERT: G 658 LYS cc_start: 0.8933 (mmtm) cc_final: 0.8649 (mmtm) REVERT: G 861 SER cc_start: 0.8434 (m) cc_final: 0.8070 (t) REVERT: G 873 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8327 (tttm) REVERT: G 952 ARG cc_start: 0.8996 (OUTLIER) cc_final: 0.8714 (ttm110) REVERT: H 39 GLU cc_start: 0.8223 (pt0) cc_final: 0.7995 (pm20) REVERT: H 46 ILE cc_start: 0.8571 (OUTLIER) cc_final: 0.7890 (tt) REVERT: H 47 ASP cc_start: 0.7729 (m-30) cc_final: 0.7426 (m-30) REVERT: H 84 GLU cc_start: 0.7707 (tm-30) cc_final: 0.7185 (tm-30) REVERT: H 112 TYR cc_start: 0.8029 (m-10) cc_final: 0.7436 (m-80) REVERT: H 129 GLU cc_start: 0.7298 (mp0) cc_final: 0.6937 (mp0) REVERT: H 238 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.7111 (m-40) REVERT: H 282 LYS cc_start: 0.8268 (tttt) cc_final: 0.7930 (ttpt) REVERT: H 290 GLU cc_start: 0.8506 (mp0) cc_final: 0.8291 (mp0) REVERT: A 166 TYR cc_start: 0.7947 (m-10) cc_final: 0.7687 (m-10) REVERT: A 349 TYR cc_start: 0.7978 (m-80) cc_final: 0.7670 (m-80) REVERT: A 377 TRP cc_start: 0.5779 (OUTLIER) cc_final: 0.5409 (t60) REVERT: A 450 LYS cc_start: 0.7821 (OUTLIER) cc_final: 0.7369 (pptt) REVERT: A 542 ASN cc_start: 0.7460 (t0) cc_final: 0.6974 (t0) REVERT: A 547 VAL cc_start: 0.6832 (OUTLIER) cc_final: 0.6567 (m) REVERT: A 549 GLN cc_start: 0.7442 (OUTLIER) cc_final: 0.6790 (pm20) REVERT: A 662 THR cc_start: 0.8492 (m) cc_final: 0.7799 (p) REVERT: A 677 ILE cc_start: 0.8506 (mm) cc_final: 0.8185 (tt) REVERT: A 705 ARG cc_start: 0.7904 (ttp-110) cc_final: 0.7559 (ttp-110) REVERT: A 1243 ARG cc_start: 0.8746 (mmm-85) cc_final: 0.8451 (mmt-90) REVERT: A 1275 MET cc_start: 0.8268 (tpp) cc_final: 0.8040 (mmm) REVERT: A 1327 ASN cc_start: 0.8508 (t0) cc_final: 0.8203 (t0) REVERT: B 27 GLU cc_start: 0.7698 (pt0) cc_final: 0.7396 (pt0) REVERT: B 37 ASN cc_start: 0.7783 (t0) cc_final: 0.7458 (t0) REVERT: B 40 ASP cc_start: 0.8910 (t0) cc_final: 0.8611 (t0) REVERT: B 57 CYS cc_start: 0.8416 (t) cc_final: 0.8040 (p) REVERT: B 62 GLU cc_start: 0.7994 (mp0) cc_final: 0.7541 (mp0) REVERT: B 64 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6983 (pt0) REVERT: B 73 LYS cc_start: 0.8579 (tttt) cc_final: 0.8254 (tttp) REVERT: B 78 ARG cc_start: 0.8475 (mtp180) cc_final: 0.8244 (mtp180) REVERT: B 154 SER cc_start: 0.8646 (t) cc_final: 0.8423 (t) REVERT: B 205 SER cc_start: 0.8432 (OUTLIER) cc_final: 0.8204 (m) REVERT: B 220 LYS cc_start: 0.8422 (mtmm) cc_final: 0.7710 (tptm) REVERT: B 286 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8309 (mp) REVERT: B 351 ILE cc_start: 0.8865 (mt) cc_final: 0.8630 (mm) REVERT: B 565 ASP cc_start: 0.8175 (t0) cc_final: 0.7814 (t0) REVERT: B 649 TYR cc_start: 0.7099 (m-10) cc_final: 0.6811 (m-10) REVERT: B 652 LYS cc_start: 0.9046 (mmmm) cc_final: 0.8618 (mmmm) REVERT: B 657 MET cc_start: 0.8877 (mmm) cc_final: 0.8615 (mmm) REVERT: B 719 MET cc_start: 0.8005 (tpp) cc_final: 0.7399 (tpp) REVERT: B 722 GLU cc_start: 0.7556 (pp20) cc_final: 0.7240 (pp20) REVERT: B 783 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8060 (mt-10) REVERT: B 872 ILE cc_start: 0.8282 (OUTLIER) cc_final: 0.8023 (pp) REVERT: B 997 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.7822 (tmmt) REVERT: B 1022 ASP cc_start: 0.8571 (t0) cc_final: 0.8085 (t0) REVERT: D 22 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7607 (mtm-85) REVERT: D 56 SER cc_start: 0.9062 (m) cc_final: 0.8820 (t) REVERT: D 96 ARG cc_start: 0.8031 (mtm180) cc_final: 0.7811 (mtm180) REVERT: D 229 GLN cc_start: 0.8627 (OUTLIER) cc_final: 0.7731 (mt0) REVERT: D 239 ARG cc_start: 0.7843 (mmm-85) cc_final: 0.7482 (mmm-85) REVERT: D 244 LYS cc_start: 0.8115 (ttpt) cc_final: 0.7790 (ttmm) REVERT: F 2 GLN cc_start: 0.8503 (pm20) cc_final: 0.8181 (pm20) REVERT: F 108 LYS cc_start: 0.8127 (tppt) cc_final: 0.7919 (mmmm) REVERT: F 135 ARG cc_start: 0.7545 (OUTLIER) cc_final: 0.6466 (mpt-90) REVERT: F 163 ASN cc_start: 0.6716 (t0) cc_final: 0.6508 (t0) REVERT: F 189 GLU cc_start: 0.6655 (tp30) cc_final: 0.6423 (mm-30) REVERT: F 198 LYS cc_start: 0.8351 (mppt) cc_final: 0.8010 (mptt) REVERT: F 239 ARG cc_start: 0.7624 (mmt90) cc_final: 0.7230 (mmm-85) REVERT: Q 144 MET cc_start: 0.5625 (mmm) cc_final: 0.5345 (mmm) REVERT: Q 218 MET cc_start: 0.1870 (OUTLIER) cc_final: 0.1426 (ttm) REVERT: Q 308 LEU cc_start: 0.5004 (OUTLIER) cc_final: 0.4620 (pp) REVERT: Q 802 GLU cc_start: 0.8410 (tm-30) cc_final: 0.7812 (tm-30) REVERT: Q 865 GLN cc_start: 0.6784 (mm-40) cc_final: 0.6571 (mm-40) REVERT: Q 1002 LEU cc_start: 0.8578 (mm) cc_final: 0.8304 (mp) REVERT: Q 1075 TYR cc_start: 0.6454 (m-80) cc_final: 0.6107 (m-80) REVERT: Q 1122 SER cc_start: 0.7275 (OUTLIER) cc_final: 0.6965 (p) REVERT: M 2 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.8256 (tp-100) REVERT: M 31 GLN cc_start: 0.8242 (OUTLIER) cc_final: 0.7866 (mm110) REVERT: M 37 LYS cc_start: 0.8369 (pttt) cc_final: 0.8107 (pttt) REVERT: M 90 GLN cc_start: 0.8571 (tm-30) cc_final: 0.8105 (tm-30) REVERT: M 115 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8753 (tppp) REVERT: M 246 THR cc_start: 0.8464 (m) cc_final: 0.8212 (p) REVERT: M 247 GLU cc_start: 0.7611 (pp20) cc_final: 0.7401 (pp20) REVERT: M 299 GLU cc_start: 0.7481 (mm-30) cc_final: 0.7279 (mm-30) REVERT: O 32 LYS cc_start: 0.8162 (ptmm) cc_final: 0.7951 (ptmm) REVERT: O 49 VAL cc_start: 0.7023 (OUTLIER) cc_final: 0.6755 (m) REVERT: O 60 TYR cc_start: 0.7644 (p90) cc_final: 0.7261 (p90) REVERT: O 80 PHE cc_start: 0.7882 (p90) cc_final: 0.6875 (p90) REVERT: O 162 LEU cc_start: 0.7884 (OUTLIER) cc_final: 0.7634 (tm) REVERT: O 266 TRP cc_start: 0.6256 (OUTLIER) cc_final: 0.5771 (m-90) REVERT: O 374 TYR cc_start: 0.8452 (m-80) cc_final: 0.8189 (m-80) REVERT: O 416 SER cc_start: 0.8715 (m) cc_final: 0.8313 (p) REVERT: O 501 LYS cc_start: 0.8756 (mmtt) cc_final: 0.8368 (ttpt) REVERT: O 506 ASP cc_start: 0.8182 (t0) cc_final: 0.7969 (t0) REVERT: O 531 ASP cc_start: 0.8265 (t0) cc_final: 0.7938 (t0) REVERT: O 560 THR cc_start: 0.8649 (t) cc_final: 0.8425 (p) REVERT: O 606 LYS cc_start: 0.8870 (tppt) cc_final: 0.8506 (tppt) REVERT: O 609 LYS cc_start: 0.8827 (mttt) cc_final: 0.8376 (mttp) REVERT: O 652 LYS cc_start: 0.8808 (mttt) cc_final: 0.8460 (mmpt) REVERT: O 655 ILE cc_start: 0.8654 (mt) cc_final: 0.8451 (mt) REVERT: O 658 LYS cc_start: 0.9017 (mmtm) cc_final: 0.8806 (mmtm) REVERT: O 662 TYR cc_start: 0.8840 (m-80) cc_final: 0.8591 (m-80) REVERT: O 689 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.8363 (ttp-170) REVERT: O 691 ARG cc_start: 0.7519 (mtm180) cc_final: 0.7247 (mtm-85) REVERT: O 805 ASN cc_start: 0.7554 (m-40) cc_final: 0.7299 (m-40) REVERT: O 815 LEU cc_start: 0.8712 (mt) cc_final: 0.8482 (mp) REVERT: O 861 SER cc_start: 0.8340 (m) cc_final: 0.7942 (t) REVERT: P 47 ASP cc_start: 0.7402 (m-30) cc_final: 0.7159 (m-30) REVERT: P 84 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7197 (tm-30) REVERT: P 112 TYR cc_start: 0.8016 (m-10) cc_final: 0.7381 (m-80) REVERT: P 126 SER cc_start: 0.7847 (p) cc_final: 0.7316 (m) REVERT: P 188 ASN cc_start: 0.8994 (t0) cc_final: 0.8766 (t0) REVERT: P 246 THR cc_start: 0.8426 (t) cc_final: 0.8189 (p) REVERT: I 166 TYR cc_start: 0.8024 (m-10) cc_final: 0.7734 (m-10) REVERT: I 167 LYS cc_start: 0.7887 (OUTLIER) cc_final: 0.7562 (tptm) REVERT: I 346 ASP cc_start: 0.8304 (t70) cc_final: 0.7213 (m-30) REVERT: I 450 LYS cc_start: 0.7762 (pttm) cc_final: 0.7329 (pptt) REVERT: I 535 THR cc_start: 0.9065 (OUTLIER) cc_final: 0.8743 (p) REVERT: I 547 VAL cc_start: 0.6058 (OUTLIER) cc_final: 0.5567 (m) REVERT: I 549 GLN cc_start: 0.7257 (pm20) cc_final: 0.6674 (pm20) REVERT: I 676 LYS cc_start: 0.7924 (tmtt) cc_final: 0.7368 (mptm) REVERT: I 705 ARG cc_start: 0.7927 (ttp-110) cc_final: 0.7627 (ttp-110) REVERT: I 708 LYS cc_start: 0.8419 (mptm) cc_final: 0.7967 (mptm) REVERT: I 1232 ILE cc_start: 0.9056 (mm) cc_final: 0.8833 (mm) REVERT: I 1275 MET cc_start: 0.8164 (mmm) cc_final: 0.7875 (mmt) REVERT: I 1329 GLN cc_start: 0.7453 (mp-120) cc_final: 0.7199 (mp-120) REVERT: J 37 ASN cc_start: 0.7663 (t0) cc_final: 0.7274 (t0) REVERT: J 57 CYS cc_start: 0.8349 (t) cc_final: 0.7997 (p) REVERT: J 62 GLU cc_start: 0.8004 (mp0) cc_final: 0.7472 (mp0) REVERT: J 73 LYS cc_start: 0.8660 (tttt) cc_final: 0.8399 (tttm) REVERT: J 220 LYS cc_start: 0.8513 (mtmm) cc_final: 0.7800 (tptp) REVERT: J 300 ARG cc_start: 0.7931 (mmt180) cc_final: 0.7571 (mmt90) REVERT: J 304 ASN cc_start: 0.8362 (m110) cc_final: 0.8108 (m110) REVERT: J 351 ILE cc_start: 0.8852 (mt) cc_final: 0.8642 (mp) REVERT: J 373 ASP cc_start: 0.8569 (t0) cc_final: 0.8322 (t0) REVERT: J 388 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.7046 (mtm-85) REVERT: J 561 MET cc_start: 0.7668 (mmt) cc_final: 0.7177 (mtp) REVERT: J 568 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7989 (mp) REVERT: J 719 MET cc_start: 0.7730 (mmm) cc_final: 0.7362 (tpp) REVERT: J 722 GLU cc_start: 0.7500 (pp20) cc_final: 0.7113 (pp20) REVERT: J 729 ARG cc_start: 0.8217 (ttp-110) cc_final: 0.7788 (ttm110) REVERT: J 745 TYR cc_start: 0.8332 (OUTLIER) cc_final: 0.7790 (t80) REVERT: J 882 GLN cc_start: 0.7832 (mm110) cc_final: 0.7532 (mm-40) REVERT: J 1022 ASP cc_start: 0.8582 (t0) cc_final: 0.8094 (t0) REVERT: L 22 ARG cc_start: 0.7880 (mtm-85) cc_final: 0.7366 (mtm-85) REVERT: L 56 SER cc_start: 0.8995 (m) cc_final: 0.8763 (t) REVERT: L 89 ASP cc_start: 0.8253 (p0) cc_final: 0.7974 (p0) REVERT: L 229 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.7770 (mt0) REVERT: L 301 ASP cc_start: 0.8341 (OUTLIER) cc_final: 0.8067 (m-30) REVERT: L 327 LYS cc_start: 0.8515 (mptp) cc_final: 0.8258 (mptp) REVERT: N 84 TRP cc_start: 0.7696 (m100) cc_final: 0.7488 (m100) REVERT: N 196 ARG cc_start: 0.7648 (tpp-160) cc_final: 0.7440 (tpp-160) REVERT: N 198 LYS cc_start: 0.8119 (mppt) cc_final: 0.7783 (mptt) REVERT: N 299 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.8045 (tp30) REVERT: N 321 SER cc_start: 0.8425 (m) cc_final: 0.7846 (p) REVERT: U 373 MET cc_start: -0.1184 (mtt) cc_final: -0.1925 (mtt) REVERT: U 381 MET cc_start: 0.0228 (ttt) cc_final: -0.0055 (tpp) REVERT: U 532 MET cc_start: -0.2009 (tmm) cc_final: -0.2792 (ttm) REVERT: U 556 PHE cc_start: 0.0401 (m-80) cc_final: 0.0190 (m-80) REVERT: U 575 ILE cc_start: -0.1453 (OUTLIER) cc_final: -0.1709 (mp) REVERT: U 638 LEU cc_start: -0.3265 (OUTLIER) cc_final: -0.3595 (mt) REVERT: U 778 HIS cc_start: 0.5701 (t70) cc_final: 0.5364 (t70) REVERT: U 844 TYR cc_start: 0.7047 (m-10) cc_final: 0.6295 (m-10) REVERT: U 951 GLN cc_start: 0.5054 (OUTLIER) cc_final: 0.4667 (tp-100) REVERT: U 970 GLU cc_start: 0.7927 (tt0) cc_final: 0.7696 (tm-30) REVERT: U 971 ASP cc_start: 0.8087 (m-30) cc_final: 0.7674 (m-30) REVERT: U 1065 GLU cc_start: 0.6976 (pm20) cc_final: 0.6752 (pm20) REVERT: U 1101 LEU cc_start: 0.9102 (tp) cc_final: 0.8776 (pp) REVERT: U 1139 TYR cc_start: 0.6590 (m-80) cc_final: 0.5944 (m-10) REVERT: W 303 MET cc_start: -0.0666 (OUTLIER) cc_final: -0.1158 (ptt) REVERT: W 313 LYS cc_start: 0.6096 (ttpt) cc_final: 0.5714 (mptt) REVERT: W 404 VAL cc_start: 0.3736 (t) cc_final: 0.3493 (t) REVERT: W 445 LEU cc_start: 0.5350 (tp) cc_final: 0.4909 (tm) REVERT: W 446 PHE cc_start: 0.5374 (m-80) cc_final: 0.5138 (m-80) REVERT: W 465 MET cc_start: 0.0054 (OUTLIER) cc_final: -0.0369 (mmt) REVERT: W 467 MET cc_start: -0.3686 (OUTLIER) cc_final: -0.4269 (mpp) REVERT: W 528 MET cc_start: 0.6289 (mmp) cc_final: 0.5493 (mpt) REVERT: W 1094 MET cc_start: 0.1318 (mtp) cc_final: 0.1040 (mtp) REVERT: W 1487 MET cc_start: -0.0908 (ppp) cc_final: -0.1751 (mmp) REVERT: W 1513 GLU cc_start: 0.5631 (tt0) cc_final: 0.4994 (pm20) REVERT: W 1575 MET cc_start: 0.3325 (mtp) cc_final: 0.3067 (mtp) REVERT: S 95 PHE cc_start: 0.6215 (m-80) cc_final: 0.5275 (m-80) REVERT: S 460 MET cc_start: 0.7344 (mmm) cc_final: 0.6985 (mmm) REVERT: S 465 ASN cc_start: 0.6753 (t0) cc_final: 0.6443 (t0) REVERT: S 486 TYR cc_start: 0.3824 (OUTLIER) cc_final: 0.2397 (m-80) REVERT: S 614 ASN cc_start: 0.7344 (m-40) cc_final: 0.7105 (t0) REVERT: V 539 MET cc_start: 0.2149 (mtp) cc_final: 0.0030 (tmm) REVERT: V 540 ASN cc_start: 0.4809 (p0) cc_final: 0.4106 (m-40) REVERT: V 659 MET cc_start: 0.3975 (tpt) cc_final: 0.2642 (pmm) REVERT: V 919 LYS cc_start: 0.7532 (mmmm) cc_final: 0.7054 (mmmm) REVERT: V 956 ILE cc_start: 0.6813 (mt) cc_final: 0.6582 (mp) REVERT: V 971 ASP cc_start: 0.8202 (m-30) cc_final: 0.7527 (m-30) REVERT: V 1075 GLU cc_start: 0.6555 (tp30) cc_final: 0.5949 (mm-30) REVERT: V 1101 LEU cc_start: 0.8742 (tp) cc_final: 0.8255 (pp) REVERT: V 1115 MET cc_start: 0.6872 (mmp) cc_final: 0.6195 (mtm) REVERT: X 437 MET cc_start: -0.1898 (OUTLIER) cc_final: -0.3334 (ttm) REVERT: X 492 LEU cc_start: 0.4772 (OUTLIER) cc_final: 0.4307 (tp) REVERT: X 523 TYR cc_start: 0.4983 (t80) cc_final: 0.4754 (t80) REVERT: X 527 MET cc_start: 0.5712 (tpp) cc_final: 0.5080 (tpp) REVERT: X 528 MET cc_start: 0.4941 (ptp) cc_final: 0.4574 (pp-130) REVERT: X 557 MET cc_start: 0.2422 (ppp) cc_final: 0.1543 (ppp) REVERT: X 942 MET cc_start: -0.3297 (ptt) cc_final: -0.3907 (ttp) REVERT: X 1409 MET cc_start: 0.1260 (ttt) cc_final: 0.0929 (ttt) REVERT: X 1469 LEU cc_start: -0.2338 (OUTLIER) cc_final: -0.2897 (mt) REVERT: X 1471 ASN cc_start: -0.0605 (OUTLIER) cc_final: -0.0819 (m-40) REVERT: X 1575 MET cc_start: -0.1549 (mtp) cc_final: -0.1820 (mtp) REVERT: T 53 LYS cc_start: 0.5168 (mptt) cc_final: 0.4813 (mptt) REVERT: T 57 CYS cc_start: 0.3410 (m) cc_final: 0.2770 (m) REVERT: T 220 GLU cc_start: 0.0630 (mp0) cc_final: -0.0133 (mm-30) REVERT: T 269 TYR cc_start: 0.3105 (m-80) cc_final: 0.2674 (m-80) outliers start: 522 outliers final: 262 residues processed: 2119 average time/residue: 1.5813 time to fit residues: 4712.6685 Evaluate side-chains 2098 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1778 time to evaluate : 8.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 126 HIS Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain C residue 389 ASN Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 838 ASP Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 136 LEU Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 57 CYS Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 162 LEU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 250 ASN Chi-restraints excluded: chain G residue 251 ASP Chi-restraints excluded: chain G residue 266 TRP Chi-restraints excluded: chain G residue 288 THR Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 372 PHE Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 417 ASN Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 776 SER Chi-restraints excluded: chain G residue 873 LYS Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 952 ARG Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 205 ASP Chi-restraints excluded: chain H residue 238 ASN Chi-restraints excluded: chain H residue 247 LEU Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 377 TRP Chi-restraints excluded: chain A residue 384 ILE Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain A residue 549 GLN Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 884 LEU Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 159 THR Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 635 LEU Chi-restraints excluded: chain B residue 648 ASP Chi-restraints excluded: chain B residue 713 ARG Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 772 ASP Chi-restraints excluded: chain B residue 783 GLU Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain B residue 1035 GLN Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 166 GLN Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 180 ASN Chi-restraints excluded: chain Q residue 218 MET Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 430 LEU Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 994 MET Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1054 THR Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain M residue 2 GLN Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 115 LYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 192 ILE Chi-restraints excluded: chain M residue 214 LEU Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 162 LEU Chi-restraints excluded: chain O residue 165 MET Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 266 TRP Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 312 VAL Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 517 LEU Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 608 ILE Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 689 ARG Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain I residue 167 LYS Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 HIS Chi-restraints excluded: chain I residue 384 ILE Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 535 THR Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 547 VAL Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1233 MET Chi-restraints excluded: chain I residue 1247 GLU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 165 MET Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 388 ARG Chi-restraints excluded: chain J residue 566 LEU Chi-restraints excluded: chain J residue 568 LEU Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 738 ASN Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 768 THR Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 888 ILE Chi-restraints excluded: chain J residue 972 THR Chi-restraints excluded: chain J residue 1019 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 102 CYS Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 212 LYS Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 293 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 61 ILE Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 185 VAL Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain N residue 299 GLU Chi-restraints excluded: chain N residue 346 THR Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 530 MET Chi-restraints excluded: chain U residue 575 ILE Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 951 GLN Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 303 MET Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 369 ASP Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 1459 VAL Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 100 GLU Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 491 MET Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 861 ASP Chi-restraints excluded: chain V residue 1106 LEU Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 437 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1094 MET Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain X residue 1469 LEU Chi-restraints excluded: chain X residue 1471 ASN Chi-restraints excluded: chain X residue 1517 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 329 LEU Chi-restraints excluded: chain T residue 343 VAL Chi-restraints excluded: chain T residue 458 LYS Chi-restraints excluded: chain T residue 491 MET Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 395 optimal weight: 2.9990 chunk 1058 optimal weight: 9.9990 chunk 232 optimal weight: 8.9990 chunk 690 optimal weight: 1.9990 chunk 290 optimal weight: 0.7980 chunk 1176 optimal weight: 0.9990 chunk 976 optimal weight: 20.0000 chunk 544 optimal weight: 0.9990 chunk 97 optimal weight: 0.9980 chunk 389 optimal weight: 0.6980 chunk 617 optimal weight: 6.