Starting phenix.real_space_refine on Wed May 21 15:52:55 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.cif Found real_map, /net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.map" model { file = "/net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8uii_42295/05_2025/8uii_42295.cif" } resolution = 3.04 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.059 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: 6 Type Number sf(0) Gaussians P 14 5.49 5 Mg 4 5.21 5 S 145 5.16 5 C 13664 2.51 5 N 3687 2.21 5 O 4190 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 40 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 21704 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 5117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 641, 5117 Classifications: {'peptide': 641} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 619} Chain breaks: 5 Chain: "B" Number of atoms: 2514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 319, 2514 Classifications: {'peptide': 319} Link IDs: {'PTRANS': 13, 'TRANS': 305} Chain: "C" Number of atoms: 2582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2582 Classifications: {'peptide': 324} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 311} Chain: "D" Number of atoms: 2536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 328, 2536 Classifications: {'peptide': 328} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 314} Chain: "E" Number of atoms: 2773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2773 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 15, 'TRANS': 332} Chain: "F" Number of atoms: 2009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 2009 Classifications: {'peptide': 261} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 253} Chain: "G" Number of atoms: 2009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 2009 Classifications: {'peptide': 261} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 253} Chain: "H" Number of atoms: 2009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 2009 Classifications: {'peptide': 261} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 253} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 11.31, per 1000 atoms: 0.52 Number of scatterers: 21704 At special positions: 0 Unit cell: (127.512, 123.372, 144.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 145 16.00 P 14 15.00 Mg 4 11.99 O 4190 8.00 N 3687 7.00 C 13664 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 - 3.00 Amino acid : True - 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: 5.34 Conformation dependent library (CDL) restraints added in 3.1 seconds 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5218 Finding SS restraints... Secondary structure from input PDB file: 118 helices and 14 sheets defined 51.1% alpha, 14.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.27 Creating SS restraints... Processing helix chain 'A' and resid 877 through 881 removed outlier: 3.659A pdb=" N CYS A 881 " --> pdb=" O ASP A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 890 through 895 Processing helix chain 'A' and resid 940 through 955 Processing helix chain 'A' and resid 963 through 972 Processing helix chain 'A' and resid 1053 through 1058 Processing helix chain 'A' and resid 1069 through 1098 Processing helix chain 'A' and resid 1137 through 1149 Processing helix chain 'A' and resid 1163 through 1177 removed outlier: 6.193A pdb=" N GLU A1173 " --> pdb=" O SER A1169 " (cutoff:3.500A) removed outlier: 5.911A pdb=" N ALA A1174 " --> pdb=" O GLN A1170 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N THR A1175 " --> pdb=" O LEU A1171 " (cutoff:3.500A) Processing helix chain 'A' and resid 1316 through 1327 Processing helix chain 'A' and resid 1340 through 1345 removed outlier: 3.722A pdb=" N MET A1344 " --> pdb=" O THR A1340 " (cutoff:3.500A) Processing helix chain 'A' and resid 1358 through 1373 removed outlier: 3.594A pdb=" N VAL A1362 " --> pdb=" O SER A1358 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU A1373 " --> pdb=" O ILE A1369 " (cutoff:3.500A) Processing helix chain 'A' and resid 1378 through 1389 removed outlier: 3.715A pdb=" N PHE A1382 " --> pdb=" O ASP A1378 " (cutoff:3.500A) Processing helix chain 'A' and resid 1392 through 1406 Processing helix chain 'A' and resid 1457 through 1463 removed outlier: 3.818A pdb=" N THR A1461 " --> pdb=" O GLY A1457 " (cutoff:3.500A) Processing helix chain 'A' and resid 1474 through 1481 Processing helix chain 'A' and resid 1485 through 1501 Processing helix chain 'A' and resid 1505 through 1510 Processing helix chain 'A' and resid 1510 through 1515 Processing helix chain 'A' and resid 1633 through 1663 removed outlier: 3.805A pdb=" N LEU A1641 " --> pdb=" O LYS A1637 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N VAL A1642 " --> pdb=" O CYS A1638 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU A1663 " --> pdb=" O LEU A1659 " (cutoff:3.500A) Processing helix chain 'A' and resid 1698 through 1729 removed outlier: 3.580A pdb=" N SER A1702 " --> pdb=" O ASP A1698 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLY A1706 " --> pdb=" O SER A1702 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N GLU A1707 " --> pdb=" O GLN A1703 " (cutoff:3.500A) Processing helix chain 'A' and resid 1730 through 1737 removed outlier: 3.817A pdb=" N CYS A1734 " --> pdb=" O THR A1730 " (cutoff:3.500A) Processing helix chain 'A' and resid 1741 through 1746 Processing helix chain 'A' and resid 1764 through 1779 Processing helix chain 'A' and resid 1783 through 1787 removed outlier: 4.314A pdb=" N TYR A1786 " --> pdb=" O SER A1783 " (cutoff:3.500A) Processing helix chain 'A' and resid 1790 through 1814 removed outlier: 4.727A pdb=" N LEU A1798 " --> pdb=" O ILE A1794 " (cutoff:3.500A) Proline residue: A1799 - end of helix Processing helix chain 'A' and resid 1817 through 1821 Processing helix chain 'A' and resid 1822 through 1827 Processing helix chain 'A' and resid 1832 through 1840 Processing helix chain 'B' and resid 37 through 42 Processing helix chain 'B' and resid 53 through 67 Processing helix chain 'B' and resid 81 through 95 Processing helix chain 'B' and resid 97 through 101 Processing helix chain 'B' and resid 112 through 126 removed outlier: 3.833A pdb=" N ILE B 120 " --> pdb=" O VAL B 116 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LYS B 121 " --> pdb=" O ARG B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 143 through 146 Processing helix chain 'B' and resid 147 through 154 Processing helix chain 'B' and resid 156 through 161 removed outlier: 3.901A pdb=" N TYR B 161 " --> pdb=" O THR B 157 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 177 Processing helix chain 'B' and resid 178 through 184 removed outlier: 3.620A pdb=" N ARG B 184 " --> pdb=" O PRO B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 194 through 208 Processing helix chain 'B' and resid 214 through 225 Processing helix chain 'B' and resid 228 through 243 Processing helix chain 'B' and resid 247 through 256 Processing helix chain 'B' and resid 259 through 272 Processing helix chain 'B' and resid 274 through 288 Processing helix chain 'B' and resid 291 through 305 removed outlier: 3.719A pdb=" N THR B 305 " --> pdb=" O ARG B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 309 through 330 Processing helix chain 'B' and resid 333 through 350 Processing helix chain 'C' and resid 21 through 26 Processing helix chain 'C' and resid 30 through 34 removed outlier: 3.919A pdb=" N LEU C 34 " --> pdb=" O LEU C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 38 through 50 removed outlier: 3.505A pdb=" N GLU C 50 " --> pdb=" O LYS C 46 " (cutoff:3.500A) Processing helix chain 'C' and resid 65 through 78 Processing helix chain 'C' and resid 82 through 86 Processing helix chain 'C' and resid 97 through 102 removed outlier: 4.098A pdb=" N ILE C 101 " --> pdb=" O GLY C 97 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 111 Processing helix chain 'C' and resid 127 through 130 Processing helix chain 'C' and resid 131 through 145 removed outlier: 4.055A pdb=" N ARG C 140 " --> pdb=" O ASN C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 157 through 161 Processing helix chain 'C' and resid 162 through 169 removed outlier: 3.638A pdb=" N ARG C 168 " --> pdb=" O ALA C 164 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N CYS C 169 " --> pdb=" O LEU C 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 178 through 194 Proline residue: C 184 - end of helix Processing helix chain 'C' and resid 198 through 210 removed outlier: 3.939A pdb=" N SER C 210 " --> pdb=" O VAL C 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 212 through 227 Processing helix chain 'C' and resid 231 through 239 Processing helix chain 'C' and resid 243 through 257 Processing helix chain 'C' and resid 258 through 274 Processing helix chain 'C' and resid 277 through 291 removed outlier: 3.565A pdb=" N LEU C 286 " --> pdb=" O THR C 282 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N HIS C 289 " --> pdb=" O HIS C 285 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG C 290 " --> pdb=" O LEU C 286 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 312 Processing helix chain 'C' and resid 317 through 340 removed outlier: 3.606A pdb=" N PHE C 329 " --> pdb=" O LEU C 325 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N THR C 332 " --> pdb=" O ALA C 328 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASP C 334 " --> pdb=" O GLN C 330 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N LEU C 335 " --> pdb=" O VAL C 331 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 44 Processing helix chain 'D' and resid 56 through 68 Processing helix chain 'D' and resid 83 through 96 Processing helix chain 'D' and resid 116 through 129 Processing helix chain 'D' and resid 152 through 155 Processing helix chain 'D' and resid 156 through 170 removed outlier: 3.643A pdb=" N ARG D 165 " --> pdb=" O ALA D 161 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR D 166 " --> pdb=" O ALA D 162 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 186 Processing helix chain 'D' and resid 187 through 194 removed outlier: 3.732A pdb=" N ARG D 193 " --> pdb=" O PRO D 189 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 219 Processing helix chain 'D' and resid 223 through 235 removed outlier: 3.597A pdb=" N ILE D 227 " --> pdb=" O SER D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 253 removed outlier: 3.792A pdb=" N GLY D 253 " --> pdb=" O THR D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 258 through 266 removed outlier: 3.696A pdb=" N ILE D 262 " --> pdb=" O THR D 258 " (cutoff:3.500A) Processing helix chain 'D' and resid 270 through 284 removed outlier: 3.563A pdb=" N ILE D 274 " --> pdb=" O PRO D 270 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLY D 284 " --> pdb=" O ALA D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 285 through 299 Processing helix chain 'D' and resid 302 through 315 removed outlier: 3.514A pdb=" N LEU D 306 " --> pdb=" O ALA D 302 " (cutoff:3.500A) Processing helix chain 'D' and resid 320 through 340 Processing helix chain 'D' and resid 343 through 361 Processing helix chain 'E' and resid 3 through 8 removed outlier: 3.517A pdb=" N TYR E 8 " --> pdb=" O TRP E 4 " (cutoff:3.500A) Processing helix chain 'E' and resid 19 through 30 removed outlier: 3.819A pdb=" N VAL E 30 " --> pdb=" O LEU E 26 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 60 Processing helix chain 'E' and resid 61 through 65 removed outlier: 4.095A pdb=" N VAL E 64 " --> pdb=" O GLY E 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 96 through 102 removed outlier: 3.500A pdb=" N ALA E 100 " --> pdb=" O PRO E 97 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY E 101 " --> pdb=" O SER E 98 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ASN E 102 " --> pdb=" O ASP E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 122 removed outlier: 3.920A pdb=" N MET E 111 " --> pdb=" O VAL E 107 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU E 112 " --> pdb=" O ILE E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 137 through 140 Processing helix chain 'E' and resid 141 through 155 Processing helix chain 'E' and resid 172 through 177 Processing helix chain 'E' and resid 188 through 202 removed outlier: 3.667A pdb=" N LYS E 202 " --> pdb=" O THR E 198 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 219 Processing helix chain 'E' and resid 222 through 237 Processing helix chain 'E' and resid 249 through 265 removed outlier: 3.625A pdb=" N GLN E 265 " --> pdb=" O ALA E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 267 through 283 Processing helix chain 'E' and resid 287 