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 289 GLN G 172 HIS ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 153 ASN B 417 ASN B 539 ASN D 163 ASN F 195 GLN F 293 GLN F 337 ASN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 715 GLN ** O 801 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1327 ASN J 350 ASN J 539 ASN J 883 ASN L 163 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 293 GLN U 24 GLN W 217 ASN W 387 ASN ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 746 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 350 ASN T 323 ASN ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7114 moved from start: 0.4228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 101246 Z= 0.212 Angle : 0.593 14.710 137076 Z= 0.299 Chirality : 0.044 0.295 15058 Planarity : 0.004 0.151 17372 Dihedral : 4.506 47.868 13202 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 3.85 % Allowed : 20.53 % Favored : 75.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.08), residues: 11958 helix: 0.83 (0.09), residues: 3342 sheet: -0.38 (0.09), residues: 3068 loop : -0.97 (0.08), residues: 5548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP G 712 HIS 0.007 0.001 HIS P 43 PHE 0.031 0.002 PHE P 173 TYR 0.022 0.001 TYR M 228 ARG 0.010 0.001 ARG L 177 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2248 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 1821 time to evaluate : 8.540 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: C 309 TRP cc_start: 0.7294 (OUTLIER) cc_final: 0.7018 (p-90) REVERT: C 389 ASN cc_start: 0.7976 (m-40) cc_final: 0.6847 (p0) REVERT: C 788 LYS cc_start: 0.8926 (pttt) cc_final: 0.8649 (pttm) REVERT: C 793 GLU cc_start: 0.8608 (mt-10) cc_final: 0.8320 (mt-10) REVERT: C 802 GLU cc_start: 0.8422 (tm-30) cc_final: 0.7832 (tm-30) REVERT: C 883 ARG cc_start: 0.6408 (mmm160) cc_final: 0.6162 (mmm160) REVERT: C 1075 TYR cc_start: 0.6481 (m-80) cc_final: 0.6230 (m-80) REVERT: E 2 GLN cc_start: 0.8282 (pt0) cc_final: 0.7939 (pm20) REVERT: E 5 ASP cc_start: 0.8427 (p0) cc_final: 0.8104 (p0) REVERT: E 10 ASP cc_start: 0.7745 (t0) cc_final: 0.7386 (t0) REVERT: E 37 LYS cc_start: 0.8346 (pttt) cc_final: 0.8024 (ptmm) REVERT: E 44 ASN cc_start: 0.8392 (t0) cc_final: 0.7976 (m-40) REVERT: E 45 TRP cc_start: 0.7353 (m100) cc_final: 0.6967 (m100) REVERT: E 168 ASP cc_start: 0.8006 (OUTLIER) cc_final: 0.7588 (t70) REVERT: E 246 THR cc_start: 0.8463 (m) cc_final: 0.8102 (p) REVERT: E 296 LEU cc_start: 0.8823 (tm) cc_final: 0.8361 (tt) REVERT: E 307 VAL cc_start: 0.8275 (t) cc_final: 0.8067 (m) REVERT: E 339 PHE cc_start: 0.7279 (OUTLIER) cc_final: 0.5860 (m-80) REVERT: G 72 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6436 (pt0) REVERT: G 180 ASP cc_start: 0.8296 (t0) cc_final: 0.7673 (p0) REVERT: G 197 TYR cc_start: 0.8223 (OUTLIER) cc_final: 0.7692 (t80) REVERT: G 228 ARG cc_start: 0.7671 (mmm160) cc_final: 0.7193 (mmp80) REVERT: G 233 ILE cc_start: 0.7485 (OUTLIER) cc_final: 0.6651 (mp) REVERT: G 378 SER cc_start: 0.7821 (p) cc_final: 0.7495 (t) REVERT: G 379 ASN cc_start: 0.8809 (t0) cc_final: 0.8559 (t0) REVERT: G 387 MET cc_start: 0.7110 (ttt) cc_final: 0.6822 (ttt) REVERT: G 393 ILE cc_start: 0.8406 (OUTLIER) cc_final: 0.7912 (mp) REVERT: G 416 SER cc_start: 0.8716 (m) cc_final: 0.8167 (p) REVERT: G 501 LYS cc_start: 0.8712 (mmtt) cc_final: 0.8414 (mmpt) REVERT: G 531 ASP cc_start: 0.8326 (t0) cc_final: 0.7956 (t0) REVERT: G 547 ARG cc_start: 0.8316 (mmm160) cc_final: 0.8097 (mmm160) REVERT: G 551 ILE cc_start: 0.8732 (OUTLIER) cc_final: 0.8500 (mp) REVERT: G 606 LYS cc_start: 0.8607 (tppt) cc_final: 0.8338 (tppt) REVERT: G 607 ILE cc_start: 0.8659 (mm) cc_final: 0.8349 (mm) REVERT: G 609 LYS cc_start: 0.8527 (mttt) cc_final: 0.8095 (tptp) REVERT: G 652 LYS cc_start: 0.8860 (mttt) cc_final: 0.8391 (mmpt) REVERT: G 655 ILE cc_start: 0.8581 (mt) cc_final: 0.8298 (mt) REVERT: G 658 LYS cc_start: 0.8938 (mmtm) cc_final: 0.8718 (mmtm) REVERT: G 729 ARG cc_start: 0.7736 (mmt90) cc_final: 0.7388 (mmt90) REVERT: G 861 SER cc_start: 0.8417 (m) cc_final: 0.8044 (t) REVERT: H 34 LYS cc_start: 0.7001 (mmtp) cc_final: 0.6624 (mmtm) REVERT: H 39 GLU cc_start: 0.8208 (pt0) cc_final: 0.7934 (pm20) REVERT: H 46 ILE cc_start: 0.8554 (OUTLIER) cc_final: 0.7854 (tt) REVERT: H 47 ASP cc_start: 0.7758 (m-30) cc_final: 0.7551 (m-30) REVERT: H 84 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7103 (tm-30) REVERT: H 112 TYR cc_start: 0.7965 (m-10) cc_final: 0.7441 (m-80) REVERT: H 129 GLU cc_start: 0.7296 (mp0) cc_final: 0.7046 (mp0) REVERT: H 238 ASN cc_start: 0.7350 (OUTLIER) cc_final: 0.7149 (m-40) REVERT: H 282 LYS cc_start: 0.8234 (tttt) cc_final: 0.7989 (ttpt) REVERT: A 166 TYR cc_start: 0.7941 (m-10) cc_final: 0.7646 (m-10) REVERT: A 168 PHE cc_start: 0.6578 (p90) cc_final: 0.6122 (p90) REVERT: A 349 TYR cc_start: 0.7924 (m-80) cc_final: 0.7555 (m-80) REVERT: A 450 LYS cc_start: 0.7752 (OUTLIER) cc_final: 0.7269 (pptt) REVERT: A 542 ASN cc_start: 0.7491 (t0) cc_final: 0.7008 (t0) REVERT: A 547 VAL cc_start: 0.6728 (OUTLIER) cc_final: 0.6479 (m) REVERT: A 677 ILE cc_start: 0.8472 (mm) cc_final: 0.8183 (tt) REVERT: A 705 ARG cc_start: 0.7898 (ttp-110) cc_final: 0.7581 (ttp-110) REVERT: A 885 LYS cc_start: 0.7961 (tttm) cc_final: 0.7688 (pptt) REVERT: A 1243 ARG cc_start: 0.8733 (mmm-85) cc_final: 0.8476 (mmt-90) REVERT: A 1275 MET cc_start: 0.8232 (tpp) cc_final: 0.7996 (mmm) REVERT: A 1327 ASN cc_start: 0.8461 (t0) cc_final: 0.8069 (t0) REVERT: B 27 GLU cc_start: 0.7648 (pt0) cc_final: 0.7344 (pt0) REVERT: B 37 ASN cc_start: 0.7746 (t0) cc_final: 0.7450 (t0) REVERT: B 50 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8071 (mtmt) REVERT: B 57 CYS cc_start: 0.8411 (t) cc_final: 0.8095 (p) REVERT: B 62 GLU cc_start: 0.8010 (mp0) cc_final: 0.7564 (mp0) REVERT: B 67 MET cc_start: 0.8023 (OUTLIER) cc_final: 0.7397 (ttp) REVERT: B 73 LYS cc_start: 0.8558 (tttt) cc_final: 0.8230 (tttp) REVERT: B 78 ARG cc_start: 0.8472 (mtp180) cc_final: 0.8214 (mtp180) REVERT: B 154 SER cc_start: 0.8613 (t) cc_final: 0.8387 (t) REVERT: B 205 SER cc_start: 0.8350 (OUTLIER) cc_final: 0.8114 (m) REVERT: B 220 LYS cc_start: 0.8402 (mtmm) cc_final: 0.7717 (tptm) REVERT: B 561 MET cc_start: 0.7875 (OUTLIER) cc_final: 0.7656 (ttp) REVERT: B 565 ASP cc_start: 0.8093 (t0) cc_final: 0.7794 (t0) REVERT: B 649 TYR cc_start: 0.7069 (m-10) cc_final: 0.6770 (m-10) REVERT: B 652 LYS cc_start: 0.9007 (mmmm) cc_final: 0.8600 (mmmm) REVERT: B 691 ARG cc_start: 0.8157 (mtt180) cc_final: 0.7940 (mpt-90) REVERT: B 719 MET cc_start: 0.7946 (tpp) cc_final: 0.7356 (tpp) REVERT: B 745 TYR cc_start: 0.8234 (OUTLIER) cc_final: 0.7631 (t80) REVERT: B 872 ILE cc_start: 0.8260 (OUTLIER) cc_final: 0.8011 (pp) REVERT: B 997 LYS cc_start: 0.8258 (OUTLIER) cc_final: 0.7797 (tmmt) REVERT: B 1022 ASP cc_start: 0.8572 (t0) cc_final: 0.8105 (t0) REVERT: D 22 ARG cc_start: 0.7963 (OUTLIER) cc_final: 0.7624 (mtm-85) REVERT: D 24 VAL cc_start: 0.8806 (OUTLIER) cc_final: 0.8503 (t) REVERT: D 56 SER cc_start: 0.9071 (m) cc_final: 0.8810 (t) REVERT: D 96 ARG cc_start: 0.8012 (mtm180) cc_final: 0.7758 (mtm180) REVERT: D 229 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.7724 (mt0) REVERT: D 239 ARG cc_start: 0.7731 (mmm-85) cc_final: 0.7341 (mmm-85) REVERT: D 244 LYS cc_start: 0.8114 (ttpt) cc_final: 0.7789 (ttmm) REVERT: D 340 LYS cc_start: 0.8146 (mmtt) cc_final: 0.7869 (mmtt) REVERT: F 2 GLN cc_start: 0.8482 (pm20) cc_final: 0.8275 (pm20) REVERT: F 108 LYS cc_start: 0.8079 (tppt) cc_final: 0.7859 (mmmm) REVERT: F 135 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.6408 (mpt-90) REVERT: F 163 ASN cc_start: 0.6783 (t0) cc_final: 0.6574 (t0) REVERT: F 189 GLU cc_start: 0.6648 (tp30) cc_final: 0.6402 (mm-30) REVERT: F 198 LYS cc_start: 0.8431 (mppt) cc_final: 0.8062 (mptt) REVERT: F 239 ARG cc_start: 0.7566 (mmt90) cc_final: 0.7243 (mmm-85) REVERT: Q 144 MET cc_start: 0.5579 (mmm) cc_final: 0.5311 (mmm) REVERT: Q 218 MET cc_start: 0.1889 (OUTLIER) cc_final: 0.1268 (ttm) REVERT: Q 308 LEU cc_start: 0.5084 (OUTLIER) cc_final: 0.4737 (pp) REVERT: Q 460 LEU cc_start: 0.0326 (OUTLIER) cc_final: -0.0796 (mp) REVERT: Q 802 GLU cc_start: 0.8375 (tm-30) cc_final: 0.7768 (tm-30) REVERT: Q 1018 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.7253 (mm) REVERT: Q 1075 TYR cc_start: 0.6431 (m-80) cc_final: 0.6076 (m-80) REVERT: M 37 LYS cc_start: 0.8317 (pttt) cc_final: 0.8071 (pttt) REVERT: M 90 GLN cc_start: 0.8534 (tm-30) cc_final: 0.8112 (tm-30) REVERT: M 115 LYS cc_start: 0.8878 (OUTLIER) cc_final: 0.8675 (tppp) REVERT: M 153 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7879 (mm-30) REVERT: M 246 THR cc_start: 0.8440 (m) cc_final: 0.8229 (p) REVERT: M 247 GLU cc_start: 0.7559 (pp20) cc_final: 0.7271 (pp20) REVERT: M 299 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7180 (mm-30) REVERT: O 32 LYS cc_start: 0.8113 (ptmm) cc_final: 0.7818 (ptmm) REVERT: O 59 ASP cc_start: 0.7806 (t70) cc_final: 0.6876 (p0) REVERT: O 60 TYR cc_start: 0.7656 (p90) cc_final: 0.6641 (p90) REVERT: O 64 GLU cc_start: 0.7733 (pt0) cc_final: 0.7448 (pt0) REVERT: O 80 PHE cc_start: 0.7769 (p90) cc_final: 0.6812 (p90) REVERT: O 165 MET cc_start: 0.7489 (ttm) cc_final: 0.6980 (tmm) REVERT: O 374 TYR cc_start: 0.8402 (m-80) cc_final: 0.8079 (m-80) REVERT: O 379 ASN cc_start: 0.8734 (t0) cc_final: 0.8517 (t0) REVERT: O 416 SER cc_start: 0.8793 (m) cc_final: 0.8328 (p) REVERT: O 501 LYS cc_start: 0.8717 (mmtt) cc_final: 0.8344 (ttpt) REVERT: O 506 ASP cc_start: 0.8121 (t0) cc_final: 0.7917 (t0) REVERT: O 531 ASP cc_start: 0.8226 (t0) cc_final: 0.7871 (t0) REVERT: O 551 ILE cc_start: 0.8904 (OUTLIER) cc_final: 0.8613 (mp) REVERT: O 606 LYS cc_start: 0.8841 (tppt) cc_final: 0.8462 (tppt) REVERT: O 609 LYS cc_start: 0.8810 (mttt) cc_final: 0.8353 (mttp) REVERT: O 644 LEU cc_start: 0.5797 (OUTLIER) cc_final: 0.5228 (pp) REVERT: O 652 LYS cc_start: 0.8808 (mttt) cc_final: 0.8364 (mmpt) REVERT: O 655 ILE cc_start: 0.8682 (mt) cc_final: 0.8421 (mt) REVERT: O 656 ILE cc_start: 0.8901 (mt) cc_final: 0.8689 (mt) REVERT: O 658 LYS cc_start: 0.9011 (mmtm) cc_final: 0.8766 (mmtm) REVERT: O 662 TYR cc_start: 0.8846 (m-80) cc_final: 0.8272 (m-80) REVERT: O 805 ASN cc_start: 0.7481 (m-40) cc_final: 0.7260 (m-40) REVERT: O 861 SER cc_start: 0.8326 (m) cc_final: 0.7930 (t) REVERT: P 47 ASP cc_start: 0.7282 (m-30) cc_final: 0.7036 (m-30) REVERT: P 84 GLU cc_start: 0.7742 (tm-30) cc_final: 0.7187 (tm-30) REVERT: P 112 TYR cc_start: 0.7957 (m-10) cc_final: 0.7403 (m-80) REVERT: P 126 SER cc_start: 0.7833 (p) cc_final: 0.7475 (m) REVERT: P 188 ASN cc_start: 0.8976 (t0) cc_final: 0.8748 (t0) REVERT: P 246 THR cc_start: 0.8406 (t) cc_final: 0.8183 (p) REVERT: P 253 PHE cc_start: 0.7885 (m-80) cc_final: 0.7320 (m-80) REVERT: I 166 TYR cc_start: 0.7977 (m-10) cc_final: 0.7698 (m-10) REVERT: I 268 MET cc_start: 0.6295 (ttp) cc_final: 0.5858 (ttp) REVERT: I 346 ASP cc_start: 0.8329 (t70) cc_final: 0.7287 (m-30) REVERT: I 450 LYS cc_start: 0.7700 (pttm) cc_final: 0.7283 (pptt) REVERT: I 549 GLN cc_start: 0.7201 (pm20) cc_final: 0.6760 (pm20) REVERT: I 676 LYS cc_start: 0.7869 (tmtt) cc_final: 0.7349 (mptm) REVERT: I 705 ARG cc_start: 0.7937 (ttp-110) cc_final: 0.7615 (ttp-110) REVERT: I 708 LYS cc_start: 0.8349 (mptm) cc_final: 0.7868 (mptm) REVERT: I 843 LYS cc_start: 0.8683 (mmtm) cc_final: 0.8480 (mmmm) REVERT: J 27 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7473 (tt0) REVERT: J 37 ASN cc_start: 0.7655 (t0) cc_final: 0.7278 (t0) REVERT: J 57 CYS cc_start: 0.8344 (t) cc_final: 0.8047 (p) REVERT: J 62 GLU cc_start: 0.8007 (mp0) cc_final: 0.7477 (mp0) REVERT: J 73 LYS cc_start: 0.8626 (tttt) cc_final: 0.8364 (tttm) REVERT: J 220 LYS cc_start: 0.8503 (mtmm) cc_final: 0.7831 (tptp) REVERT: J 300 ARG cc_start: 0.7909 (mmt180) cc_final: 0.7551 (mmt90) REVERT: J 304 ASN cc_start: 0.8375 (m110) cc_final: 0.8095 (m110) REVERT: J 373 ASP cc_start: 0.8539 (t0) cc_final: 0.8308 (t0) REVERT: J 568 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7914 (mp) REVERT: J 719 MET cc_start: 0.7616 (mmm) cc_final: 0.7353 (tpp) REVERT: J 722 GLU cc_start: 0.7443 (pp20) cc_final: 0.7200 (pp20) REVERT: J 882 GLN cc_start: 0.7817 (mm110) cc_final: 0.7525 (mm-40) REVERT: J 1022 ASP cc_start: 0.8575 (t0) cc_final: 0.8134 (t0) REVERT: L 22 ARG cc_start: 0.7857 (mtm-85) cc_final: 0.7353 (mtm-85) REVERT: L 56 SER cc_start: 0.9000 (m) cc_final: 0.8781 (t) REVERT: L 229 GLN cc_start: 0.8518 (OUTLIER) cc_final: 0.7771 (mt0) REVERT: L 327 LYS cc_start: 0.8425 (mptp) cc_final: 0.8145 (mtpt) REVERT: N 198 LYS cc_start: 0.8139 (mppt) cc_final: 0.7797 (mptt) REVERT: N 321 SER cc_start: 0.8323 (m) cc_final: 0.7706 (p) REVERT: U 373 MET cc_start: -0.1214 (mtt) cc_final: -0.1942 (mtt) REVERT: U 381 MET cc_start: 0.0190 (ttt) cc_final: -0.0027 (tpp) REVERT: U 421 GLU cc_start: 0.7692 (tm-30) cc_final: 0.6599 (pm20) REVERT: U 532 MET cc_start: -0.2188 (tmm) cc_final: -0.2649 (ttp) REVERT: U 556 PHE cc_start: 0.0270 (m-80) cc_final: 0.0068 (m-80) REVERT: U 638 LEU cc_start: -0.3301 (OUTLIER) cc_final: -0.3639 (mt) REVERT: U 778 HIS cc_start: 0.5636 (t70) cc_final: 0.5292 (t70) REVERT: U 844 TYR cc_start: 0.6979 (m-10) cc_final: 0.6502 (m-10) REVERT: U 970 GLU cc_start: 0.7917 (tt0) cc_final: 0.7633 (tm-30) REVERT: U 1065 GLU cc_start: 0.6943 (pm20) cc_final: 0.6646 (pm20) REVERT: U 1066 MET cc_start: 0.7770 (ppp) cc_final: 0.7503 (ppp) REVERT: U 1067 GLN cc_start: 0.8150 (tp-100) cc_final: 0.7863 (mm110) REVERT: U 1075 GLU cc_start: 0.6224 (tp30) cc_final: 0.5523 (tp30) REVERT: U 1101 LEU cc_start: 0.9103 (tp) cc_final: 0.8782 (pp) REVERT: U 1116 GLU cc_start: 0.7872 (mp0) cc_final: 0.7648 (pm20) REVERT: U 1124 ILE cc_start: 0.7415 (OUTLIER) cc_final: 0.7151 (mm) REVERT: W 313 LYS cc_start: 0.6109 (ttpt) cc_final: 0.5827 (mttt) REVERT: W 445 LEU cc_start: 0.5370 (tp) cc_final: 0.4891 (tm) REVERT: W 446 PHE cc_start: 0.5395 (m-80) cc_final: 0.5157 (m-80) REVERT: W 465 MET cc_start: 0.0112 (OUTLIER) cc_final: -0.0324 (mmt) REVERT: W 467 MET cc_start: -0.3758 (OUTLIER) cc_final: -0.4381 (mpp) REVERT: W 528 MET cc_start: 0.6278 (mmp) cc_final: 0.5461 (mpt) REVERT: W 1094 MET cc_start: 0.1263 (mtp) cc_final: 0.0982 (mtp) REVERT: W 1487 MET cc_start: -0.0977 (ppp) cc_final: -0.1751 (mmp) REVERT: W 1575 MET cc_start: 0.3338 (mtp) cc_final: 0.3081 (mtp) REVERT: S 95 PHE cc_start: 0.6228 (m-80) cc_final: 0.5259 (m-80) REVERT: S 330 MET cc_start: 0.3717 (OUTLIER) cc_final: 0.2718 (pmm) REVERT: S 460 MET cc_start: 0.7327 (mmm) cc_final: 0.6984 (mmm) REVERT: S 465 ASN cc_start: 0.6854 (t0) cc_final: 0.6554 (t0) REVERT: S 475 PHE cc_start: 0.7288 (OUTLIER) cc_final: 0.7068 (m-10) REVERT: S 486 TYR cc_start: 0.3887 (OUTLIER) cc_final: 0.2646 (m-80) REVERT: V 539 MET cc_start: 0.2117 (mtp) cc_final: 0.0016 (tmm) REVERT: V 540 ASN cc_start: 0.4745 (p0) cc_final: 0.4077 (m-40) REVERT: V 588 ARG cc_start: 0.4115 (tmt-80) cc_final: 0.3886 (ptm160) REVERT: V 659 MET cc_start: 0.3982 (tpt) cc_final: 0.2783 (pmm) REVERT: V 919 LYS cc_start: 0.7531 (mmmm) cc_final: 0.7039 (mmmm) REVERT: V 956 ILE cc_start: 0.6811 (mt) cc_final: 0.6252 (mp) REVERT: V 971 ASP cc_start: 0.8184 (m-30) cc_final: 0.7507 (m-30) REVERT: V 1075 GLU cc_start: 0.6519 (tp30) cc_final: 0.6142 (mm-30) REVERT: X 401 PHE cc_start: 0.1389 (m-10) cc_final: 0.1183 (m-10) REVERT: X 437 MET cc_start: -0.2000 (OUTLIER) cc_final: -0.3287 (ttm) REVERT: X 492 LEU cc_start: 0.4741 (OUTLIER) cc_final: 0.4245 (tp) REVERT: X 527 MET cc_start: 0.5664 (tpp) cc_final: 0.5068 (tpp) REVERT: X 528 MET cc_start: 0.4954 (ptp) cc_final: 0.4566 (pp-130) REVERT: X 942 MET cc_start: -0.3360 (ptt) cc_final: -0.4281 (ttp) REVERT: X 1409 MET cc_start: 0.1259 (ttt) cc_final: 0.0912 (ttt) REVERT: X 1487 MET cc_start: -0.1738 (pmm) cc_final: -0.2871 (ptp) REVERT: X 1575 MET cc_start: -0.1544 (mtp) cc_final: -0.1815 (mtp) REVERT: T 57 CYS cc_start: 0.3348 (m) cc_final: 0.2656 (m) REVERT: T 220 GLU cc_start: 0.0534 (mp0) cc_final: -0.0208 (mm-30) outliers start: 427 outliers final: 228 residues processed: 2039 average time/residue: 1.6589 time to fit residues: 4758.6870 Evaluate side-chains 2017 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1748 time to evaluate : 8.309 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 126 HIS Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 838 ASP Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 266 TRP Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 372 PHE Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 417 ASN Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 561 MET Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 75 TYR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 238 ASN Chi-restraints excluded: chain H residue 278 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain A residue 663 LEU Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1229 PHE Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1308 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 67 MET Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 561 MET Chi-restraints excluded: chain B residue 644 LEU Chi-restraints excluded: chain B residue 713 ARG Chi-restraints excluded: chain B residue 730 VAL Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 972 THR Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain B residue 1035 GLN Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 44 ASN Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 218 MET Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 273 TYR Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 362 ASP Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 460 LEU Chi-restraints excluded: chain Q residue 504 MET Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1060 TYR Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 115 LYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 214 LEU Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 197 TYR Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 417 ASN Chi-restraints excluded: chain O residue 516 SER Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 551 ILE Chi-restraints excluded: chain O residue 608 ILE Chi-restraints excluded: chain O residue 644 LEU Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 764 ASP Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 HIS Chi-restraints excluded: chain I residue 384 ILE Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 568 LEU Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 738 ASN Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 757 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 968 VAL Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 291 ASN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 530 MET Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 1124 ILE Chi-restraints excluded: chain U residue 1128 ASP Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 311 ILE Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 369 ASP Chi-restraints excluded: chain W residue 387 ASN Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 1459 VAL Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 348 ASN Chi-restraints excluded: chain S residue 475 PHE Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 861 ASP Chi-restraints excluded: chain V residue 1106 LEU Chi-restraints excluded: chain V residue 1113 VAL Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 437 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1094 MET Chi-restraints excluded: chain X residue 1430 VAL Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain X residue 1517 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 239 VAL Chi-restraints excluded: chain T residue 329 LEU Chi-restraints excluded: chain T residue 458 LYS Chi-restraints excluded: chain T residue 591 VAL Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 1134 optimal weight: 30.0000 chunk 132 optimal weight: 4.9990 chunk 670 optimal weight: 0.5980 chunk 859 optimal weight: 7.9990 chunk 665 optimal weight: 0.9980 chunk 990 optimal weight: 10.0000 chunk 656 optimal weight: 4.9990 chunk 1172 optimal weight: 0.8980 chunk 733 optimal weight: 0.9990 chunk 714 optimal weight: 3.9990 chunk 541 optimal weight: 4.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 13 HIS ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 289 GLN G 172 HIS ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 417 ASN B 539 ASN D 163 ASN D 303 HIS F 120 HIS F 293 GLN F 337 ASN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 90 ASN ** Q 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 865 GLN ** M 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 801 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1320 GLN I1327 ASN J 350 ASN J 539 ASN L 163 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 163 ASN N 293 GLN W 217 ASN W 387 ASN ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 350 ASN X1471 ASN ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7144 moved from start: 0.4474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 101246 Z= 0.285 Angle : 0.631 15.371 137076 Z= 0.319 Chirality : 0.046 0.275 15058 Planarity : 0.004 0.067 17372 Dihedral : 4.599 51.212 13202 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 15.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 4.29 % Allowed : 20.99 % Favored : 74.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.08), residues: 11958 helix: 0.78 (0.09), residues: 3336 sheet: -0.50 (0.09), residues: 3116 loop : -0.99 (0.08), residues: 5506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP P 258 HIS 0.012 0.001 HIS Q 113 PHE 0.056 0.002 PHE U 429 TYR 0.024 0.002 TYR M 228 ARG 0.011 0.001 ARG L 177 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2283 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 1808 time to evaluate : 8.370 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: C 309 TRP cc_start: 0.7343 (OUTLIER) cc_final: 0.7055 (p-90) REVERT: C 389 ASN cc_start: 0.7935 (OUTLIER) cc_final: 0.6768 (p0) REVERT: C 390 PHE cc_start: 0.7514 (t80) cc_final: 0.7305 (t80) REVERT: C 788 LYS cc_start: 0.8929 (pttt) cc_final: 0.8666 (pttm) REVERT: C 793 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8342 (mt-10) REVERT: C 802 GLU cc_start: 0.8445 (tm-30) cc_final: 0.7825 (tm-30) REVERT: C 883 ARG cc_start: 0.6399 (mmm160) cc_final: 0.6183 (mmm160) REVERT: C 1025 LYS cc_start: 0.7983 (OUTLIER) cc_final: 0.7660 (mtmm) REVERT: C 1057 ARG cc_start: 0.8176 (mmm-85) cc_final: 0.7961 (mmm-85) REVERT: C 1075 TYR cc_start: 0.6517 (m-80) cc_final: 0.6262 (m-80) REVERT: E 2 GLN cc_start: 0.8249 (pt0) cc_final: 0.7939 (pm20) REVERT: E 10 ASP cc_start: 0.7849 (t0) cc_final: 0.7482 (t0) REVERT: E 37 LYS cc_start: 0.8352 (pttt) cc_final: 0.8036 (ptmm) REVERT: E 44 ASN cc_start: 0.8403 (t0) cc_final: 0.7971 (m-40) REVERT: E 45 TRP cc_start: 0.7376 (m100) cc_final: 0.6946 (m100) REVERT: E 168 ASP cc_start: 0.8018 (OUTLIER) cc_final: 0.7587 (t70) REVERT: E 189 GLU cc_start: 0.6723 (mm-30) cc_final: 0.6428 (tp30) REVERT: E 246 THR cc_start: 0.8480 (OUTLIER) cc_final: 0.8115 (p) REVERT: E 339 PHE cc_start: 0.7326 (OUTLIER) cc_final: 0.6040 (m-80) REVERT: G 65 ILE cc_start: 0.8231 (OUTLIER) cc_final: 0.7914 (mm) REVERT: G 72 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6526 (pt0) REVERT: G 180 ASP cc_start: 0.8351 (t0) cc_final: 0.7518 (p0) REVERT: G 197 TYR cc_start: 0.8305 (OUTLIER) cc_final: 0.7808 (t80) REVERT: G 228 ARG cc_start: 0.7727 (mmm160) cc_final: 0.7213 (mmp80) REVERT: G 233 ILE cc_start: 0.7578 (OUTLIER) cc_final: 0.6780 (mp) REVERT: G 350 ASN cc_start: 0.7738 (OUTLIER) cc_final: 0.7501 (m-40) REVERT: G 378 SER cc_start: 0.7794 (p) cc_final: 0.7481 (t) REVERT: G 379 ASN cc_start: 0.8848 (t0) cc_final: 0.8605 (t0) REVERT: G 387 MET cc_start: 0.7177 (ttt) cc_final: 0.6892 (ttt) REVERT: G 393 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.7941 (mp) REVERT: G 416 SER cc_start: 0.8705 (m) cc_final: 0.8223 (p) REVERT: G 501 LYS cc_start: 0.8734 (mmtt) cc_final: 0.8422 (mmpt) REVERT: G 531 ASP cc_start: 0.8387 (t0) cc_final: 0.8001 (t0) REVERT: G 606 LYS cc_start: 0.8653 (tppt) cc_final: 0.8408 (tppt) REVERT: G 607 ILE cc_start: 0.8704 (mm) cc_final: 0.8380 (mm) REVERT: G 609 LYS cc_start: 0.8529 (mttt) cc_final: 0.8150 (tptp) REVERT: G 652 LYS cc_start: 0.8872 (mttt) cc_final: 0.8398 (mmpt) REVERT: G 655 ILE cc_start: 0.8622 (mt) cc_final: 0.8416 (mt) REVERT: G 677 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8427 (tppp) REVERT: G 780 GLU cc_start: 0.8043 (tm-30) cc_final: 0.7787 (pp20) REVERT: G 861 SER cc_start: 0.8431 (m) cc_final: 0.8070 (t) REVERT: G 886 GLN cc_start: 0.7382 (mm-40) cc_final: 0.7143 (mm110) REVERT: H 39 GLU cc_start: 0.8236 (pt0) cc_final: 0.8010 (pm20) REVERT: H 46 ILE cc_start: 0.8551 (OUTLIER) cc_final: 0.7887 (tt) REVERT: H 47 ASP cc_start: 0.7779 (m-30) cc_final: 0.7496 (m-30) REVERT: H 84 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7202 (tm-30) REVERT: H 112 TYR cc_start: 0.8074 (m-10) cc_final: 0.7455 (m-80) REVERT: H 129 GLU cc_start: 0.7364 (mp0) cc_final: 0.7046 (mp0) REVERT: H 186 LYS cc_start: 0.7434 (ttpt) cc_final: 0.7132 (ptpp) REVERT: H 245 LYS cc_start: 0.8117 (mtpt) cc_final: 0.7896 (mtpt) REVERT: H 282 LYS cc_start: 0.8266 (tttt) cc_final: 0.8031 (ttpt) REVERT: A 166 TYR cc_start: 0.7855 (m-10) cc_final: 0.7580 (m-10) REVERT: A 349 TYR cc_start: 0.7949 (m-80) cc_final: 0.7559 (m-80) REVERT: A 450 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7326 (pptt) REVERT: A 542 ASN cc_start: 0.7491 (t0) cc_final: 0.7016 (t0) REVERT: A 677 ILE cc_start: 0.8491 (mm) cc_final: 0.8240 (tt) REVERT: A 705 ARG cc_start: 0.7914 (ttp-110) cc_final: 0.7614 (ttp-110) REVERT: A 1243 ARG cc_start: 0.8748 (mmm-85) cc_final: 0.8499 (mmt-90) REVERT: A 1275 MET cc_start: 0.8238 (tpp) cc_final: 0.8023 (mmm) REVERT: A 1327 ASN cc_start: 0.8467 (t0) cc_final: 0.8154 (t0) REVERT: B 27 GLU cc_start: 0.7714 (pt0) cc_final: 0.7374 (pt0) REVERT: B 37 ASN cc_start: 0.7754 (t0) cc_final: 0.7447 (t0) REVERT: B 50 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.8067 (mtmt) REVERT: B 57 CYS cc_start: 0.8401 (t) cc_final: 0.8062 (p) REVERT: B 62 GLU cc_start: 0.8006 (mp0) cc_final: 0.7558 (mp0) REVERT: B 64 GLU cc_start: 0.7368 (pt0) cc_final: 0.6957 (pt0) REVERT: B 73 LYS cc_start: 0.8570 (tttt) cc_final: 0.8242 (tttp) REVERT: B 78 ARG cc_start: 0.8466 (mtp180) cc_final: 0.8159 (mtp180) REVERT: B 154 SER cc_start: 0.8647 (t) cc_final: 0.8426 (t) REVERT: B 205 SER cc_start: 0.8412 (OUTLIER) cc_final: 0.8183 (m) REVERT: B 220 LYS cc_start: 0.8409 (mtmm) cc_final: 0.7700 (tptm) REVERT: B 286 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8309 (mp) REVERT: B 351 ILE cc_start: 0.8841 (mt) cc_final: 0.8608 (mm) REVERT: B 561 MET cc_start: 0.7971 (OUTLIER) cc_final: 0.7675 (ttp) REVERT: B 565 ASP cc_start: 0.8124 (t0) cc_final: 0.7838 (t0) REVERT: B 652 LYS cc_start: 0.9019 (mmmm) cc_final: 0.8626 (mmmm) REVERT: B 657 MET cc_start: 0.8829 (mmm) cc_final: 0.8576 (mmm) REVERT: B 691 ARG cc_start: 0.8207 (mtt180) cc_final: 0.7903 (mpt-90) REVERT: B 719 MET cc_start: 0.8146 (tpp) cc_final: 0.7911 (tpp) REVERT: B 722 GLU cc_start: 0.7919 (pp20) cc_final: 0.7632 (pp20) REVERT: B 729 ARG cc_start: 0.8074 (ttm110) cc_final: 0.7721 (ttm110) REVERT: B 745 TYR cc_start: 0.8300 (OUTLIER) cc_final: 0.7640 (t80) REVERT: B 792 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8247 (mt) REVERT: B 872 ILE cc_start: 0.8257 (OUTLIER) cc_final: 0.8003 (pp) REVERT: B 997 LYS cc_start: 0.8274 (OUTLIER) cc_final: 0.7800 (tmmt) REVERT: B 1022 ASP cc_start: 0.8582 (t0) cc_final: 0.8102 (t0) REVERT: D 22 ARG cc_start: 0.7993 (OUTLIER) cc_final: 0.7669 (mtm-85) REVERT: D 56 SER cc_start: 0.9064 (m) cc_final: 0.8818 (t) REVERT: D 96 ARG cc_start: 0.8023 (mtm180) cc_final: 0.7807 (mtm180) REVERT: D 229 GLN cc_start: 0.8611 (OUTLIER) cc_final: 0.7778 (mt0) REVERT: D 239 ARG cc_start: 0.7776 (mmm-85) cc_final: 0.7393 (mmm-85) REVERT: D 244 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7787 (ttmm) REVERT: D 306 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7694 (mt-10) REVERT: D 327 LYS cc_start: 0.8454 (mtpt) cc_final: 0.8099 (mmpt) REVERT: D 340 LYS cc_start: 0.8158 (mmtt) cc_final: 0.7879 (mmtt) REVERT: F 2 GLN cc_start: 0.8545 (pm20) cc_final: 0.8270 (pm20) REVERT: F 67 GLU cc_start: 0.7911 (pt0) cc_final: 0.7677 (pt0) REVERT: F 108 LYS cc_start: 0.8110 (tppt) cc_final: 0.7879 (mmmm) REVERT: F 135 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.6365 (mpt-90) REVERT: F 163 ASN cc_start: 0.6768 (t0) cc_final: 0.6560 (t0) REVERT: F 166 GLN cc_start: 0.7583 (OUTLIER) cc_final: 0.7293 (mm110) REVERT: F 189 GLU cc_start: 0.6651 (tp30) cc_final: 0.6417 (mm-30) REVERT: F 198 LYS cc_start: 0.8426 (mppt) cc_final: 0.8038 (mptt) REVERT: F 239 ARG cc_start: 0.7598 (mmt90) cc_final: 0.7255 (mmm-85) REVERT: Q 144 MET cc_start: 0.5628 (mmm) cc_final: 0.5340 (mmm) REVERT: Q 218 MET cc_start: 0.1835 (OUTLIER) cc_final: 0.1186 (ttm) REVERT: Q 308 LEU cc_start: 0.5089 (OUTLIER) cc_final: 0.4759 (pp) REVERT: Q 802 GLU cc_start: 0.8401 (tm-30) cc_final: 0.7785 (tm-30) REVERT: Q 1002 LEU cc_start: 0.8490 (mm) cc_final: 0.8210 (mp) REVERT: Q 1018 LEU cc_start: 0.7544 (OUTLIER) cc_final: 0.7299 (mm) REVERT: Q 1075 TYR cc_start: 0.6442 (m-80) cc_final: 0.6099 (m-80) REVERT: Q 1122 SER cc_start: 0.7258 (OUTLIER) cc_final: 0.6944 (p) REVERT: M 37 LYS cc_start: 0.8357 (pttt) cc_final: 0.8130 (pttt) REVERT: M 90 GLN cc_start: 0.8601 (tm-30) cc_final: 0.8092 (tm-30) REVERT: M 115 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8728 (tppp) REVERT: M 298 SER cc_start: 0.7977 (p) cc_final: 0.7624 (m) REVERT: M 299 GLU cc_start: 0.7520 (mm-30) cc_final: 0.7137 (mm-30) REVERT: O 59 ASP cc_start: 0.7864 (t70) cc_final: 0.6799 (p0) REVERT: O 60 TYR cc_start: 0.7642 (p90) cc_final: 0.6672 (p90) REVERT: O 80 PHE cc_start: 0.7810 (p90) cc_final: 0.6855 (p90) REVERT: O 165 MET cc_start: 0.7656 (ttm) cc_final: 0.7187 (tmm) REVERT: O 266 TRP cc_start: 0.6335 (OUTLIER) cc_final: 0.5773 (m-90) REVERT: O 374 TYR cc_start: 0.8426 (m-80) cc_final: 0.8111 (m-80) REVERT: O 416 SER cc_start: 0.8780 (m) cc_final: 0.8301 (p) REVERT: O 501 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8357 (ttpt) REVERT: O 531 ASP cc_start: 0.8276 (t0) cc_final: 0.7930 (t0) REVERT: O 561 MET cc_start: 0.8573 (ttp) cc_final: 0.8111 (tmm) REVERT: O 606 LYS cc_start: 0.8886 (tppt) cc_final: 0.8517 (tppt) REVERT: O 609 LYS cc_start: 0.8816 (mttt) cc_final: 0.8377 (mttp) REVERT: O 652 LYS cc_start: 0.8819 (mttt) cc_final: 0.8396 (mmpt) REVERT: O 655 ILE cc_start: 0.8630 (mt) cc_final: 0.8361 (mt) REVERT: O 658 LYS cc_start: 0.9077 (mmtm) cc_final: 0.8871 (mmtm) REVERT: O 688 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7740 (mm-30) REVERT: O 861 SER cc_start: 0.8327 (m) cc_final: 0.7937 (t) REVERT: P 84 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7169 (tm-30) REVERT: P 112 TYR cc_start: 0.8047 (m-10) cc_final: 0.7435 (m-80) REVERT: P 126 SER cc_start: 0.8018 (p) cc_final: 0.7548 (m) REVERT: P 188 ASN cc_start: 0.8976 (t0) cc_final: 0.8755 (t0) REVERT: P 246 THR cc_start: 0.8401 (t) cc_final: 0.8176 (p) REVERT: P 253 PHE cc_start: 0.7961 (m-80) cc_final: 0.7381 (m-80) REVERT: I 166 TYR cc_start: 0.7949 (m-10) cc_final: 0.7720 (m-10) REVERT: I 167 LYS cc_start: 0.7771 (OUTLIER) cc_final: 0.7480 (tptm) REVERT: I 168 PHE cc_start: 0.5860 (p90) cc_final: 0.5529 (p90) REVERT: I 346 ASP cc_start: 0.8351 (t70) cc_final: 0.7308 (m-30) REVERT: I 450 LYS cc_start: 0.7715 (pttm) cc_final: 0.7304 (pptt) REVERT: I 535 THR cc_start: 0.9076 (OUTLIER) cc_final: 0.8770 (p) REVERT: I 676 LYS cc_start: 0.7954 (tmtt) cc_final: 0.7414 (mptm) REVERT: I 701 LYS cc_start: 0.8479 (mttt) cc_final: 0.8222 (mttt) REVERT: I 705 ARG cc_start: 0.7932 (ttp-110) cc_final: 0.7605 (ttp-110) REVERT: I 708 LYS cc_start: 0.8371 (mptm) cc_final: 0.7904 (mptm) REVERT: I 843 LYS cc_start: 0.8693 (mmtm) cc_final: 0.8488 (mmmm) REVERT: I 1275 MET cc_start: 0.8312 (tpp) cc_final: 0.8108 (mmt) REVERT: J 37 ASN cc_start: 0.7653 (t0) cc_final: 0.7258 (t0) REVERT: J 57 CYS cc_start: 0.8334 (t) cc_final: 0.8001 (p) REVERT: J 62 GLU cc_start: 0.8024 (mp0) cc_final: 0.7476 (mp0) REVERT: J 73 LYS cc_start: 0.8652 (tttt) cc_final: 0.8379 (tttm) REVERT: J 220 LYS cc_start: 0.8508 (mtmm) cc_final: 0.7825 (tptp) REVERT: J 286 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8266 (mp) REVERT: J 300 ARG cc_start: 0.7936 (mmt180) cc_final: 0.7564 (mmt90) REVERT: J 304 ASN cc_start: 0.8439 (m110) cc_final: 0.8167 (m110) REVERT: J 324 ASP cc_start: 0.7966 (t0) cc_final: 0.7761 (t0) REVERT: J 373 ASP cc_start: 0.8531 (t0) cc_final: 0.8308 (t0) REVERT: J 377 ARG cc_start: 0.8961 (OUTLIER) cc_final: 0.8744 (mtp180) REVERT: J 652 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8911 (ttmt) REVERT: J 697 ILE cc_start: 0.8256 (OUTLIER) cc_final: 0.7963 (tp) REVERT: J 719 MET cc_start: 0.7680 (mmm) cc_final: 0.7189 (tpp) REVERT: J 722 GLU cc_start: 0.7497 (pp20) cc_final: 0.7055 (pp20) REVERT: J 865 THR cc_start: 0.8593 (m) cc_final: 0.8383 (p) REVERT: J 882 GLN cc_start: 0.7809 (mm110) cc_final: 0.7515 (mm-40) REVERT: J 1022 ASP cc_start: 0.8556 (t0) cc_final: 0.8093 (t0) REVERT: L 22 ARG cc_start: 0.7862 (mtm-85) cc_final: 0.7338 (mtm-85) REVERT: L 56 SER cc_start: 0.9023 (m) cc_final: 0.8791 (t) REVERT: L 229 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.7833 (mt0) REVERT: L 327 LYS cc_start: 0.8419 (mptp) cc_final: 0.8067 (mmpt) REVERT: N 196 ARG cc_start: 0.7634 (tpp-160) cc_final: 0.7430 (tpp-160) REVERT: N 198 LYS cc_start: 0.8159 (mppt) cc_final: 0.7831 (mptt) REVERT: N 321 SER cc_start: 0.8362 (m) cc_final: 0.7788 (p) REVERT: N 340 LYS cc_start: 0.7738 (ttmm) cc_final: 0.7389 (ttmm) REVERT: U 373 MET cc_start: -0.1209 (mtt) cc_final: -0.1933 (mtt) REVERT: U 381 MET cc_start: 0.0372 (ttt) cc_final: 0.0046 (tpp) REVERT: U 421 GLU cc_start: 0.7607 (tm-30) cc_final: 0.6560 (pm20) REVERT: U 532 MET cc_start: -0.2088 (tmm) cc_final: -0.2673 (ttm) REVERT: U 556 PHE cc_start: 0.0431 (m-80) cc_final: 0.0137 (m-80) REVERT: U 638 LEU cc_start: -0.3217 (OUTLIER) cc_final: -0.3581 (mt) REVERT: U 778 HIS cc_start: 0.5637 (t70) cc_final: 0.5291 (t70) REVERT: U 970 GLU cc_start: 0.7887 (tt0) cc_final: 0.7615 (tm-30) REVERT: U 1065 GLU cc_start: 0.7014 (pm20) cc_final: 0.6748 (pm20) REVERT: U 1075 GLU cc_start: 0.6167 (tp30) cc_final: 0.5962 (tp30) REVERT: U 1101 LEU cc_start: 0.9118 (tp) cc_final: 0.8790 (pp) REVERT: U 1116 GLU cc_start: 0.7878 (mp0) cc_final: 0.7672 (pm20) REVERT: U 1124 ILE cc_start: 0.7411 (OUTLIER) cc_final: 0.7141 (mm) REVERT: W 303 MET cc_start: -0.0635 (pp-130) cc_final: -0.1046 (ptt) REVERT: W 313 LYS cc_start: 0.6132 (ttpt) cc_final: 0.5739 (mmtm) REVERT: W 445 LEU cc_start: 0.5391 (tp) cc_final: 0.4939 (tm) REVERT: W 446 PHE cc_start: 0.5492 (m-80) cc_final: 0.5222 (m-80) REVERT: W 465 MET cc_start: 0.0449 (OUTLIER) cc_final: 0.0039 (mmt) REVERT: W 467 MET cc_start: -0.3750 (OUTLIER) cc_final: -0.4320 (mpp) REVERT: W 1094 MET cc_start: 0.1278 (mtp) cc_final: 0.0999 (mtp) REVERT: W 1575 MET cc_start: 0.3342 (mtp) cc_final: 0.3083 (mtp) REVERT: S 95 PHE cc_start: 0.6215 (m-80) cc_final: 0.5246 (m-80) REVERT: S 330 MET cc_start: 0.3825 (OUTLIER) cc_final: 0.2969 (pmm) REVERT: S 460 MET cc_start: 0.7368 (mmm) cc_final: 0.7086 (mmm) REVERT: S 465 ASN cc_start: 0.6897 (t0) cc_final: 0.6629 (t0) REVERT: S 486 TYR cc_start: 0.4075 (OUTLIER) cc_final: 0.2706 (m-80) REVERT: V 539 MET cc_start: 0.2142 (mtp) cc_final: 0.0271 (tmm) REVERT: V 588 ARG cc_start: 0.4160 (tmt-80) cc_final: 0.3906 (ptm160) REVERT: V 659 MET cc_start: 0.4127 (tpt) cc_final: 0.2990 (pmm) REVERT: V 919 LYS cc_start: 0.7554 (mmmm) cc_final: 0.7067 (mmmm) REVERT: V 956 ILE cc_start: 0.6475 (mt) cc_final: 0.5784 (mp) REVERT: V 971 ASP cc_start: 0.8183 (m-30) cc_final: 0.7383 (m-30) REVERT: V 1075 GLU cc_start: 0.6603 (tp30) cc_final: 0.6220 (mm-30) REVERT: V 1087 LEU cc_start: 0.8825 (mt) cc_final: 0.8605 (mt) REVERT: V 1101 LEU cc_start: 0.8721 (tm) cc_final: 0.8318 (pp) REVERT: X 350 ASN cc_start: 0.1405 (m-40) cc_final: 0.0802 (p0) REVERT: X 375 ARG cc_start: -0.0705 (tpm-80) cc_final: -0.2235 (mmt180) REVERT: X 401 PHE cc_start: 0.1365 (m-10) cc_final: 0.1124 (m-10) REVERT: X 437 MET cc_start: -0.1911 (OUTLIER) cc_final: -0.3254 (ttm) REVERT: X 492 LEU cc_start: 0.4840 (OUTLIER) cc_final: 0.4358 (tp) REVERT: X 527 MET cc_start: 0.5733 (tpp) cc_final: 0.5382 (tpp) REVERT: X 942 MET cc_start: -0.3371 (ptt) cc_final: -0.4367 (ttm) REVERT: X 1409 MET cc_start: 0.1358 (ttt) cc_final: 0.1008 (ttt) REVERT: X 1487 MET cc_start: -0.1827 (pmm) cc_final: -0.3018 (ptp) REVERT: X 1575 MET cc_start: -0.1540 (mtp) cc_final: -0.1813 (mtp) REVERT: T 57 CYS cc_start: 0.3290 (m) cc_final: 0.2588 (m) REVERT: T 220 GLU cc_start: 0.0646 (mp0) cc_final: -0.0274 (mm-30) outliers start: 475 outliers final: 277 residues processed: 2063 average time/residue: 1.6105 time to fit residues: 4664.5966 Evaluate side-chains 2077 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1753 time to evaluate : 8.221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 389 ASN Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 838 ASP Chi-restraints excluded: chain C residue 873 MET Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1025 LYS Chi-restraints excluded: chain C residue 1054 THR Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 46 GLU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 207 LYS Chi-restraints excluded: chain E residue 245 ILE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 57 CYS Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 159 THR Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 250 ASN Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 350 ASN Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 417 ASN Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 561 MET Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 205 ASP Chi-restraints excluded: chain H residue 228 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 437 THR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 663 LEU Chi-restraints excluded: chain A residue 840 LEU Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 884 LEU Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1229 PHE Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1308 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 336 ASP Chi-restraints excluded: chain B residue 365 MET Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 561 MET Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 644 LEU Chi-restraints excluded: chain B residue 648 ASP Chi-restraints excluded: chain B residue 730 VAL Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 772 ASP Chi-restraints excluded: chain B residue 792 ILE Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain B residue 1035 GLN Chi-restraints excluded: chain D residue 22 ARG Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 102 CYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 166 GLN Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 100 LYS Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 166 GLN Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 199 ASP Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 180 ASN Chi-restraints excluded: chain Q residue 218 MET Chi-restraints excluded: chain Q residue 228 PHE Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 273 TYR Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 324 PHE Chi-restraints excluded: chain Q residue 362 ASP Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 391 VAL Chi-restraints excluded: chain Q residue 430 LEU Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1054 THR Chi-restraints excluded: chain Q residue 1060 TYR Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 115 LYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 214 LEU Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 197 TYR Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 266 TRP Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 358 SER Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 417 ASN Chi-restraints excluded: chain O residue 516 SER Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 608 ILE Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 764 ASP Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain I residue 167 LYS Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 377 TRP Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 535 THR Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1198 ASP Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 286 LEU Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 377 ARG Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 697 ILE Chi-restraints excluded: chain J residue 743 ILE Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 757 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 968 VAL Chi-restraints excluded: chain J residue 972 THR Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 133 ILE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 192 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 291 ASN Chi-restraints excluded: chain L residue 293 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 37 LYS Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 530 MET Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 860 ASP Chi-restraints excluded: chain U residue 1124 ILE Chi-restraints excluded: chain U residue 1128 ASP Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 311 ILE Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 919 VAL Chi-restraints excluded: chain S residue 100 GLU Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 348 ASN Chi-restraints excluded: chain S residue 475 PHE Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 646 ILE Chi-restraints excluded: chain V residue 911 PHE Chi-restraints excluded: chain V residue 1113 VAL Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 289 MET Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 437 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 535 LEU Chi-restraints excluded: chain X residue 866 LEU Chi-restraints excluded: chain X residue 994 ILE Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1430 VAL Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 329 LEU Chi-restraints excluded: chain T residue 458 LYS Chi-restraints excluded: chain T residue 591 VAL Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 725 optimal weight: 1.9990 chunk 468 optimal weight: 3.9990 chunk 699 optimal weight: 2.9990 chunk 353 optimal weight: 0.9980 chunk 230 optimal weight: 9.9990 chunk 227 optimal weight: 10.0000 chunk 745 optimal weight: 1.9990 chunk 798 optimal weight: 2.9990 chunk 579 optimal weight: 0.0060 chunk 109 optimal weight: 5.9990 chunk 921 optimal weight: 4.9990 overall best weight: 1.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 869 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 172 HIS ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 172 HIS B 417 ASN B 539 ASN D 163 ASN F 120 HIS F 293 GLN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 413 ASN M 2 GLN M 13 HIS ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 715 GLN ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN I 706 GLN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1320 GLN I1327 ASN J 539 ASN J 883 ASN L 163 ASN L 195 GLN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 HIS N 293 GLN U 833 HIS U 951 GLN W 366 HIS ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X1471 ASN ** T 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7154 moved from start: 0.4682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 101246 Z= 0.298 Angle : 0.647 15.910 137076 Z= 0.327 Chirality : 0.046 0.286 15058 Planarity : 0.004 0.105 17372 Dihedral : 4.664 53.172 13202 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 16.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer: Outliers : 4.14 % Allowed : 21.57 % Favored : 74.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.08), residues: 11958 helix: 0.74 (0.09), residues: 3334 sheet: -0.52 (0.09), residues: 3090 loop : -1.01 (0.08), residues: 5534 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP H 258 HIS 0.009 0.001 HIS P 43 PHE 0.047 0.002 PHE M 4 TYR 0.027 0.002 TYR G 302 ARG 0.015 0.001 ARG G 410 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2259 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 1800 time to evaluate : 8.516 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: C 218 MET cc_start: 0.2474 (ppp) cc_final: 0.2209 (ppp) REVERT: C 309 TRP cc_start: 0.7321 (OUTLIER) cc_final: 0.7086 (p-90) REVERT: C 389 ASN cc_start: 0.7937 (m-40) cc_final: 0.6786 (p0) REVERT: C 788 LYS cc_start: 0.8916 (pttt) cc_final: 0.8653 (pttm) REVERT: C 793 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8341 (mt-10) REVERT: C 802 GLU cc_start: 0.8467 (tm-30) cc_final: 0.7832 (tm-30) REVERT: C 1075 TYR cc_start: 0.6530 (m-80) cc_final: 0.6273 (m-80) REVERT: E 2 GLN cc_start: 0.8230 (pt0) cc_final: 0.7904 (pm20) REVERT: E 10 ASP cc_start: 0.7861 (t0) cc_final: 0.7488 (t0) REVERT: E 37 LYS cc_start: 0.8367 (pttt) cc_final: 0.8004 (ptmm) REVERT: E 44 ASN cc_start: 0.8394 (t0) cc_final: 0.7951 (m-40) REVERT: E 45 TRP cc_start: 0.7384 (m100) cc_final: 0.6962 (m100) REVERT: E 168 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7544 (t70) REVERT: E 189 GLU cc_start: 0.6690 (mm-30) cc_final: 0.6430 (tp30) REVERT: E 190 GLN cc_start: 0.8291 (pm20) cc_final: 0.8050 (pm20) REVERT: E 246 THR cc_start: 0.8486 (OUTLIER) cc_final: 0.8127 (p) REVERT: E 339 PHE cc_start: 0.7342 (OUTLIER) cc_final: 0.6142 (m-80) REVERT: G 65 ILE cc_start: 0.8275 (OUTLIER) cc_final: 0.7978 (mm) REVERT: G 72 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.6831 (pt0) REVERT: G 153 ASN cc_start: 0.7597 (m-40) cc_final: 0.7207 (m110) REVERT: G 180 ASP cc_start: 0.8308 (t0) cc_final: 0.7337 (p0) REVERT: G 233 ILE cc_start: 0.7704 (OUTLIER) cc_final: 0.6903 (mp) REVERT: G 378 SER cc_start: 0.7847 (p) cc_final: 0.7555 (t) REVERT: G 379 ASN cc_start: 0.8857 (t0) cc_final: 0.8618 (t0) REVERT: G 387 MET cc_start: 0.7202 (ttt) cc_final: 0.6912 (ttt) REVERT: G 393 ILE cc_start: 0.8449 (OUTLIER) cc_final: 0.7986 (mp) REVERT: G 416 SER cc_start: 0.8728 (m) cc_final: 0.8214 (p) REVERT: G 501 LYS cc_start: 0.8729 (mmtt) cc_final: 0.8403 (mmpt) REVERT: G 531 ASP cc_start: 0.8408 (t0) cc_final: 0.8033 (t0) REVERT: G 606 LYS cc_start: 0.8663 (tppt) cc_final: 0.8410 (tppt) REVERT: G 607 ILE cc_start: 0.8705 (mm) cc_final: 0.8405 (mm) REVERT: G 609 LYS cc_start: 0.8519 (mttt) cc_final: 0.8164 (tptp) REVERT: G 652 LYS cc_start: 0.8870 (mttt) cc_final: 0.8402 (mmpt) REVERT: G 655 ILE cc_start: 0.8616 (mt) cc_final: 0.8378 (mt) REVERT: G 658 LYS cc_start: 0.8964 (mmtm) cc_final: 0.8695 (mmtm) REVERT: G 677 LYS cc_start: 0.8640 (mmmt) cc_final: 0.8431 (tppp) REVERT: G 780 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7772 (pp20) REVERT: G 861 SER cc_start: 0.8435 (m) cc_final: 0.8092 (t) REVERT: G 885 LYS cc_start: 0.8080 (mmmt) cc_final: 0.7868 (mmpt) REVERT: G 952 ARG cc_start: 0.8977 (OUTLIER) cc_final: 0.8669 (ttm110) REVERT: H 39 GLU cc_start: 0.8235 (pt0) cc_final: 0.8023 (pm20) REVERT: H 46 ILE cc_start: 0.8553 (OUTLIER) cc_final: 0.7866 (tt) REVERT: H 47 ASP cc_start: 0.7784 (m-30) cc_final: 0.7485 (m-30) REVERT: H 84 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7226 (tm-30) REVERT: H 112 TYR cc_start: 0.8128 (m-10) cc_final: 0.7495 (m-80) REVERT: H 129 GLU cc_start: 0.7371 (mp0) cc_final: 0.7046 (mp0) REVERT: H 186 LYS cc_start: 0.7423 (ttpt) cc_final: 0.7127 (ptpp) REVERT: H 245 LYS cc_start: 0.8241 (mtpt) cc_final: 0.8001 (mtpt) REVERT: H 282 LYS cc_start: 0.8295 (tttt) cc_final: 0.8050 (ttpt) REVERT: A 166 TYR cc_start: 0.7789 (m-10) cc_final: 0.7524 (m-10) REVERT: A 168 PHE cc_start: 0.6749 (p90) cc_final: 0.6451 (p90) REVERT: A 222 TYR cc_start: 0.6513 (m-80) cc_final: 0.6164 (m-80) REVERT: A 349 TYR cc_start: 0.7936 (m-80) cc_final: 0.7583 (m-80) REVERT: A 368 HIS cc_start: 0.4481 (OUTLIER) cc_final: 0.3966 (m-70) REVERT: A 450 LYS cc_start: 0.7822 (OUTLIER) cc_final: 0.7358 (pptt) REVERT: A 542 ASN cc_start: 0.7488 (t0) cc_final: 0.6995 (t0) REVERT: A 705 ARG cc_start: 0.7917 (ttp-110) cc_final: 0.7621 (ttp-110) REVERT: A 885 LYS cc_start: 0.7992 (tttm) cc_final: 0.7666 (pptt) REVERT: A 1275 MET cc_start: 0.8238 (tpp) cc_final: 0.8023 (mmm) REVERT: A 1327 ASN cc_start: 0.8462 (t0) cc_final: 0.8157 (t0) REVERT: B 27 GLU cc_start: 0.7737 (pt0) cc_final: 0.7399 (pt0) REVERT: B 37 ASN cc_start: 0.7755 (t0) cc_final: 0.7435 (t0) REVERT: B 50 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.8074 (mtmt) REVERT: B 57 CYS cc_start: 0.8401 (t) cc_final: 0.8086 (p) REVERT: B 62 GLU cc_start: 0.8013 (mp0) cc_final: 0.7572 (mp0) REVERT: B 64 GLU cc_start: 0.7370 (pt0) cc_final: 0.7038 (pt0) REVERT: B 73 LYS cc_start: 0.8571 (tttt) cc_final: 0.8246 (tttp) REVERT: B 78 ARG cc_start: 0.8449 (mtp180) cc_final: 0.8121 (mtp180) REVERT: B 154 SER cc_start: 0.8646 (t) cc_final: 0.8427 (t) REVERT: B 205 SER cc_start: 0.8428 (OUTLIER) cc_final: 0.8204 (m) REVERT: B 220 LYS cc_start: 0.8406 (mtmm) cc_final: 0.7687 (tptm) REVERT: B 286 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.8306 (mp) REVERT: B 351 ILE cc_start: 0.8847 (mt) cc_final: 0.8617 (mm) REVERT: B 561 MET cc_start: 0.8030 (OUTLIER) cc_final: 0.7767 (ttp) REVERT: B 565 ASP cc_start: 0.8209 (t0) cc_final: 0.7926 (t0) REVERT: B 652 LYS cc_start: 0.9020 (mmmm) cc_final: 0.8628 (mmmm) REVERT: B 689 ARG cc_start: 0.8685 (OUTLIER) cc_final: 0.8358 (ttt90) REVERT: B 691 ARG cc_start: 0.8242 (mtt180) cc_final: 0.7791 (mpt-90) REVERT: B 719 MET cc_start: 0.8050 (tpp) cc_final: 0.7546 (tpp) REVERT: B 722 GLU cc_start: 0.7839 (pp20) cc_final: 0.6723 (pp20) REVERT: B 745 TYR cc_start: 0.8318 (OUTLIER) cc_final: 0.7672 (t80) REVERT: B 792 ILE cc_start: 0.8605 (OUTLIER) cc_final: 0.8223 (mt) REVERT: B 872 ILE cc_start: 0.8245 (OUTLIER) cc_final: 0.7999 (pp) REVERT: B 997 LYS cc_start: 0.8285 (OUTLIER) cc_final: 0.7810 (tmmt) REVERT: B 1022 ASP cc_start: 0.8582 (t0) cc_final: 0.8101 (t0) REVERT: D 24 VAL cc_start: 0.8822 (OUTLIER) cc_final: 0.8515 (t) REVERT: D 56 SER cc_start: 0.9059 (m) cc_final: 0.8814 (t) REVERT: D 229 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.7805 (mt0) REVERT: D 239 ARG cc_start: 0.7812 (mmm-85) cc_final: 0.7413 (mmm-85) REVERT: D 244 LYS cc_start: 0.8111 (ttpt) cc_final: 0.7784 (ttmm) REVERT: D 327 LYS cc_start: 0.8467 (mtpt) cc_final: 0.8035 (mmpt) REVERT: D 340 LYS cc_start: 0.8158 (mmtt) cc_final: 0.7884 (mmtt) REVERT: F 2 GLN cc_start: 0.8525 (pm20) cc_final: 0.8029 (pm20) REVERT: F 37 LYS cc_start: 0.7915 (tmmm) cc_final: 0.7701 (tmmt) REVERT: F 67 GLU cc_start: 0.7899 (pt0) cc_final: 0.7668 (pt0) REVERT: F 108 LYS cc_start: 0.8117 (tppt) cc_final: 0.7876 (mmmm) REVERT: F 135 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.6284 (mpt-90) REVERT: F 166 