through 302 Processing helix chain 'E' and resid 306 through 325 removed outlier: 4.183A pdb=" N GLU E 310 " --> pdb=" O GLN E 306 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 348 removed outlier: 4.230A pdb=" N HIS E 331 " --> pdb=" O LYS E 327 " (cutoff:3.500A) Processing helix chain 'F' and resid 8 through 19 removed outlier: 4.467A pdb=" N LEU F 12 " --> pdb=" O GLN F 8 " (cutoff:3.500A) Processing helix chain 'F' and resid 72 through 80 Processing helix chain 'F' and resid 141 through 153 removed outlier: 3.645A pdb=" N HIS F 153 " --> pdb=" O ARG F 149 " (cutoff:3.500A) Processing helix chain 'F' and resid 209 through 216 Processing helix chain 'F' and resid 217 through 222 Proline residue: F 220 - end of helix No H-bonds generated for 'chain 'F' and resid 217 through 222' Processing helix chain 'G' and resid 9 through 17 removed outlier: 3.815A pdb=" N LEU G 16 " --> pdb=" O LEU G 12 " (cutoff:3.500A) Processing helix chain 'G' and resid 18 through 23 removed outlier: 4.238A pdb=" N LEU G 22 " --> pdb=" O ALA G 18 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 80 Processing helix chain 'G' and resid 141 through 155 removed outlier: 3.923A pdb=" N HIS G 153 " --> pdb=" O ARG G 149 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ILE G 154 " --> pdb=" O ASP G 150 " (cutoff:3.500A) Processing helix chain 'G' and resid 209 through 217 Processing helix chain 'G' and resid 218 through 222 removed outlier: 3.646A pdb=" N SER G 222 " --> pdb=" O THR G 219 " (cutoff:3.500A) Processing helix chain 'H' and resid 8 through 19 removed outlier: 4.398A pdb=" N LEU H 12 " --> pdb=" O GLN H 8 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU H 19 " --> pdb=" O VAL H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 57 No H-bonds generated for 'chain 'H' and resid 55 through 57' Processing helix chain 'H' and resid 72 through 79 Processing helix chain 'H' and resid 141 through 153 Processing helix chain 'H' and resid 209 through 217 Processing helix chain 'H' and resid 218 through 222 removed outlier: 3.681A pdb=" N SER H 222 " --> pdb=" O THR H 219 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 872 through 873 removed outlier: 6.218A pdb=" N LEU D 75 " --> pdb=" O PHE D 197 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N LEU D 74 " --> pdb=" O LEU D 178 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N CYS D 180 " --> pdb=" O LEU D 74 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N PHE D 76 " --> pdb=" O CYS D 180 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N VAL D 147 " --> pdb=" O CYS D 177 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N ILE D 179 " --> pdb=" O VAL D 147 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N LEU D 149 " --> pdb=" O ILE D 179 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N LEU D 106 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N ASP D 150 " --> pdb=" O LEU D 106 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N LEU D 108 " --> pdb=" O ASP D 150 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1151 through 1156 removed outlier: 8.603A pdb=" N ILE A1333 " --> pdb=" O SER A1300 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ILE A1302 " --> pdb=" O ILE A1333 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N THR A1335 " --> pdb=" O ILE A1302 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N PHE A1304 " --> pdb=" O THR A1335 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1519 through 1521 Processing sheet with id=AA4, first strand: chain 'A' and resid 1683 through 1685 removed outlier: 4.034A pdb=" N LYS A1683 " --> pdb=" O GLU E 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1683 through 1685 removed outlier: 4.034A pdb=" N LYS A1683 " --> pdb=" O GLU E 83 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N LEU E 38 " --> pdb=" O LEU E 163 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N CYS E 165 " --> pdb=" O LEU E 38 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N VAL E 40 " --> pdb=" O CYS E 165 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LEU E 39 " --> pdb=" O VAL E 182 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 102 through 105 removed outlier: 6.390A pdb=" N ILE B 72 " --> pdb=" O LEU B 169 " (cutoff:3.500A) removed outlier: 7.993A pdb=" N CYS B 171 " --> pdb=" O ILE B 72 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N ILE B 74 " --> pdb=" O CYS B 171 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ILE B 73 " --> pdb=" O LEU B 188 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 87 through 91 removed outlier: 6.256A pdb=" N LYS C 120 " --> pdb=" O ARG C 150 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N CYS C 152 " --> pdb=" O LYS C 120 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N VAL C 122 " --> pdb=" O CYS C 152 " (cutoff:3.500A) removed outlier: 7.214A pdb=" N ILE C 154 " --> pdb=" O VAL C 122 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N LEU C 124 " --> pdb=" O ILE C 154 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LEU C 56 " --> pdb=" O LEU C 153 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N CYS C 155 " --> pdb=" O LEU C 56 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU C 58 " --> pdb=" O CYS C 155 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 196 through 197 removed outlier: 6.883A pdb=" N ASP C 196 " --> pdb=" O VAL C 230 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'F' and resid 59 through 62 removed outlier: 3.853A pdb=" N THR F 59 " --> pdb=" O ARG F 5 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 66 through 71 removed outlier: 6.142A pdb=" N GLU F 25 " --> pdb=" O MET F 40 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N MET F 40 " --> pdb=" O GLU F 25 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N CYS F 27 " --> pdb=" O GLN F 38 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N GLN F 38 " --> pdb=" O CYS F 27 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N LYS F 240 " --> pdb=" O THR F 224 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N THR F 224 " --> pdb=" O LYS F 240 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR F 196 " --> pdb=" O LYS F 138 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 203 through 208 removed outlier: 3.624A pdb=" N LYS F 181 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL H 111 " --> pdb=" O LYS F 181 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE H 87 " --> pdb=" O GLU H 104 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 59 through 62 removed outlier: 3.920A pdb=" N VAL H 167 " --> pdb=" O LEU H 182 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL H 203 " --> pdb=" O CYS H 162 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 66 through 71 removed outlier: 6.150A pdb=" N GLU G 25 " --> pdb=" O MET G 40 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N MET G 40 " --> pdb=" O GLU G 25 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N CYS G 27 " --> pdb=" O GLN G 38 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLN G 38 " --> pdb=" O CYS G 27 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLY G 245 " --> pdb=" O ILE G 241 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS G 240 " --> pdb=" O THR G 224 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THR G 224 " --> pdb=" O LYS G 240 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 66 through 71 removed outlier: 5.627A pdb=" N GLU H 25 " --> pdb=" O MET H 40 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N MET H 40 " --> pdb=" O GLU H 25 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N CYS H 27 " --> pdb=" O GLN H 38 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLN H 38 " --> pdb=" O CYS H 27 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N LYS H 240 " --> pdb=" O THR H 224 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N THR H 224 " --> pdb=" O LYS H 240 " (cutoff:3.500A) 1154 hydrogen bonds defined for protein. 3318 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: 8.31 Time building geometry restraints manager: 6.