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.7274 (mm110) REVERT: F 189 GLU cc_start: 0.6730 (tp30) cc_final: 0.6477 (mm-30) REVERT: F 198 LYS cc_start: 0.8446 (mppt) cc_final: 0.8030 (mptt) REVERT: F 239 ARG cc_start: 0.7651 (mmt90) cc_final: 0.7282 (mmm-85) REVERT: Q 144 MET cc_start: 0.5650 (mmm) cc_final: 0.5383 (mmm) REVERT: Q 218 MET cc_start: 0.2082 (OUTLIER) cc_final: 0.1411 (ttm) REVERT: Q 390 PHE cc_start: 0.7722 (t80) cc_final: 0.7386 (t80) REVERT: Q 802 GLU cc_start: 0.8433 (tm-30) cc_final: 0.7803 (tm-30) REVERT: Q 1075 TYR cc_start: 0.6426 (m-80) cc_final: 0.6025 (m-80) REVERT: Q 1122 SER cc_start: 0.7280 (OUTLIER) cc_final: 0.6969 (p) REVERT: M 31 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.7914 (mm110) REVERT: M 37 LYS cc_start: 0.8333 (pttt) cc_final: 0.8073 (pttt) REVERT: M 90 GLN cc_start: 0.8652 (tm-30) cc_final: 0.8147 (tm-30) REVERT: M 298 SER cc_start: 0.7961 (p) cc_final: 0.7599 (m) REVERT: M 299 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7190 (mm-30) REVERT: O 59 ASP cc_start: 0.7866 (t70) cc_final: 0.6766 (p0) REVERT: O 60 TYR cc_start: 0.7663 (p90) cc_final: 0.6667 (p90) REVERT: O 80 PHE cc_start: 0.7848 (p90) cc_final: 0.6889 (p90) REVERT: O 165 MET cc_start: 0.7612 (ttm) cc_final: 0.7388 (tmm) REVERT: O 374 TYR cc_start: 0.8420 (m-80) cc_final: 0.8115 (m-80) REVERT: O 416 SER cc_start: 0.8805 (m) cc_final: 0.8378 (p) REVERT: O 501 LYS cc_start: 0.8721 (mmtt) cc_final: 0.8331 (ttpt) REVERT: O 531 ASP cc_start: 0.8271 (t0) cc_final: 0.7917 (t0) REVERT: O 551 ILE cc_start: 0.8920 (OUTLIER) cc_final: 0.8654 (mp) REVERT: O 606 LYS cc_start: 0.8893 (tppt) cc_final: 0.8521 (tppt) REVERT: O 609 LYS cc_start: 0.8809 (mttt) cc_final: 0.8380 (mttp) REVERT: O 652 LYS cc_start: 0.8780 (mttt) cc_final: 0.8362 (mmpt) REVERT: O 655 ILE cc_start: 0.8649 (mt) cc_final: 0.8336 (mt) REVERT: O 658 LYS cc_start: 0.9094 (mmtm) cc_final: 0.8809 (mmtm) REVERT: O 688 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7381 (tp30) REVERT: O 806 LYS cc_start: 0.8548 (tptt) cc_final: 0.8322 (tppt) REVERT: O 861 SER cc_start: 0.8335 (m) cc_final: 0.7943 (t) REVERT: O 1023 ARG cc_start: 0.8030 (mmm160) cc_final: 0.7819 (mmm160) REVERT: P 84 GLU cc_start: 0.7835 (tm-30) cc_final: 0.7256 (tm-30) REVERT: P 112 TYR cc_start: 0.8099 (m-10) cc_final: 0.7435 (m-80) REVERT: P 126 SER cc_start: 0.7984 (p) cc_final: 0.7531 (m) REVERT: P 142 ASP cc_start: 0.7235 (p0) cc_final: 0.6713 (p0) REVERT: P 188 ASN cc_start: 0.8978 (t0) cc_final: 0.8753 (t0) REVERT: P 246 THR cc_start: 0.8437 (t) cc_final: 0.8224 (p) REVERT: P 253 PHE cc_start: 0.7994 (m-80) cc_final: 0.7413 (m-80) REVERT: I 166 TYR cc_start: 0.7847 (m-10) cc_final: 0.7643 (m-10) REVERT: I 168 PHE cc_start: 0.5951 (p90) cc_final: 0.5623 (p90) REVERT: I 222 TYR cc_start: 0.6148 (m-80) cc_final: 0.5776 (m-80) REVERT: I 268 MET cc_start: 0.6546 (ttp) cc_final: 0.6122 (ttp) REVERT: I 346 ASP cc_start: 0.8337 (t70) cc_final: 0.7288 (m-30) REVERT: I 450 LYS cc_start: 0.7714 (pttm) cc_final: 0.7312 (pptt) REVERT: I 535 THR cc_start: 0.9092 (OUTLIER) cc_final: 0.8788 (p) REVERT: I 676 LYS cc_start: 0.7984 (tmtt) cc_final: 0.7465 (mptm) REVERT: I 701 LYS cc_start: 0.8484 (mttt) cc_final: 0.8226 (mttt) REVERT: I 705 ARG cc_start: 0.7927 (ttp-110) cc_final: 0.7605 (ttp-110) REVERT: I 708 LYS cc_start: 0.8349 (mptm) cc_final: 0.7881 (mptm) REVERT: I 843 LYS cc_start: 0.8701 (mmtm) cc_final: 0.8489 (mmmm) REVERT: I 1275 MET cc_start: 0.8319 (tpp) cc_final: 0.8087 (mmt) REVERT: J 37 ASN cc_start: 0.7650 (t0) cc_final: 0.7256 (t0) REVERT: J 57 CYS cc_start: 0.8328 (t) cc_final: 0.8009 (p) REVERT: J 62 GLU cc_start: 0.8027 (mp0) cc_final: 0.7479 (mp0) REVERT: J 67 MET cc_start: 0.8082 (OUTLIER) cc_final: 0.7865 (ttp) REVERT: J 73 LYS cc_start: 0.8650 (tttt) cc_final: 0.8416 (tttm) REVERT: J 220 LYS cc_start: 0.8513 (mtmm) cc_final: 0.7828 (tptp) REVERT: J 286 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8265 (mp) REVERT: J 300 ARG cc_start: 0.7971 (mmt180) cc_final: 0.7590 (mmt90) REVERT: J 304 ASN cc_start: 0.8444 (m110) cc_final: 0.8165 (m110) REVERT: J 373 ASP cc_start: 0.8543 (t0) cc_final: 0.8311 (t0) REVERT: J 377 ARG cc_start: 0.8971 (OUTLIER) cc_final: 0.8758 (mtp180) REVERT: J 643 ASP cc_start: 0.7907 (m-30) cc_final: 0.7402 (m-30) REVERT: J 719 MET cc_start: 0.7682 (mmm) cc_final: 0.7455 (tpp) REVERT: J 722 GLU cc_start: 0.7523 (pp20) cc_final: 0.7274 (pp20) REVERT: J 729 ARG cc_start: 0.8340 (ttm110) cc_final: 0.7928 (ttm110) REVERT: J 783 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8049 (mm-30) REVERT: J 865 THR cc_start: 0.8592 (m) cc_final: 0.8382 (p) REVERT: J 882 GLN cc_start: 0.7806 (mm110) cc_final: 0.7531 (mm-40) REVERT: J 1022 ASP cc_start: 0.8557 (t0) cc_final: 0.8093 (t0) REVERT: L 22 ARG cc_start: 0.7870 (mtm-85) cc_final: 0.7333 (mtm-85) REVERT: L 56 SER cc_start: 0.9017 (m) cc_final: 0.8787 (t) REVERT: L 229 GLN cc_start: 0.8528 (OUTLIER) cc_final: 0.7851 (mt0) REVERT: L 306 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7868 (mt-10) REVERT: N 198 LYS cc_start: 0.8126 (mppt) cc_final: 0.7798 (mptt) REVERT: N 321 SER cc_start: 0.8377 (m) cc_final: 0.7809 (p) REVERT: N 340 LYS cc_start: 0.7729 (ttmm) cc_final: 0.7428 (ttmm) REVERT: U 373 MET cc_start: -0.1208 (mtt) cc_final: -0.1927 (mtt) REVERT: U 381 MET cc_start: 0.0246 (ttt) cc_final: 0.0032 (tpp) REVERT: U 421 GLU cc_start: 0.7583 (tm-30) cc_final: 0.6530 (pm20) REVERT: U 532 MET cc_start: -0.1999 (tmm) cc_final: -0.2579 (ttm) REVERT: U 556 PHE cc_start: 0.0463 (m-80) cc_final: 0.0146 (m-80) REVERT: U 638 LEU cc_start: -0.3099 (OUTLIER) cc_final: -0.3458 (mt) REVERT: U 778 HIS cc_start: 0.5625 (t70) cc_final: 0.5264 (t70) REVERT: U 970 GLU cc_start: 0.7893 (tt0) cc_final: 0.7650 (tm-30) REVERT: U 1075 GLU cc_start: 0.6274 (tp30) cc_final: 0.5333 (tp30) REVERT: U 1077 GLU cc_start: 0.7281 (mp0) cc_final: 0.6513 (mp0) REVERT: U 1101 LEU cc_start: 0.9143 (tp) cc_final: 0.8807 (pp) REVERT: U 1116 GLU cc_start: 0.7936 (mp0) cc_final: 0.7728 (pm20) REVERT: U 1124 ILE cc_start: 0.7365 (OUTLIER) cc_final: 0.7104 (mm) REVERT: W 313 LYS cc_start: 0.6156 (ttpt) cc_final: 0.5764 (mmtm) REVERT: W 445 LEU cc_start: 0.5401 (tp) cc_final: 0.4955 (tm) REVERT: W 446 PHE cc_start: 0.5565 (m-80) cc_final: 0.5270 (m-80) REVERT: W 465 MET cc_start: 0.0614 (OUTLIER) cc_final: 0.0236 (mmt) REVERT: W 467 MET cc_start: -0.3726 (OUTLIER) cc_final: -0.4319 (mpp) REVERT: W 1094 MET cc_start: 0.1277 (mtp) cc_final: 0.1005 (mtp) REVERT: W 1575 MET cc_start: 0.3303 (mtp) cc_final: 0.3048 (mtp) REVERT: S 44 ASN cc_start: 0.7573 (m-40) cc_final: 0.7305 (t0) REVERT: S 95 PHE cc_start: 0.6231 (m-80) cc_final: 0.5251 (m-80) REVERT: S 114 MET cc_start: -0.1160 (mtp) cc_final: -0.1388 (mtm) REVERT: S 330 MET cc_start: 0.3807 (OUTLIER) cc_final: 0.2979 (pmm) REVERT: S 460 MET cc_start: 0.7418 (mmm) cc_final: 0.7164 (mmm) REVERT: S 465 ASN cc_start: 0.6944 (t0) cc_final: 0.6691 (t0) REVERT: S 486 TYR cc_start: 0.4041 (OUTLIER) cc_final: 0.3025 (m-80) REVERT: V 539 MET cc_start: 0.2130 (mtp) cc_final: 0.0288 (tmm) REVERT: V 549 ARG cc_start: 0.4154 (mmm160) cc_final: 0.3752 (mmm160) REVERT: V 659 MET cc_start: 0.4235 (tpt) cc_final: 0.3217 (pmm) REVERT: V 919 LYS cc_start: 0.7570 (mmmm) cc_final: 0.7084 (mmmm) REVERT: V 956 ILE cc_start: 0.6119 (mt) cc_final: 0.5425 (mp) REVERT: V 965 LYS cc_start: 0.7762 (mtmt) cc_final: 0.7543 (mtpt) REVERT: V 971 ASP cc_start: 0.8206 (m-30) cc_final: 0.7526 (m-30) REVERT: V 1075 GLU cc_start: 0.6669 (tp30) cc_final: 0.6275 (mm-30) REVERT: V 1087 LEU cc_start: 0.8839 (mt) cc_final: 0.8613 (mt) REVERT: V 1101 LEU cc_start: 0.8719 (tm) cc_final: 0.8298 (pp) REVERT: X 350 ASN cc_start: 0.1388 (m-40) cc_final: 0.0872 (p0) REVERT: X 375 ARG cc_start: -0.0688 (tpm-80) cc_final: -0.2034 (mmm-85) REVERT: X 437 MET cc_start: -0.1736 (OUTLIER) cc_final: -0.3011 (ttm) REVERT: X 467 MET cc_start: -0.1638 (pmm) cc_final: -0.2060 (pmm) REVERT: X 492 LEU cc_start: 0.4825 (OUTLIER) cc_final: 0.4315 (tp) REVERT: X 527 MET cc_start: 0.5659 (tpp) cc_final: 0.5237 (tpp) REVERT: X 942 MET cc_start: -0.3317 (ptt) cc_final: -0.4317 (ttp) REVERT: X 1409 MET cc_start: 0.1307 (ttt) cc_final: 0.0949 (ttt) REVERT: X 1460 TYR cc_start: 0.6938 (t80) cc_final: 0.6402 (t80) REVERT: X 1575 MET cc_start: -0.1532 (mtp) cc_final: -0.1817 (mtp) REVERT: T 57 CYS cc_start: 0.3209 (m) cc_final: 0.2446 (m) REVERT: T 114 MET cc_start: -0.0812 (tpt) cc_final: -0.2252 (ppp) REVERT: T 220 GLU cc_start: 0.0639 (mp0) cc_final: -0.0269 (mm-30) REVERT: T 260 ASP cc_start: 0.5268 (OUTLIER) cc_final: 0.5020 (p0) outliers start: 459 outliers final: 284 residues processed: 2048 average time/residue: 1.6056 time to fit residues: 4626.9680 Evaluate side-chains 2076 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1747 time to evaluate : 8.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 SER Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 838 ASP Chi-restraints excluded: chain C residue 873 MET Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1054 THR Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 46 GLU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 172 SER Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 207 LYS Chi-restraints excluded: chain E residue 245 ILE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 244 ILE Chi-restraints excluded: chain G residue 250 ASN Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 312 VAL Chi-restraints excluded: chain G residue 336 ASP Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 358 SER Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 417 ASN Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 561 MET Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 779 ILE Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 952 ARG Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 228 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 368 HIS Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1229 PHE Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1258 SER Chi-restraints excluded: chain A residue 1308 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 561 MET Chi-restraints excluded: chain B residue 574 ILE Chi-restraints excluded: chain B residue 604 MET Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 644 LEU Chi-restraints excluded: chain B residue 648 ASP Chi-restraints excluded: chain B residue 689 ARG Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 772 ASP Chi-restraints excluded: chain B residue 792 ILE Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 968 VAL Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain B residue 1035 GLN Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 102 CYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 166 GLN Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 218 MET Chi-restraints excluded: chain Q residue 228 PHE Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 273 TYR Chi-restraints excluded: chain Q residue 309 TRP Chi-restraints excluded: chain Q residue 324 PHE Chi-restraints excluded: chain Q residue 362 ASP Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 391 VAL Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 776 ILE Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1028 THR Chi-restraints excluded: chain Q residue 1054 THR Chi-restraints excluded: chain Q residue 1055 ASP Chi-restraints excluded: chain Q residue 1060 TYR Chi-restraints excluded: chain Q residue 1122 SER Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 214 LEU Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 197 TYR Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 358 SER Chi-restraints excluded: chain O residue 372 PHE Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 417 ASN Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 551 ILE Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 688 GLU Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 777 THR Chi-restraints excluded: chain O residue 798 ASP Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 313 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 HIS Chi-restraints excluded: chain I residue 377 TRP Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 535 THR Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1198 ASP Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 67 MET Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 286 LEU Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 377 ARG Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 738 ASN Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 757 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 768 THR Chi-restraints excluded: chain J residue 783 GLU Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 888 ILE Chi-restraints excluded: chain J residue 968 VAL Chi-restraints excluded: chain J residue 972 THR Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 76 SER Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 192 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 293 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 37 LYS Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 840 LEU Chi-restraints excluded: chain U residue 860 ASP Chi-restraints excluded: chain U residue 1124 ILE Chi-restraints excluded: chain U residue 1128 ASP Chi-restraints excluded: chain W residue 119 MET Chi-restraints excluded: chain W residue 311 ILE Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 919 VAL Chi-restraints excluded: chain S residue 100 GLU Chi-restraints excluded: chain S residue 299 TYR Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 348 ASN Chi-restraints excluded: chain S residue 475 PHE Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 646 ILE Chi-restraints excluded: chain V residue 911 PHE Chi-restraints excluded: chain V residue 1082 ILE Chi-restraints excluded: chain V residue 1113 VAL Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 437 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 535 LEU Chi-restraints excluded: chain X residue 866 LEU Chi-restraints excluded: chain X residue 994 ILE Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1430 VAL Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain X residue 1517 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 239 VAL Chi-restraints excluded: chain T residue 260 ASP Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 329 LEU Chi-restraints excluded: chain T residue 591 VAL Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 1066 optimal weight: 5.9990 chunk 1122 optimal weight: 20.0000 chunk 1024 optimal weight: 4.9990 chunk 1092 optimal weight: 8.9990 chunk 657 optimal weight: 2.9990 chunk 475 optimal weight: 0.8980 chunk 857 optimal weight: 40.0000 chunk 335 optimal weight: 0.8980 chunk 986 optimal weight: 9.9990 chunk 1032 optimal weight: 0.0060 chunk 1088 optimal weight: 6.9990 overall best weight: 1.9600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 74 GLN ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 486 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 417 ASN B 539 ASN B 880 GLN F 120 HIS F 163 ASN F 293 GLN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 865 GLN ** O 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 601 ASN ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1024 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1320 GLN I1327 ASN J 539 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 293 GLN W 217 ASN ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 746 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X1471 ASN ** T 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.4923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 101246 Z= 0.349 Angle : 0.688 19.255 137076 Z= 0.348 Chirality : 0.048 0.266 15058 Planarity : 0.005 0.126 17372 Dihedral : 4.841 55.455 13202 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 17.61 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.82 % Favored : 95.17 % Rotamer: Outliers : 3.83 % Allowed : 22.54 % Favored : 73.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.08), residues: 11958 helix: 0.63 (0.09), residues: 3330 sheet: -0.47 (0.09), residues: 3008 loop : -1.14 (0.08), residues: 5620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP H 258 HIS 0.010 0.001 HIS F 120 PHE 0.056 0.002 PHE U 429 TYR 0.034 0.002 TYR G 302 ARG 0.013 0.001 ARG B 729 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2210 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1786 time to evaluate : 8.419 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: C 218 MET cc_start: 0.2666 (ppp) cc_final: 0.2380 (ppp) REVERT: C 309 TRP cc_start: 0.7324 (OUTLIER) cc_final: 0.7064 (p-90) REVERT: C 389 ASN cc_start: 0.7857 (m-40) cc_final: 0.6755 (p0) REVERT: C 412 MET cc_start: 0.3956 (mmm) cc_final: 0.3101 (mmm) REVERT: C 788 LYS cc_start: 0.8916 (pttt) cc_final: 0.8656 (pttm) REVERT: C 793 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8340 (mt-10) REVERT: C 802 GLU cc_start: 0.8532 (tm-30) cc_final: 0.7965 (tm-30) REVERT: C 1000 GLU cc_start: 0.7533 (pm20) cc_final: 0.7284 (pm20) REVERT: C 1025 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7688 (mtmm) REVERT: C 1075 TYR cc_start: 0.6521 (m-80) cc_final: 0.6262 (m-80) REVERT: E 2 GLN cc_start: 0.8189 (pt0) cc_final: 0.7906 (pm20) REVERT: E 10 ASP cc_start: 0.7895 (t0) cc_final: 0.7530 (t0) REVERT: E 37 LYS cc_start: 0.8385 (pttt) cc_final: 0.7978 (ptmm) REVERT: E 44 ASN cc_start: 0.8419 (t0) cc_final: 0.7976 (m-40) REVERT: E 45 TRP cc_start: 0.7459 (m100) cc_final: 0.7082 (m100) REVERT: E 168 ASP cc_start: 0.8015 (OUTLIER) cc_final: 0.7581 (t70) REVERT: E 189 GLU cc_start: 0.6695 (mm-30) cc_final: 0.6412 (tp30) REVERT: E 190 GLN cc_start: 0.8308 (pm20) cc_final: 0.8087 (pm20) REVERT: E 226 ARG cc_start: 0.8457 (mtm-85) cc_final: 0.7900 (mtt-85) REVERT: E 246 THR cc_start: 0.8512 (OUTLIER) cc_final: 0.8157 (p) REVERT: E 339 PHE cc_start: 0.7359 (OUTLIER) cc_final: 0.6259 (m-80) REVERT: G 65 ILE cc_start: 0.8339 (OUTLIER) cc_final: 0.8038 (mm) REVERT: G 72 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.6830 (pt0) REVERT: G 148 LYS cc_start: 0.8744 (mptt) cc_final: 0.8454 (mppt) REVERT: G 153 ASN cc_start: 0.7580 (m-40) cc_final: 0.7172 (m110) REVERT: G 180 ASP cc_start: 0.8351 (t0) cc_final: 0.7321 (p0) REVERT: G 181 MET cc_start: 0.7617 (tmm) cc_final: 0.7347 (tmm) REVERT: G 190 THR cc_start: 0.7312 (p) cc_final: 0.7085 (p) REVERT: G 233 ILE cc_start: 0.7883 (OUTLIER) cc_final: 0.7069 (mp) REVERT: G 378 SER cc_start: 0.7931 (p) cc_final: 0.7627 (t) REVERT: G 379 ASN cc_start: 0.8856 (t0) cc_final: 0.8642 (t0) REVERT: G 387 MET cc_start: 0.7218 (ttt) cc_final: 0.6928 (ttt) REVERT: G 393 ILE cc_start: 0.8459 (OUTLIER) cc_final: 0.8004 (mp) REVERT: G 416 SER cc_start: 0.8742 (m) cc_final: 0.8374 (p) REVERT: G 501 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8437 (mmpt) REVERT: G 531 ASP cc_start: 0.8399 (t0) cc_final: 0.8033 (t0) REVERT: G 606 LYS cc_start: 0.8653 (tppt) cc_final: 0.8383 (tppt) REVERT: G 607 ILE cc_start: 0.8748 (mm) cc_final: 0.8457 (mm) REVERT: G 609 LYS cc_start: 0.8523 (mttt) cc_final: 0.8177 (tptp) REVERT: G 652 LYS cc_start: 0.8871 (mttt) cc_final: 0.8417 (mmpt) REVERT: G 655 ILE cc_start: 0.8622 (mt) cc_final: 0.8411 (mt) REVERT: G 832 GLU cc_start: 0.8030 (tt0) cc_final: 0.7798 (tt0) REVERT: G 861 SER cc_start: 0.8462 (m) cc_final: 0.8096 (t) REVERT: H 39 GLU cc_start: 0.8245 (pt0) cc_final: 0.8043 (pm20) REVERT: H 46 ILE cc_start: 0.8563 (OUTLIER) cc_final: 0.7890 (tt) REVERT: H 47 ASP cc_start: 0.7816 (m-30) cc_final: 0.7503 (m-30) REVERT: H 84 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7225 (tm-30) REVERT: H 112 TYR cc_start: 0.8197 (m-10) cc_final: 0.7686 (m-80) REVERT: H 129 GLU cc_start: 0.7440 (mp0) cc_final: 0.7172 (mp0) REVERT: H 245 LYS cc_start: 0.8290 (mtpt) cc_final: 0.8034 (mtpt) REVERT: H 282 LYS cc_start: 0.8325 (tttt) cc_final: 0.8076 (ttpt) REVERT: A 166 TYR cc_start: 0.7713 (m-10) cc_final: 0.7491 (m-10) REVERT: A 168 PHE cc_start: 0.6905 (p90) cc_final: 0.6617 (p90) REVERT: A 349 TYR cc_start: 0.7937 (m-80) cc_final: 0.7596 (m-80) REVERT: A 368 HIS cc_start: 0.4430 (OUTLIER) cc_final: 0.3907 (m-70) REVERT: A 450 LYS cc_start: 0.7861 (OUTLIER) cc_final: 0.7403 (pptt) REVERT: A 542 ASN cc_start: 0.7457 (t0) cc_final: 0.7047 (t0) REVERT: A 549 GLN cc_start: 0.7921 (pm20) cc_final: 0.7256 (pm20) REVERT: A 662 THR cc_start: 0.8697 (m) cc_final: 0.8020 (p) REVERT: A 705 ARG cc_start: 0.7936 (ttp-110) cc_final: 0.7645 (ttp-110) REVERT: A 1275 MET cc_start: 0.8247 (tpp) cc_final: 0.8032 (mmm) REVERT: A 1327 ASN cc_start: 0.8478 (t0) cc_final: 0.8173 (t0) REVERT: B 27 GLU cc_start: 0.7700 (pt0) cc_final: 0.7354 (pt0) REVERT: B 37 ASN cc_start: 0.7774 (t0) cc_final: 0.7447 (t0) REVERT: B 50 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.8086 (mtmt) REVERT: B 57 CYS cc_start: 0.8410 (t) cc_final: 0.8097 (p) REVERT: B 62 GLU cc_start: 0.8006 (mp0) cc_final: 0.7548 (mp0) REVERT: B 64 GLU cc_start: 0.7391 (pt0) cc_final: 0.7061 (pt0) REVERT: B 73 LYS cc_start: 0.8589 (tttt) cc_final: 0.8273 (tttm) REVERT: B 78 ARG cc_start: 0.8464 (mtp180) cc_final: 0.8102 (mtp180) REVERT: B 154 SER cc_start: 0.8671 (t) cc_final: 0.8459 (t) REVERT: B 205 SER cc_start: 0.8458 (OUTLIER) cc_final: 0.8242 (m) REVERT: B 286 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8336 (mp) REVERT: B 351 ILE cc_start: 0.8864 (mt) cc_final: 0.8635 (mm) REVERT: B 561 MET cc_start: 0.8107 (OUTLIER) cc_final: 0.7838 (ttp) REVERT: B 565 ASP cc_start: 0.8312 (t0) cc_final: 0.8017 (t0) REVERT: B 652 LYS cc_start: 0.9047 (mmmm) cc_final: 0.8655 (mmmm) REVERT: B 672 PHE cc_start: 0.7195 (m-10) cc_final: 0.6885 (m-10) REVERT: B 677 LYS cc_start: 0.8517 (tptp) cc_final: 0.8291 (tppt) REVERT: B 687 LYS cc_start: 0.8691 (tptt) cc_final: 0.8330 (tptt) REVERT: B 691 ARG cc_start: 0.8260 (mtt180) cc_final: 0.7715 (mpt-90) REVERT: B 709 ASN cc_start: 0.7048 (m110) cc_final: 0.6510 (t0) REVERT: B 722 GLU cc_start: 0.7812 (pp20) cc_final: 0.7201 (pp20) REVERT: B 729 ARG cc_start: 0.8140 (ttm110) cc_final: 0.7766 (ttm110) REVERT: B 745 TYR cc_start: 0.8354 (OUTLIER) cc_final: 0.7659 (t80) REVERT: B 792 ILE cc_start: 0.8662 (OUTLIER) cc_final: 0.8411 (mp) REVERT: B 872 ILE cc_start: 0.8246 (OUTLIER) cc_final: 0.8008 (pp) REVERT: B 952 ARG cc_start: 0.8133 (mtt90) cc_final: 0.7890 (mtt90) REVERT: B 997 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.7808 (tmmt) REVERT: B 1022 ASP cc_start: 0.8592 (t0) cc_final: 0.8093 (t0) REVERT: D 22 ARG cc_start: 0.7982 (ttp80) cc_final: 0.7667 (mtm-85) REVERT: D 24 VAL cc_start: 0.8832 (OUTLIER) cc_final: 0.8540 (t) REVERT: D 56 SER cc_start: 0.9058 (m) cc_final: 0.8824 (t) REVERT: D 229 GLN cc_start: 0.8642 (OUTLIER) cc_final: 0.7835 (mt0) REVERT: D 244 LYS cc_start: 0.8116 (ttpt) cc_final: 0.7790 (ttmm) REVERT: D 340 LYS cc_start: 0.8168 (mmtt) cc_final: 0.7892 (mmtt) REVERT: F 2 GLN cc_start: 0.8566 (pm20) cc_final: 0.7896 (pm20) REVERT: F 135 ARG cc_start: 0.7545 (OUTLIER) cc_final: 0.6204 (mpt-90) REVERT: F 189 GLU cc_start: 0.6751 (tp30) cc_final: 0.6482 (mm-30) REVERT: F 198 LYS cc_start: 0.8428 (mppt) cc_final: 0.8021 (mptt) REVERT: F 239 ARG cc_start: 0.7715 (mmt90) cc_final: 0.7458 (mmm-85) REVERT: Q 144 MET cc_start: 0.5769 (mmm) cc_final: 0.5507 (mmm) REVERT: Q 390 PHE cc_start: 0.7778 (t80) cc_final: 0.7457 (t80) REVERT: Q 802 GLU cc_start: 0.8480 (tm-30) cc_final: 0.7918 (tm-30) REVERT: Q 1002 LEU cc_start: 0.8516 (mm) cc_final: 0.8279 (mp) REVERT: Q 1018 LEU cc_start: 0.7531 (OUTLIER) cc_final: 0.7273 (mm) REVERT: Q 1040 TRP cc_start: 0.7630 (m-10) cc_final: 0.7312 (m-10) REVERT: Q 1075 TYR cc_start: 0.6452 (m-80) cc_final: 0.6055 (m-80) REVERT: M 31 GLN cc_start: 0.8278 (OUTLIER) cc_final: 0.7874 (mm110) REVERT: M 37 LYS cc_start: 0.8363 (pttt) cc_final: 0.8076 (pttt) REVERT: M 90 GLN cc_start: 0.8730 (tm-30) cc_final: 0.8158 (tm-30) REVERT: M 154 MET cc_start: 0.7142 (tpp) cc_final: 0.6813 (tpt) REVERT: M 298 SER cc_start: 0.8024 (p) cc_final: 0.7613 (m) REVERT: M 299 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7228 (mm-30) REVERT: O 60 TYR cc_start: 0.7645 (p90) cc_final: 0.7183 (p90) REVERT: O 80 PHE cc_start: 0.7857 (p90) cc_final: 0.6882 (p90) REVERT: O 374 TYR cc_start: 0.8428 (m-80) cc_final: 0.8049 (m-80) REVERT: O 416 SER cc_start: 0.8749 (m) cc_final: 0.8217 (p) REVERT: O 501 LYS cc_start: 0.8751 (mmtt) cc_final: 0.8402 (ttpt) REVERT: O 531 ASP cc_start: 0.8316 (t0) cc_final: 0.7973 (t0) REVERT: O 547 ARG cc_start: 0.8399 (mmm160) cc_final: 0.8198 (mmm160) REVERT: O 551 ILE cc_start: 0.8857 (OUTLIER) cc_final: 0.8579 (mp) REVERT: O 561 MET cc_start: 0.8845 (tpp) cc_final: 0.8171 (tmm) REVERT: O 606 LYS cc_start: 0.8908 (tppt) cc_final: 0.8543 (tppt) REVERT: O 609 LYS cc_start: 0.8813 (mttt) cc_final: 0.8503 (mttm) REVERT: O 652 LYS cc_start: 0.8769 (mttt) cc_final: 0.8375 (mmpt) REVERT: O 655 ILE cc_start: 0.8639 (mt) cc_final: 0.8339 (mt) REVERT: O 658 LYS cc_start: 0.9094 (mmtm) cc_final: 0.8829 (mmtm) REVERT: O 688 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7344 (tp30) REVERT: O 712 TRP cc_start: 0.8115 (t60) cc_final: 0.7403 (t60) REVERT: O 793 THR cc_start: 0.8906 (t) cc_final: 0.8523 (p) REVERT: O 806 LYS cc_start: 0.8548 (tptt) cc_final: 0.8313 (tppt) REVERT: O 861 SER cc_start: 0.8340 (m) cc_final: 0.8121 (t) REVERT: O 1023 ARG cc_start: 0.8087 (mmm160) cc_final: 0.7870 (mmm160) REVERT: P 84 GLU cc_start: 0.7825 (tm-30) cc_final: 0.7329 (tm-30) REVERT: P 126 SER cc_start: 0.7941 (p) cc_final: 0.7514 (m) REVERT: P 142 ASP cc_start: 0.7200 (p0) cc_final: 0.6663 (p0) REVERT: P 188 ASN cc_start: 0.8978 (t0) cc_final: 0.8758 (t0) REVERT: P 246 THR cc_start: 0.8460 (t) cc_final: 0.8201 (p) REVERT: P 253 PHE cc_start: 0.8056 (m-80) cc_final: 0.7485 (m-80) REVERT: P 258 TRP cc_start: 0.6700 (m-10) cc_final: 0.6457 (m-10) REVERT: I 168 PHE cc_start: 0.6248 (p90) cc_final: 0.5856 (p90) REVERT: I 222 TYR cc_start: 0.6157 (m-80) cc_final: 0.5767 (m-80) REVERT: I 346 ASP cc_start: 0.8322 (t70) cc_final: 0.7232 (m-30) REVERT: I 450 LYS cc_start: 0.7754 (pttm) cc_final: 0.7383 (pptt) REVERT: I 535 THR cc_start: 0.9115 (OUTLIER) cc_final: 0.8831 (p) REVERT: I 676 LYS cc_start: 0.8086 (tmtt) cc_final: 0.7541 (mptm) REVERT: I 705 ARG cc_start: 0.7911 (ttp-110) cc_final: 0.7578 (ttp-110) REVERT: I 708 LYS cc_start: 0.8379 (mptm) cc_final: 0.7924 (mptm) REVERT: I 843 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8500 (mmmm) REVERT: I 1275 MET cc_start: 0.8332 (tpp) cc_final: 0.8118 (mmt) REVERT: J 37 ASN cc_start: 0.7684 (t0) cc_final: 0.7261 (t0) REVERT: J 57 CYS cc_start: 0.8371 (t) cc_final: 0.8044 (p) REVERT: J 62 GLU cc_start: 0.8027 (mp0) cc_final: 0.7474 (mp0) REVERT: J 67 MET cc_start: 0.8087 (OUTLIER) cc_final: 0.7864 (ttp) REVERT: J 73 LYS cc_start: 0.8667 (tttt) cc_final: 0.8429 (tttm) REVERT: J 220 LYS cc_start: 0.8506 (mtmm) cc_final: 0.7770 (tptp) REVERT: J 286 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8286 (mp) REVERT: J 300 ARG cc_start: 0.8001 (mmt180) cc_final: 0.7625 (mmt90) REVERT: J 304 ASN cc_start: 0.8522 (m110) cc_final: 0.8238 (m110) REVERT: J 351 ILE cc_start: 0.8837 (mt) cc_final: 0.8624 (mp) REVERT: J 373 ASP cc_start: 0.8552 (t0) cc_final: 0.8306 (t0) REVERT: J 561 MET cc_start: 0.7740 (mmt) cc_final: 0.7455 (mtp) REVERT: J 719 MET cc_start: 0.7688 (mmm) cc_final: 0.7310 (tpp) REVERT: J 722 GLU cc_start: 0.7515 (pp20) cc_final: 0.7106 (pp20) REVERT: J 729 ARG cc_start: 0.8334 (ttm110) cc_final: 0.7686 (ttm110) REVERT: J 762 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8230 (tp) REVERT: J 783 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8015 (mm-30) REVERT: J 865 THR cc_start: 0.8605 (m) cc_final: 0.8389 (p) REVERT: J 882 GLN cc_start: 0.7806 (mm110) cc_final: 0.7491 (mm110) REVERT: J 1022 ASP cc_start: 0.8569 (t0) cc_final: 0.8092 (t0) REVERT: L 22 ARG cc_start: 0.7890 (mtm-85) cc_final: 0.7349 (mtm-85) REVERT: L 56 SER cc_start: 0.9021 (m) cc_final: 0.8794 (t) REVERT: L 229 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.7880 (mt0) REVERT: L 301 ASP cc_start: 0.8357 (OUTLIER) cc_final: 0.8057 (m-30) REVERT: L 306 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7933 (mt-10) REVERT: N 198 LYS cc_start: 0.8148 (mppt) cc_final: 0.7821 (mptt) REVERT: N 321 SER cc_start: 0.8421 (m) cc_final: 0.7866 (p) REVERT: N 340 LYS cc_start: 0.7759 (ttmm) cc_final: 0.7437 (ttmm) REVERT: U 373 MET cc_start: -0.1182 (mtt) cc_final: -0.1900 (mtt) REVERT: U 381 MET cc_start: 0.0506 (ttt) cc_final: 0.0189 (tpp) REVERT: U 421 GLU cc_start: 0.7607 (tm-30) cc_final: 0.6574 (pm20) REVERT: U 532 MET cc_start: -0.1981 (tmm) cc_final: -0.2889 (ttm) REVERT: U 556 PHE cc_start: 0.0390 (m-80) cc_final: 0.0095 (m-80) REVERT: U 638 LEU cc_start: -0.2789 (OUTLIER) cc_final: -0.3152 (mt) REVERT: U 778 HIS cc_start: 0.5547 (t70) cc_final: 0.5178 (t70) REVERT: U 970 GLU cc_start: 0.7896 (tt0) cc_final: 0.7581 (tt0) REVERT: U 1067 GLN cc_start: 0.8059 (mm110) cc_final: 0.7765 (mm-40) REVERT: U 1075 GLU cc_start: 0.6439 (tp30) cc_final: 0.5512 (tp30) REVERT: U 1077 GLU cc_start: 0.7392 (mp0) cc_final: 0.6593 (mp0) REVERT: U 1101 LEU cc_start: 0.9157 (tp) cc_final: 0.8786 (pp) REVERT: U 1106 LEU cc_start: 0.8310 (pp) cc_final: 0.8058 (pp) REVERT: U 1124 ILE cc_start: 0.7347 (OUTLIER) cc_final: 0.7078 (mm) REVERT: W 303 MET cc_start: -0.0457 (pp-130) cc_final: -0.0757 (ptt) REVERT: W 445 LEU cc_start: 0.5428 (tp) cc_final: 0.4988 (tm) REVERT: W 446 PHE cc_start: 0.5576 (m-80) cc_final: 0.5307 (m-80) REVERT: W 465 MET cc_start: 0.0575 (OUTLIER) cc_final: 0.0216 (mmt) REVERT: W 939 MET cc_start: -0.3822 (mtt) cc_final: -0.4770 (ptp) REVERT: W 1094 MET cc_start: 0.1269 (mtp) cc_final: 0.0993 (mtp) REVERT: W 1575 MET cc_start: 0.3309 (mtp) cc_final: 0.3053 (mtp) REVERT: S 44 ASN cc_start: 0.7560 (m-40) cc_final: 0.7299 (t0) REVERT: S 95 PHE cc_start: 0.6175 (m-80) cc_final: 0.5217 (m-80) REVERT: S 114 MET cc_start: -0.1097 (mtp) cc_final: -0.1317 (mtm) REVERT: S 330 MET cc_start: 0.3975 (OUTLIER) cc_final: 0.3186 (pmm) REVERT: S 460 MET cc_start: 0.7463 (mmm) cc_final: 0.7174 (mmm) REVERT: S 465 ASN cc_start: 0.6970 (t0) cc_final: 0.6738 (t0) REVERT: S 486 TYR cc_start: 0.4082 (OUTLIER) cc_final: 0.2856 (m-80) REVERT: V 429 PHE cc_start: 0.5428 (m-80) cc_final: 0.4680 (m-80) REVERT: V 539 MET cc_start: 0.2245 (mtp) cc_final: 0.0354 (tmm) REVERT: V 659 MET cc_start: 0.4208 (tpt) cc_final: 0.3336 (pmm) REVERT: V 919 LYS cc_start: 0.7550 (mmmm) cc_final: 0.7079 (mmmm) REVERT: V 971 ASP cc_start: 0.8149 (m-30) cc_final: 0.7474 (m-30) REVERT: V 1075 GLU cc_start: 0.6798 (tp30) cc_final: 0.6408 (mm-30) REVERT: V 1087 LEU cc_start: 0.8840 (mt) cc_final: 0.8612 (mt) REVERT: V 1101 LEU cc_start: 0.8719 (tm) cc_final: 0.8264 (pp) REVERT: X 350 ASN cc_start: 0.1476 (m-40) cc_final: 0.0976 (p0) REVERT: X 437 MET cc_start: -0.1308 (tmt) cc_final: -0.1534 (tpt) REVERT: X 492 LEU cc_start: 0.4694 (OUTLIER) cc_final: 0.4190 (tp) REVERT: X 527 MET cc_start: 0.5586 (tpp) cc_final: 0.5202 (tpp) REVERT: X 942 MET cc_start: -0.3330 (ptt) cc_final: -0.4277 (ttp) REVERT: X 1409 MET cc_start: 0.1247 (ttt) cc_final: 0.0887 (ttt) REVERT: X 1460 TYR cc_start: 0.7007 (t80) cc_final: 0.6410 (t80) REVERT: X 1487 MET cc_start: -0.1809 (pmm) cc_final: -0.3023 (ptp) REVERT: X 1575 MET cc_start: -0.1406 (mtp) cc_final: -0.1654 (mtp) REVERT: T 57 CYS cc_start: 0.3346 (m) cc_final: 0.2582 (m) REVERT: T 114 MET cc_start: -0.0954 (tpt) cc_final: -0.2346 (ppp) REVERT: T 220 GLU cc_start: 0.0779 (mp0) cc_final: -0.0185 (mm-30) REVERT: T 460 MET cc_start: 0.7427 (mmm) cc_final: 0.7082 (mmm) REVERT: T 465 ASN cc_start: 0.6515 (m-40) cc_final: 0.5908 (t0) outliers start: 424 outliers final: 283 residues processed: 2027 average time/residue: 1.6173 time to fit residues: 4610.9403 Evaluate side-chains 2066 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1742 time to evaluate : 8.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 SER Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain C residue 775 VAL Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 873 MET Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1025 LYS Chi-restraints excluded: chain C residue 1054 THR Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain C residue 1140 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 46 GLU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 172 SER Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 70 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 250 ASN Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 358 SER Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 517 LEU Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 556 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 779 ILE Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 205 ASP Chi-restraints excluded: chain H residue 228 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 368 HIS Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1229 PHE Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1308 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 561 MET Chi-restraints excluded: chain B residue 574 ILE Chi-restraints excluded: chain B residue 604 MET Chi-restraints excluded: chain B residue 608 ILE Chi-restraints excluded: chain B residue 644 LEU Chi-restraints excluded: chain B residue 730 VAL Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 792 ILE Chi-restraints excluded: chain B residue 856 LEU Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 968 VAL Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain B residue 1035 GLN Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 102 CYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 293 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 228 PHE Chi-restraints excluded: chain Q residue 261 CYS Chi-restraints excluded: chain Q residue 273 TYR Chi-restraints excluded: chain Q residue 309 TRP Chi-restraints excluded: chain Q residue 362 ASP Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 391 VAL Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1028 THR Chi-restraints excluded: chain Q residue 1054 THR Chi-restraints excluded: chain Q residue 1060 TYR Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 43 SER Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 181 GLU Chi-restraints excluded: chain M residue 199 ASP Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 61 SER Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 197 TYR Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 209 LEU Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 304 ASN Chi-restraints excluded: chain O residue 358 SER Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 372 PHE Chi-restraints excluded: chain O residue 393 ILE Chi-restraints excluded: chain O residue 417 ASN Chi-restraints excluded: chain O residue 516 SER Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 551 ILE Chi-restraints excluded: chain O residue 608 ILE Chi-restraints excluded: chain O residue 638 ILE Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 688 GLU Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 777 THR Chi-restraints excluded: chain O residue 798 ASP Chi-restraints excluded: chain O residue 843 SER Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 377 TRP Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 535 THR Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 843 LYS Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 67 MET Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 251 ASP Chi-restraints excluded: chain J residue 286 LEU Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 738 ASN Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 757 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 768 THR Chi-restraints excluded: chain J residue 783 GLU Chi-restraints excluded: chain J residue 856 LEU Chi-restraints excluded: chain J residue 888 ILE Chi-restraints excluded: chain J residue 968 VAL Chi-restraints excluded: chain J residue 972 THR Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 76 SER Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 133 ILE Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 192 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 293 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 40 LYS Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 840 LEU Chi-restraints excluded: chain U residue 860 ASP Chi-restraints excluded: chain U residue 1124 ILE Chi-restraints excluded: chain U residue 1128 ASP Chi-restraints excluded: chain W residue 311 ILE Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 332 MET Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 467 MET Chi-restraints excluded: chain W residue 919 VAL Chi-restraints excluded: chain S residue 46 PHE Chi-restraints excluded: chain S residue 100 GLU Chi-restraints excluded: chain S residue 330 MET Chi-restraints excluded: chain S residue 348 ASN Chi-restraints excluded: chain S residue 475 PHE Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 646 ILE Chi-restraints excluded: chain V residue 751 LEU Chi-restraints excluded: chain V residue 911 PHE Chi-restraints excluded: chain V residue 1113 VAL Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 535 LEU Chi-restraints excluded: chain X residue 866 LEU Chi-restraints excluded: chain X residue 994 ILE Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1430 VAL Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 63 PHE Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 239 VAL Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 329 LEU Chi-restraints excluded: chain T residue 591 VAL Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 717 optimal weight: 0.9990 chunk 1154 optimal weight: 30.0000 chunk 704 optimal weight: 2.9990 chunk 547 optimal weight: 5.9990 chunk 802 optimal weight: 1.9990 chunk 1211 optimal weight: 20.0000 chunk 1115 optimal weight: 20.0000 chunk 964 optimal weight: 50.0000 chunk 100 optimal weight: 0.9990 chunk 745 optimal weight: 0.7980 chunk 591 optimal weight: 0.5980 overall best weight: 1.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 525 ASN ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 380 ASN A 381 GLN ** A 671 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 417 ASN B 539 ASN B 880 GLN F 120 HIS F 163 ASN F 166 GLN F 293 GLN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 HIS ** O 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1239 GLN I1320 GLN I1327 ASN J 883 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 293 GLN U1067 GLN ** U1145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 217 ASN S 42 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 746 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 533 ASN ** T 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7138 moved from start: 0.4979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 101246 Z= 0.242 Angle : 0.658 16.162 137076 Z= 0.330 Chirality : 0.046 0.317 15058 Planarity : 0.005 0.176 17372 Dihedral : 4.694 54.652 13202 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 16.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.03 % Favored : 95.96 % Rotamer: Outliers : 3.05 % Allowed : 23.59 % Favored : 73.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.08), residues: 11958 helix: 0.74 (0.09), residues: 3334 sheet: -0.48 (0.09), residues: 3042 loop : -1.05 (0.08), residues: 5582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP O 266 HIS 0.011 0.001 HIS P 43 PHE 0.043 0.002 PHE V1109 TYR 0.040 0.001 TYR B 649 ARG 0.019 0.001 ARG G 145 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23916 Ramachandran restraints generated. 11958 Oldfield, 0 Emsley, 11958 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2124 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1786 time to evaluate : 8.416 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: C 218 MET cc_start: 0.2601 (ppp) cc_final: 0.2335 (ppp) REVERT: C 309 TRP cc_start: 0.7326 (OUTLIER) cc_final: 0.7082 (p-90) REVERT: C 389 ASN cc_start: 0.7822 (m-40) cc_final: 0.6787 (p0) REVERT: C 412 MET cc_start: 0.3811 (mmm) cc_final: 0.2803 (mmm) REVERT: C 788 LYS cc_start: 0.8927 (pttt) cc_final: 0.8628 (pttm) REVERT: C 802 GLU cc_start: 0.8481 (tm-30) cc_final: 0.7872 (tm-30) REVERT: C 873 MET cc_start: 0.8009 (mmp) cc_final: 0.7750 (mmt) REVERT: C 1000 GLU cc_start: 0.7485 (pm20) cc_final: 0.7224 (pm20) REVERT: C 1025 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7653 (mtmm) REVERT: C 1075 TYR cc_start: 0.6504 (m-80) cc_final: 0.6261 (m-80) REVERT: E 2 GLN cc_start: 0.8209 (pt0) cc_final: 0.7903 (pm20) REVERT: E 5 ASP cc_start: 0.8420 (p0) cc_final: 0.8119 (p0) REVERT: E 10 ASP cc_start: 0.7775 (t0) cc_final: 0.7402 (t0) REVERT: E 22 ARG cc_start: 0.7942 (mtm-85) cc_final: 0.7625 (mtm-85) REVERT: E 37 LYS cc_start: 0.8331 (pttt) cc_final: 0.7924 (ptmm) REVERT: E 44 ASN cc_start: 0.8414 (t0) cc_final: 0.7959 (m-40) REVERT: E 45 TRP cc_start: 0.7413 (m100) cc_final: 0.6976 (m100) REVERT: E 168 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7527 (t70) REVERT: E 190 GLN cc_start: 0.8285 (pm20) cc_final: 0.8069 (pm20) REVERT: E 226 ARG cc_start: 0.8397 (mtm-85) cc_final: 0.7875 (mtt-85) REVERT: E 246 THR cc_start: 0.8464 (OUTLIER) cc_final: 0.8127 (p) REVERT: E 339 PHE cc_start: 0.7239 (OUTLIER) cc_final: 0.6252 (m-80) REVERT: G 72 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6800 (pt0) REVERT: G 148 LYS cc_start: 0.8605 (mptt) cc_final: 0.7352 (mttt) REVERT: G 153 ASN cc_start: 0.7603 (m-40) cc_final: 0.7231 (m110) REVERT: G 180 ASP cc_start: 0.8310 (t0) cc_final: 0.7303 (p0) REVERT: G 181 MET cc_start: 0.7602 (tmm) cc_final: 0.7352 (tmm) REVERT: G 190 THR cc_start: 0.7452 (p) cc_final: 0.7237 (p) REVERT: G 233 ILE cc_start: 0.7808 (OUTLIER) cc_final: 0.6983 (mp) REVERT: G 378 SER cc_start: 0.7917 (p) cc_final: 0.7606 (t) REVERT: G 379 ASN cc_start: 0.8805 (t0) cc_final: 0.8582 (t0) REVERT: G 387 MET cc_start: 0.7179 (ttt) cc_final: 0.6888 (ttt) REVERT: G 393 ILE cc_start: 0.8486 (OUTLIER) cc_final: 0.8050 (mp) REVERT: G 416 SER cc_start: 0.8704 (m) cc_final: 0.8201 (p) REVERT: G 501 LYS cc_start: 0.8705 (mmtt) cc_final: 0.8381 (mmpt) REVERT: G 531 ASP cc_start: 0.8439 (t0) cc_final: 0.8090 (t0) REVERT: G 561 MET cc_start: 0.8686 (ptp) cc_final: 0.8349 (ttt) REVERT: G 606 LYS cc_start: 0.8635 (tppt) cc_final: 0.8395 (tppt) REVERT: G 607 ILE cc_start: 0.8721 (mm) cc_final: 0.8425 (mm) REVERT: G 609 LYS cc_start: 0.8503 (mttt) cc_final: 0.8169 (tptp) REVERT: G 652 LYS cc_start: 0.8849 (mttt) cc_final: 0.8394 (mmpt) REVERT: G 655 ILE cc_start: 0.8549 (mt) cc_final: 0.8331 (mt) REVERT: G 861 SER cc_start: 0.8441 (m) cc_final: 0.8079 (t) REVERT: H 46 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.7869 (tt) REVERT: H 47 ASP cc_start: 0.7722 (m-30) cc_final: 0.7435 (m-30) REVERT: H 84 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7326 (tm-30) REVERT: H 91 GLN cc_start: 0.8372 (tp-100) cc_final: 0.7937 (tp-100) REVERT: H 112 TYR cc_start: 0.8147 (m-10) cc_final: 0.7692 (m-80) REVERT: H 186 LYS cc_start: 0.7418 (ttpt) cc_final: 0.7146 (ptpp) REVERT: H 245 LYS cc_start: 0.8177 (mtpt) cc_final: 0.7923 (mtpt) REVERT: H 282 LYS cc_start: 0.8274 (tttt) cc_final: 0.8041 (ttpt) REVERT: A 166 TYR cc_start: 0.7687 (m-10) cc_final: 0.7434 (m-10) REVERT: A 168 PHE cc_start: 0.6898 (p90) cc_final: 0.6614 (p90) REVERT: A 349 TYR cc_start: 0.7869 (m-80) cc_final: 0.7527 (m-80) REVERT: A 368 HIS cc_start: 0.4301 (OUTLIER) cc_final: 0.3925 (m-70) REVERT: A 435 LYS cc_start: 0.7391 (mmtm) cc_final: 0.6833 (mmtm) REVERT: A 450 LYS cc_start: 0.7722 (OUTLIER) cc_final: 0.7301 (pptt) REVERT: A 542 ASN cc_start: 0.7506 (t0) cc_final: 0.6967 (t0) REVERT: A 549 GLN cc_start: 0.7924 (pm20) cc_final: 0.7405 (pm20) REVERT: A 705 ARG cc_start: 0.7915 (ttp-110) cc_final: 0.7611 (ttp-110) REVERT: A 885 LYS cc_start: 0.7975 (tttm) cc_final: 0.7664 (pptt) REVERT: A 1275 MET cc_start: 0.8228 (tpp) cc_final: 0.8021 (mmm) REVERT: A 1327 ASN cc_start: 0.8425 (t0) cc_final: 0.8027 (t0) REVERT: B 27 GLU cc_start: 0.7636 (pt0) cc_final: 0.7321 (pt0) REVERT: B 37 ASN cc_start: 0.7763 (t0) cc_final: 0.7447 (t0) REVERT: B 50 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8052 (mtmt) REVERT: B 57 CYS cc_start: 0.8378 (t) cc_final: 0.8084 (p) REVERT: B 62 GLU cc_start: 0.8018 (mp0) cc_final: 0.7567 (mp0) REVERT: B 64 GLU cc_start: 0.7359 (pt0) cc_final: 0.7023 (pt0) REVERT: B 73 LYS cc_start: 0.8551 (tttt) cc_final: 0.8238 (tttp) REVERT: B 154 SER cc_start: 0.8639 (t) cc_final: 0.8422 (t) REVERT: B 205 SER cc_start: 0.8397 (OUTLIER) cc_final: 0.8176 (m) REVERT: B 220 LYS cc_start: 0.8400 (mtmm) cc_final: 0.7696 (tptm) REVERT: B 561 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7820 (ttp) REVERT: B 565 ASP cc_start: 0.8261 (t0) cc_final: 0.7986 (t0) REVERT: B 605 GLU cc_start: 0.7964 (tp30) cc_final: 0.7650 (tm-30) REVERT: B 652 LYS cc_start: 0.9009 (mmmm) cc_final: 0.8622 (mmmm) REVERT: B 687 LYS cc_start: 0.8676 (tptt) cc_final: 0.8406 (tptt) REVERT: B 691 ARG cc_start: 0.8215 (mtt180) cc_final: 0.7717 (mpt-90) REVERT: B 709 ASN cc_start: 0.6964 (m110) cc_final: 0.6425 (t0) REVERT: B 722 GLU cc_start: 0.7761 (pp20) cc_final: 0.7491 (pp20) REVERT: B 745 TYR cc_start: 0.8312 (OUTLIER) cc_final: 0.7635 (t80) REVERT: B 872 ILE cc_start: 0.8237 (OUTLIER) cc_final: 0.7995 (pp) REVERT: B 997 LYS cc_start: 0.8259 (OUTLIER) cc_final: 0.7792 (tmmt) REVERT: B 1022 ASP cc_start: 0.8563 (t0) cc_final: 0.8086 (t0) REVERT: D 22 ARG cc_start: 0.7963 (ttp80) cc_final: 0.7674 (mtm-85) REVERT: D 24 VAL cc_start: 0.8783 (OUTLIER) cc_final: 0.8472 (t) REVERT: D 56 SER cc_start: 0.9063 (m) cc_final: 0.8815 (t) REVERT: D 229 GLN cc_start: 0.8612 (OUTLIER) cc_final: 0.8411 (mt0) REVERT: D 244 LYS cc_start: 0.8112 (ttpt) cc_final: 0.7797 (ttmm) REVERT: D 340 LYS cc_start: 0.8149 (mmtt) cc_final: 0.7869 (mmtt) REVERT: F 2 GLN cc_start: 0.8417 (pm20) cc_final: 0.7728 (pm20) REVERT: F 135 ARG cc_start: 0.7524 (OUTLIER) cc_final: 0.6265 (mpt-90) REVERT: F 189 GLU cc_start: 0.6728 (tp30) cc_final: 0.6454 (mm-30) REVERT: F 198 LYS cc_start: 0.8447 (mppt) cc_final: 0.8043 (mptt) REVERT: F 239 ARG cc_start: 0.7633 (mmt90) cc_final: 0.7258 (mmm-85) REVERT: Q 144 MET cc_start: 0.5787 (mmm) cc_final: 0.5513 (mmm) REVERT: Q 252 ARG cc_start: 0.4927 (pmt-80) cc_final: 0.3765 (mmt-90) REVERT: Q 273 TYR cc_start: 0.4926 (OUTLIER) cc_final: 0.4297 (m-80) REVERT: Q 390 PHE cc_start: 0.7779 (t80) cc_final: 0.7492 (t80) REVERT: Q 437 ILE cc_start: 0.4978 (mt) cc_final: 0.4777 (mt) REVERT: Q 802 GLU cc_start: 0.8438 (tm-30) cc_final: 0.7827 (tm-30) REVERT: Q 870 MET cc_start: 0.8037 (mmm) cc_final: 0.7822 (tpt) REVERT: Q 1002 LEU cc_start: 0.8481 (mm) cc_final: 0.8256 (mp) REVERT: Q 1018 LEU cc_start: 0.7511 (OUTLIER) cc_final: 0.7305 (mm) REVERT: Q 1075 TYR cc_start: 0.6395 (m-80) cc_final: 0.5997 (m-80) REVERT: M 31 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7862 (mm110) REVERT: M 37 LYS cc_start: 0.8376 (pttt) cc_final: 0.8100 (pttt) REVERT: M 90 GLN cc_start: 0.8703 (tm-30) cc_final: 0.8162 (tm-30) REVERT: M 298 SER cc_start: 0.7958 (p) cc_final: 0.7634 (m) REVERT: M 299 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7215 (mm-30) REVERT: M 339 PHE cc_start: 0.7047 (OUTLIER) cc_final: 0.5527 (m-80) REVERT: O 3 LEU cc_start: 0.8311 (mt) cc_final: 0.8055 (mt) REVERT: O 60 TYR cc_start: 0.7661 (p90) cc_final: 0.7163 (p90) REVERT: O 80 PHE cc_start: 0.7768 (p90) cc_final: 0.6808 (p90) REVERT: O 165 MET cc_start: 0.7680 (tmm) cc_final: 0.7463 (tmt) REVERT: O 171 LYS cc_start: 0.7536 (pmtt) cc_final: 0.7114 (pmtt) REVERT: O 209 LEU cc_start: 0.7192 (OUTLIER) cc_final: 0.6963 (mt) REVERT: O 374 TYR cc_start: 0.8366 (m-80) cc_final: 0.8023 (m-80) REVERT: O 379 ASN cc_start: 0.8758 (t0) cc_final: 0.8541 (t0) REVERT: O 416 SER cc_start: 0.8769 (m) cc_final: 0.8268 (p) REVERT: O 531 ASP cc_start: 0.8291 (t0) cc_final: 0.7936 (t0) REVERT: O 551 ILE cc_start: 0.8837 (OUTLIER) cc_final: 0.8545 (mp) REVERT: O 606 LYS cc_start: 0.8884 (tppt) cc_final: 0.8495 (tppt) REVERT: O 609 LYS cc_start: 0.8809 (mttt) cc_final: 0.8473 (mttm) REVERT: O 652 LYS cc_start: 0.8731 (mttt) cc_final: 0.8323 (mmpt) REVERT: O 655 ILE cc_start: 0.8613 (mt) cc_final: 0.8307 (mt) REVERT: O 658 LYS cc_start: 0.9074 (mmtm) cc_final: 0.8869 (mmtm) REVERT: O 729 ARG cc_start: 0.7820 (mtt90) cc_final: 0.7444 (mtt90) REVERT: O 793 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8478 (p) REVERT: O 806 LYS cc_start: 0.8506 (tptt) cc_final: 0.8265 (tppt) REVERT: O 889 ASN cc_start: 0.5654 (OUTLIER) cc_final: 0.4916 (t0) REVERT: O 1023 ARG cc_start: 0.8029 (mmm160) cc_final: 0.7811 (mmm160) REVERT: P 84 GLU cc_start: 0.7785 (tm-30) cc_final: 0.7340 (tm-30) REVERT: P 126 SER cc_start: 0.7898 (p) cc_final: 0.7515 (m) REVERT: P 142 ASP cc_start: 0.7217 (p0) cc_final: 0.6659 (p0) REVERT: P 188 ASN cc_start: 0.8956 (t0) cc_final: 0.8748 (t0) REVERT: P 246 THR cc_start: 0.8414 (t) cc_final: 0.8175 (p) REVERT: P 253 PHE cc_start: 0.7987 (m-80) cc_final: 0.7420 (m-80) REVERT: I 168 PHE cc_start: 0.6203 (p90) cc_final: 0.5782 (p90) REVERT: I 268 MET cc_start: 0.6648 (ttp) cc_final: 0.6334 (ttp) REVERT: I 346 ASP cc_start: 0.8342 (t70) cc_final: 0.7247 (m-30) REVERT: I 377 TRP cc_start: 0.4734 (OUTLIER) cc_final: 0.3708 (m100) REVERT: I 435 LYS cc_start: 0.7043 (mmtm) cc_final: 0.6393 (mmtm) REVERT: I 450 LYS cc_start: 0.7630 (pttm) cc_final: 0.7232 (pptt) REVERT: I 501 ASP cc_start: 0.7622 (p0) cc_final: 0.7272 (p0) REVERT: I 549 GLN cc_start: 0.7523 (pm20) cc_final: 0.6672 (pm20) REVERT: I 676 LYS cc_start: 0.8051 (tmtt) cc_final: 0.7562 (mptm) REVERT: I 705 ARG cc_start: 0.7908 (ttp-110) cc_final: 0.7516 (ttp-110) REVERT: I 708 LYS cc_start: 0.8282 (mptm) cc_final: 0.7813 (mptm) REVERT: I 843 LYS cc_start: 0.8708 (mmtm) cc_final: 0.8495 (mmmm) REVERT: I 1275 MET cc_start: 0.8314 (tpp) cc_final: 0.8085 (mmt) REVERT: J 37 ASN cc_start: 0.7694 (t0) cc_final: 0.7276 (t0) REVERT: J 57 CYS cc_start: 0.8328 (t) cc_final: 0.8053 (p) REVERT: J 62 GLU cc_start: 0.8035 (mp0) cc_final: 0.7486 (mp0) REVERT: J 67 MET cc_start: 0.8070 (OUTLIER) cc_final: 0.7850 (ttp) REVERT: J 73 LYS cc_start: 0.8637 (tttt) cc_final: 0.8374 (tttm) REVERT: J 220 LYS cc_start: 0.8507 (mtmm) cc_final: 0.7857 (tptp) REVERT: J 300 ARG cc_start: 0.7970 (mmt180) cc_final: 0.7597 (mmt90) REVERT: J 304 ASN cc_start: 0.8457 (m110) cc_final: 0.8172 (m110) REVERT: J 373 ASP cc_start: 0.8521 (t0) cc_final: 0.8289 (t0) REVERT: J 408 ASN cc_start: 0.8168 (t0) cc_final: 0.7943 (t0) REVERT: J 561 MET cc_start: 0.7731 (mmt) cc_final: 0.7358 (mtp) REVERT: J 634 ARG cc_start: 0.7891 (mmm-85) cc_final: 0.7664 (mmm160) REVERT: J 719 MET cc_start: 0.7562 (mmm) cc_final: 0.7181 (tpp) REVERT: J 722 GLU cc_start: 0.7479 (pp20) cc_final: 0.7132 (pp20) REVERT: J 865 THR cc_start: 0.8590 (m) cc_final: 0.8381 (p) REVERT: J 882 GLN cc_start: 0.7799 (mm110) cc_final: 0.7523 (mm110) REVERT: J 1022 ASP cc_start: 0.8571 (t0) cc_final: 0.8130 (t0) REVERT: L 22 ARG cc_start: 0.7847 (mtm-85) cc_final: 0.7309 (mtm-85) REVERT: L 56 SER cc_start: 0.9021 (m) cc_final: 0.8787 (t) REVERT: L 96 ARG cc_start: 0.8001 (mtm180) cc_final: 0.7756 (mtm110) REVERT: L 229 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.7828 (mt0) REVERT: L 306 GLU cc_start: 0.8051 (mt-10) cc_final: 0.7844 (mt-10) REVERT: L 327 LYS cc_start: 0.8262 (mttm) cc_final: 0.7962 (mmpt) REVERT: N 198 LYS cc_start: 0.8187 (mppt) cc_final: 0.7843 (mptt) REVERT: N 321 SER cc_start: 0.8363 (m) cc_final: 0.7787 (p) REVERT: N 340 LYS cc_start: 0.7734 (ttmm) cc_final: 0.7433 (ttmm) REVERT: U 373 MET cc_start: -0.1198 (mtt) cc_final: -0.1906 (mtt) REVERT: U 421 GLU cc_start: 0.7522 (tm-30) cc_final: 0.6540 (pm20) REVERT: U 532 MET cc_start: -0.1967 (tmm) cc_final: -0.2554 (ttm) REVERT: U 556 PHE cc_start: 0.0271 (m-80) cc_final: -0.0006 (m-80) REVERT: U 638 LEU cc_start: -0.2839 (OUTLIER) cc_final: -0.3172 (mt) REVERT: U 778 HIS cc_start: 0.5515 (t70) cc_final: 0.5143 (t70) REVERT: U 844 TYR cc_start: 0.6933 (m-10) cc_final: 0.6537 (m-10) REVERT: U 965 LYS cc_start: 0.7668 (mtpt) cc_final: 0.7394 (mtpp) REVERT: U 970 GLU cc_start: 0.7877 (tt0) cc_final: 0.7546 (tt0) REVERT: U 1075 GLU cc_start: 0.6321 (tp30) cc_final: 0.5377 (tp30) REVERT: U 1077 GLU cc_start: 0.7406 (mp0) cc_final: 0.6595 (mp0) REVERT: U 1100 ILE cc_start: 0.8388 (mm) cc_final: 0.8161 (mm) REVERT: U 1101 LEU cc_start: 0.9181 (tp) cc_final: 0.8838 (pp) REVERT: U 1106 LEU cc_start: 0.8291 (pp) cc_final: 0.8018 (pp) REVERT: U 1116 GLU cc_start: 0.7903 (mp0) cc_final: 0.7681 (pm20) REVERT: U 1122 GLU cc_start: 0.8434 (mp0) cc_final: 0.8223 (mp0) REVERT: U 1124 ILE cc_start: 0.7340 (OUTLIER) cc_final: 0.7069 (mm) REVERT: W 445 LEU cc_start: 0.5376 (tp) cc_final: 0.4946 (tm) REVERT: W 446 PHE cc_start: 0.5566 (m-80) cc_final: 0.5287 (m-80) REVERT: W 465 MET cc_start: 0.0621 (OUTLIER) cc_final: 0.0257 (mmt) REVERT: W 939 MET cc_start: -0.3790 (mtt) cc_final: -0.4685 (ptp) REVERT: W 1094 MET cc_start: 0.1284 (mtp) cc_final: 0.1007 (mtp) REVERT: W 1575 MET cc_start: 0.3360 (mtp) cc_final: 0.3098 (mtp) REVERT: S 44 ASN cc_start: 0.7613 (m-40) cc_final: 0.7335 (t0) REVERT: S 95 PHE cc_start: 0.6228 (m-80) cc_final: 0.5265 (m-80) REVERT: S 114 MET cc_start: -0.1136 (mtp) cc_final: -0.1358 (mtm) REVERT: S 460 MET cc_start: 0.7476 (mmm) cc_final: 0.7218 (mmm) REVERT: S 465 ASN cc_start: 0.6975 (t0) cc_final: 0.6732 (t0) REVERT: S 486 TYR cc_start: 0.4069 (OUTLIER) cc_final: 0.3009 (m-80) REVERT: V 539 MET cc_start: 0.2188 (mtp) cc_final: 0.0058 (tmm) REVERT: V 540 ASN cc_start: 0.4750 (p0) cc_final: 0.4017 (m-40) REVERT: V 549 ARG cc_start: 0.4196 (mmm160) cc_final: 0.3761 (mmm160) REVERT: V 659 MET cc_start: 0.4222 (tpt) cc_final: 0.3367 (pmm) REVERT: V 919 LYS cc_start: 0.7560 (mmmm) cc_final: 0.7094 (mmmm) REVERT: V 971 ASP cc_start: 0.8151 (m-30) cc_final: 0.7463 (m-30) REVERT: V 974 LYS cc_start: 0.8514 (tmtt) cc_final: 0.8145 (tptt) REVERT: V 1075 GLU cc_start: 0.6834 (tp30) cc_final: 0.6462 (mm-30) REVERT: V 1087 LEU cc_start: 0.8824 (mt) cc_final: 0.8594 (mt) REVERT: V 1101 LEU cc_start: 0.8758 (tm) cc_final: 0.8335 (pp) REVERT: X 437 MET cc_start: -0.1314 (tmt) cc_final: -0.1545 (tpt) REVERT: X 492 LEU cc_start: 0.4764 (OUTLIER) cc_final: 0.4173 (tp) REVERT: X 527 MET cc_start: 0.5441 (tpp) cc_final: 0.5083 (tpp) REVERT: X 942 MET cc_start: -0.3314 (ptt) cc_final: -0.4307 (ttp) REVERT: X 1409 MET cc_start: 0.1240 (ttt) cc_final: 0.0877 (ttt) REVERT: X 1460 TYR cc_start: 0.7036 (t80) cc_final: 0.6414 (t80) REVERT: X 1487 MET cc_start: -0.1968 (pmm) cc_final: -0.3123 (ptp) REVERT: X 1575 MET cc_start: -0.1576 (mtp) cc_final: -0.1804 (mtp) REVERT: T 57 CYS cc_start: 0.3254 (m) cc_final: 0.2502 (m) REVERT: T 114 MET cc_start: -0.0850 (tpt) cc_final: -0.2228 (ppp) REVERT: T 220 GLU cc_start: 0.0769 (mp0) cc_final: -0.0200 (mm-30) REVERT: T 460 MET cc_start: 0.7436 (mmm) cc_final: 0.7084 (mmm) outliers start: 338 outliers final: 247 residues processed: 1973 average time/residue: 1.6187 time to fit residues: 4485.4453 Evaluate side-chains 2017 residues out of total 11084 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 1734 time to evaluate : 8.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 SER Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 309 TRP Chi-restraints excluded: chain C residue 786 ASP Chi-restraints excluded: chain C residue 795 LEU Chi-restraints excluded: chain C residue 835 SER Chi-restraints excluded: chain C residue 1003 HIS Chi-restraints excluded: chain C residue 1005 ASP Chi-restraints excluded: chain C residue 1010 TYR Chi-restraints excluded: chain C residue 1023 ILE Chi-restraints excluded: chain C residue 1025 LYS Chi-restraints excluded: chain C residue 1054 THR Chi-restraints excluded: chain C residue 1055 ASP Chi-restraints excluded: chain C residue 1060 TYR Chi-restraints excluded: chain C residue 1138 CYS Chi-restraints excluded: chain E residue 26 THR Chi-restraints excluded: chain E residue 46 GLU Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 78 ASP Chi-restraints excluded: chain E residue 102 CYS Chi-restraints excluded: chain E residue 152 SER Chi-restraints excluded: chain E residue 168 ASP Chi-restraints excluded: chain E residue 172 SER Chi-restraints excluded: chain E residue 199 ASP Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain E residue 339 PHE Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 49 VAL Chi-restraints excluded: chain G residue 72 GLU Chi-restraints excluded: chain G residue 197 TYR Chi-restraints excluded: chain G residue 212 THR Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 ILE Chi-restraints excluded: chain G residue 240 LEU Chi-restraints excluded: chain G residue 244 ILE Chi-restraints excluded: chain G residue 304 ASN Chi-restraints excluded: chain G residue 393 ILE Chi-restraints excluded: chain G residue 420 ASN Chi-restraints excluded: chain G residue 516 SER Chi-restraints excluded: chain G residue 527 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain G residue 670 VAL Chi-restraints excluded: chain G residue 745 TYR Chi-restraints excluded: chain G residue 765 THR Chi-restraints excluded: chain G residue 774 THR Chi-restraints excluded: chain G residue 949 SER Chi-restraints excluded: chain G residue 1026 VAL Chi-restraints excluded: chain G residue 1032 CYS Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 157 THR Chi-restraints excluded: chain H residue 195 VAL Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 228 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 350 LEU Chi-restraints excluded: chain A residue 368 HIS Chi-restraints excluded: chain A residue 442 TYR Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 868 THR Chi-restraints excluded: chain A residue 1156 ASP Chi-restraints excluded: chain A residue 1184 ILE Chi-restraints excluded: chain A residue 1190 THR Chi-restraints excluded: chain A residue 1216 LEU Chi-restraints excluded: chain A residue 1229 PHE Chi-restraints excluded: chain A residue 1254 THR Chi-restraints excluded: chain A residue 1308 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 165 MET Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 219 THR Chi-restraints excluded: chain B residue 238 THR Chi-restraints excluded: chain B residue 251 ASP Chi-restraints excluded: chain B residue 310 SER Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 335 CYS Chi-restraints excluded: chain B residue 367 ASP Chi-restraints excluded: chain B residue 393 ILE Chi-restraints excluded: chain B residue 539 ASN Chi-restraints excluded: chain B residue 561 MET Chi-restraints excluded: chain B residue 574 ILE Chi-restraints excluded: chain B residue 604 MET Chi-restraints excluded: chain B residue 730 VAL Chi-restraints excluded: chain B residue 738 ASN Chi-restraints excluded: chain B residue 745 TYR Chi-restraints excluded: chain B residue 757 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 872 ILE Chi-restraints excluded: chain B residue 968 VAL Chi-restraints excluded: chain B residue 997 LYS Chi-restraints excluded: chain D residue 24 VAL Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 102 CYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 155 LYS Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 192 ILE Chi-restraints excluded: chain D residue 229 GLN Chi-restraints excluded: chain D residue 298 SER Chi-restraints excluded: chain D residue 299 GLU Chi-restraints excluded: chain D residue 301 ASP Chi-restraints excluded: chain D residue 321 SER Chi-restraints excluded: chain F residue 65 SER Chi-restraints excluded: chain F residue 135 ARG Chi-restraints excluded: chain F residue 170 CYS Chi-restraints excluded: chain F residue 185 VAL Chi-restraints excluded: chain F residue 235 CYS Chi-restraints excluded: chain F residue 304 ASN Chi-restraints excluded: chain F residue 343 SER Chi-restraints excluded: chain Q residue 19 LEU Chi-restraints excluded: chain Q residue 40 VAL Chi-restraints excluded: chain Q residue 180 ASN Chi-restraints excluded: chain Q residue 273 TYR Chi-restraints excluded: chain Q residue 308 LEU Chi-restraints excluded: chain Q residue 309 TRP Chi-restraints excluded: chain Q residue 324 PHE Chi-restraints excluded: chain Q residue 362 ASP Chi-restraints excluded: chain Q residue 389 ASN Chi-restraints excluded: chain Q residue 391 VAL Chi-restraints excluded: chain Q residue 775 VAL Chi-restraints excluded: chain Q residue 786 ASP Chi-restraints excluded: chain Q residue 795 LEU Chi-restraints excluded: chain Q residue 835 SER Chi-restraints excluded: chain Q residue 838 ASP Chi-restraints excluded: chain Q residue 1005 ASP Chi-restraints excluded: chain Q residue 1010 TYR Chi-restraints excluded: chain Q residue 1014 ASP Chi-restraints excluded: chain Q residue 1018 LEU Chi-restraints excluded: chain Q residue 1023 ILE Chi-restraints excluded: chain Q residue 1025 LYS Chi-restraints excluded: chain Q residue 1028 THR Chi-restraints excluded: chain Q residue 1054 THR Chi-restraints excluded: chain Q residue 1060 TYR Chi-restraints excluded: chain Q residue 1138 CYS Chi-restraints excluded: chain Q residue 1140 CYS Chi-restraints excluded: chain M residue 26 THR Chi-restraints excluded: chain M residue 31 GLN Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 46 GLU Chi-restraints excluded: chain M residue 58 ILE Chi-restraints excluded: chain M residue 78 ASP Chi-restraints excluded: chain M residue 102 CYS Chi-restraints excluded: chain M residue 138 ASP Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 152 SER Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain M residue 199 ASP Chi-restraints excluded: chain M residue 224 ILE Chi-restraints excluded: chain M residue 239 ARG Chi-restraints excluded: chain M residue 339 PHE Chi-restraints excluded: chain O residue 57 CYS Chi-restraints excluded: chain O residue 206 LEU Chi-restraints excluded: chain O residue 209 LEU Chi-restraints excluded: chain O residue 226 ASP Chi-restraints excluded: chain O residue 233 ILE Chi-restraints excluded: chain O residue 240 LEU Chi-restraints excluded: chain O residue 244 ILE Chi-restraints excluded: chain O residue 369 VAL Chi-restraints excluded: chain O residue 372 PHE Chi-restraints excluded: chain O residue 415 LEU Chi-restraints excluded: chain O residue 417 ASN Chi-restraints excluded: chain O residue 527 VAL Chi-restraints excluded: chain O residue 551 ILE Chi-restraints excluded: chain O residue 638 ILE Chi-restraints excluded: chain O residue 670 VAL Chi-restraints excluded: chain O residue 744 LEU Chi-restraints excluded: chain O residue 765 THR Chi-restraints excluded: chain O residue 793 THR Chi-restraints excluded: chain O residue 804 VAL Chi-restraints excluded: chain O residue 889 ASN Chi-restraints excluded: chain O residue 949 SER Chi-restraints excluded: chain P residue 68 THR Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain P residue 146 ILE Chi-restraints excluded: chain P residue 196 LEU Chi-restraints excluded: chain P residue 199 THR Chi-restraints excluded: chain P residue 228 ASP Chi-restraints excluded: chain P residue 255 ASP Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 HIS Chi-restraints excluded: chain I residue 377 TRP Chi-restraints excluded: chain I residue 437 THR Chi-restraints excluded: chain I residue 453 TYR Chi-restraints excluded: chain I residue 520 ASN Chi-restraints excluded: chain I residue 539 LEU Chi-restraints excluded: chain I residue 545 LEU Chi-restraints excluded: chain I residue 661 ILE Chi-restraints excluded: chain I residue 868 THR Chi-restraints excluded: chain I residue 1184 ILE Chi-restraints excluded: chain I residue 1190 THR Chi-restraints excluded: chain I residue 1216 LEU Chi-restraints excluded: chain I residue 1254 THR Chi-restraints excluded: chain J residue 67 MET Chi-restraints excluded: chain J residue 155 LEU Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 205 SER Chi-restraints excluded: chain J residue 219 THR Chi-restraints excluded: chain J residue 238 THR Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain J residue 293 VAL Chi-restraints excluded: chain J residue 335 CYS Chi-restraints excluded: chain J residue 367 ASP Chi-restraints excluded: chain J residue 605 GLU Chi-restraints excluded: chain J residue 608 ILE Chi-restraints excluded: chain J residue 635 LEU Chi-restraints excluded: chain J residue 644 LEU Chi-restraints excluded: chain J residue 681 ILE Chi-restraints excluded: chain J residue 745 TYR Chi-restraints excluded: chain J residue 764 ASP Chi-restraints excluded: chain J residue 768 THR Chi-restraints excluded: chain J residue 888 ILE Chi-restraints excluded: chain J residue 968 VAL Chi-restraints excluded: chain J residue 972 THR Chi-restraints excluded: chain J residue 1018 GLU Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 28 SER Chi-restraints excluded: chain L residue 76 SER Chi-restraints excluded: chain L residue 107 SER Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 155 LYS Chi-restraints excluded: chain L residue 159 ILE Chi-restraints excluded: chain L residue 192 ILE Chi-restraints excluded: chain L residue 229 GLN Chi-restraints excluded: chain L residue 293 GLN Chi-restraints excluded: chain L residue 299 GLU Chi-restraints excluded: chain L residue 301 ASP Chi-restraints excluded: chain L residue 321 SER Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 65 SER Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 192 ILE Chi-restraints excluded: chain N residue 193 ILE Chi-restraints excluded: chain N residue 208 LEU Chi-restraints excluded: chain N residue 235 CYS Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 436 VAL Chi-restraints excluded: chain U residue 638 LEU Chi-restraints excluded: chain U residue 840 LEU Chi-restraints excluded: chain U residue 1067 GLN Chi-restraints excluded: chain U residue 1124 ILE Chi-restraints excluded: chain U residue 1128 ASP Chi-restraints excluded: chain W residue 311 ILE Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 343 THR Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 463 LEU Chi-restraints excluded: chain W residue 465 MET Chi-restraints excluded: chain W residue 919 VAL Chi-restraints excluded: chain S residue 100 GLU Chi-restraints excluded: chain S residue 348 ASN Chi-restraints excluded: chain S residue 475 PHE Chi-restraints excluded: chain S residue 486 TYR Chi-restraints excluded: chain S residue 591 VAL Chi-restraints excluded: chain S residue 594 SER Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 646 ILE Chi-restraints excluded: chain V residue 751 LEU Chi-restraints excluded: chain V residue 911 PHE Chi-restraints excluded: chain V residue 1113 VAL Chi-restraints excluded: chain X residue 233 VAL Chi-restraints excluded: chain X residue 311 ILE Chi-restraints excluded: chain X residue 371 MET Chi-restraints excluded: chain X residue 492 LEU Chi-restraints excluded: chain X residue 535 LEU Chi-restraints excluded: chain X residue 866 LEU Chi-restraints excluded: chain X residue 994 ILE Chi-restraints excluded: chain X residue 1022 VAL Chi-restraints excluded: chain X residue 1434 LEU Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 63 PHE Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain T residue 239 VAL Chi-restraints excluded: chain T residue 294 ILE Chi-restraints excluded: chain T residue 591 VAL Chi-restraints excluded: chain T residue 594 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1216 random chunks: chunk 766 optimal weight: 1.9990 chunk 1027 optimal weight: 10.0000 chunk 295 optimal weight: 0.0020 chunk 889 optimal weight: 6.9990 chunk 142 optimal weight: 0.5980 chunk 268 optimal weight: 3.9990 chunk 966 optimal weight: 40.0000 chunk 404 optimal weight: 5.9990 chunk 992 optimal weight: 7.9990 chunk 122 optimal weight: 10.0000 chunk 177 optimal weight: 0.7980 overall best weight: 1.4792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 525 ASN ** C 807 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 163 ASN ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 321 HIS ** G 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 886 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 671 ASN ** A1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1239 GLN B 149 GLN B 417 ASN B 539 ASN B 880 GLN F 120 HIS F 166 GLN F 293 GLN ** Q 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 865 GLN Q1027 GLN ** M 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 671 ASN I 706 GLN ** I1183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1239 GLN I1320 GLN I1327 ASN ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 293 GLN ** U1145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 217 ASN W1046 HIS ** W1375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 42 ASN S 48 ASN ** S 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 402 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4701 r_free = 0.4701 target = 0.204005 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4190 r_free = 0.4190 target = 0.155198 restraints weight = 191718.297| |-----------------------------------------------------------------------------| r_work (start): 0.4061 rms_B_bonded: 4.49 r_work: 0.3906 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work (final): 0.3906 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7307 moved from start: 0.5078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 101246 Z= 0.293 Angle : 0.682 15.782 137076 Z= 0.342 Chirality : 0.047 0.350 15058 Planarity : 0.005 0.142 17372 Dihedral : 4.739 56.522 13202 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 17.03 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.47 % Favored : 95.52 % Rotamer: Outliers : 3.12 % Allowed : 23.81 % Favored : 73.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.08), residues: 11958 helix: 0.68 (0.09), residues: 3342 sheet: -0.51 (0.09), residues: 3030 loop : -1.08 (0.08), residues: 5586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP M 45 HIS 0.010 0.001 HIS P 43 PHE 0.055 0.002 PHE B 761 TYR 0.041 0.002 TYR B 649 ARG 0.021 0.001 ARG B 729 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 66574.14 seconds wall clock time: 1148 minutes 27.75 seconds (68907.75 seconds total)