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 7218 1.36 - 1.51: 5553 1.51 - 1.66: 9066 1.66 - 1.80: 120 1.80 - 1.95: 95 Bond restraints: 22052 Sorted by residual: bond pdb=" N LEU B 154 " pdb=" CA LEU B 154 " ideal model delta sigma weight residual 1.456 1.490 -0.034 1.26e-02 6.30e+03 7.35e+00 bond pdb=" N MET H 229 " pdb=" CA MET H 229 " ideal model delta sigma weight residual 1.457 1.488 -0.031 1.26e-02 6.30e+03 6.07e+00 bond pdb=" C GLU B 257 " pdb=" N PRO B 258 " ideal model delta sigma weight residual 1.333 1.361 -0.029 1.17e-02 7.31e+03 5.99e+00 bond pdb=" C MET F 139 " pdb=" N PRO F 140 " ideal model delta sigma weight residual 1.330 1.360 -0.030 1.22e-02 6.72e+03 5.97e+00 bond pdb=" N MET F 139 " pdb=" CA MET F 139 " ideal model delta sigma weight residual 1.455 1.485 -0.030 1.25e-02 6.40e+03 5.62e+00 ... (remaining 22047 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.56: 29356 2.56 - 5.13: 368 5.13 - 7.69: 67 7.69 - 10.26: 18 10.26 - 12.82: 3 Bond angle restraints: 29812 Sorted by residual: angle pdb=" C MET H 244 " pdb=" N GLY H 245 " pdb=" CA GLY H 245 " ideal model delta sigma weight residual 120.72 114.16 6.56 1.33e+00 5.65e-01 2.43e+01 angle pdb=" N LEU F 90 " pdb=" CA LEU F 90 " pdb=" C LEU F 90 " ideal model delta sigma weight residual 109.59 101.71 7.88 1.61e+00 3.86e-01 2.39e+01 angle pdb=" CB MET G 199 " pdb=" CG MET G 199 " pdb=" SD MET G 199 " ideal model delta sigma weight residual 112.70 125.52 -12.82 3.00e+00 1.11e-01 1.83e+01 angle pdb=" CA GLN F 204 " pdb=" CB GLN F 204 " pdb=" CG GLN F 204 " ideal model delta sigma weight residual 114.10 122.59 -8.49 2.00e+00 2.50e-01 1.80e+01 angle pdb=" CA TYR A1508 " pdb=" CB TYR A1508 " pdb=" CG TYR A1508 " ideal model delta sigma weight residual 113.90 121.44 -7.54 1.80e+00 3.09e-01 1.76e+01 ... (remaining 29807 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 11732 17.95 - 35.90: 1430 35.90 - 53.85: 347 53.85 - 71.80: 64 71.80 - 89.74: 16 Dihedral angle restraints: 13589 sinusoidal: 5575 harmonic: 8014 Sorted by residual: dihedral pdb=" CA LEU G 247 " pdb=" C LEU G 247 " pdb=" N LYS G 248 " pdb=" CA LYS G 248 " ideal model delta harmonic sigma weight residual -180.00 -155.42 -24.58 0 5.00e+00 4.00e-02 2.42e+01 dihedral pdb=" CA LEU G 79 " pdb=" C LEU G 79 " pdb=" N LYS G 80 " pdb=" CA LYS G 80 " ideal model delta harmonic sigma weight residual 180.00 159.52 20.48 0 5.00e+00 4.00e-02 1.68e+01 dihedral pdb=" CA PRO G 140 " pdb=" C PRO G 140 " pdb=" N SER G 141 " pdb=" CA SER G 141 " ideal model delta harmonic sigma weight residual -180.00 -159.57 -20.43 0 5.00e+00 4.00e-02 1.67e+01 ... (remaining 13586 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 2966 0.064 - 0.129: 443 0.129 - 0.193: 41 0.193 - 0.258: 9 0.258 - 0.322: 2 Chirality restraints: 3461 Sorted by residual: chirality pdb=" CB ILE F 147 " pdb=" CA ILE F 147 " pdb=" CG1 ILE F 147 " pdb=" CG2 ILE F 147 " both_signs ideal model delta sigma weight residual False 2.64 2.32 0.32 2.00e-01 2.50e+01 2.60e+00 chirality pdb=" CA LEU F 90 " pdb=" N LEU F 90 " pdb=" C LEU F 90 " pdb=" CB LEU F 90 " both_signs ideal model delta sigma weight residual False 2.51 2.80 -0.29 2.00e-01 2.50e+01 2.13e+00 chirality pdb=" CB VAL E 107 " pdb=" CA VAL E 107 " pdb=" CG1 VAL E 107 " pdb=" CG2 VAL E 107 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.64e+00 ... (remaining 3458 not shown) Planarity restraints: 3792 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS E 113 " -0.014 2.00e-02 2.50e+03 2.77e-02 7.69e+00 pdb=" C LYS E 113 " 0.048 2.00e-02 2.50e+03 pdb=" O LYS E 113 " -0.018 2.00e-02 2.50e+03 pdb=" N THR E 114 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS F 138 " -0.013 2.00e-02 2.50e+03 2.70e-02 7.27e+00 pdb=" C LYS F 138 " 0.047 2.00e-02 2.50e+03 pdb=" O LYS F 138 " -0.017 2.00e-02 2.50e+03 pdb=" N MET F 139 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO E 173 " -0.044 5.00e-02 4.00e+02 6.57e-02 6.91e+00 pdb=" N PRO E 174 " 0.114 5.00e-02 4.00e+02 pdb=" CA PRO E 174 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO E 174 " -0.037 5.00e-02 4.00e+02 ... (remaining 3789 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 240 2.63 - 3.20: 17921 3.20 - 3.76: 34305 3.76 - 4.33: 46471 4.33 - 4.90: 77944 Nonbonded interactions: 176881 Sorted by model distance: nonbonded pdb=" OE2 GLU A1305 " pdb="MG MG A2001 " model vdw 2.061 2.170 nonbonded pdb="MG MG A2001 " pdb=" O1B AGS A2002 " model vdw 2.071 2.170 nonbonded pdb="MG MG A2001 " pdb=" O3G AGS A2002 " model vdw 2.076 2.170 nonbonded pdb=" OG1 THR A1139 " pdb="MG MG A2001 " model vdw 2.102 2.170 nonbonded pdb="MG MG D 401 " pdb=" O3G AGS D 402 " model vdw 2.112 2.170 ... (remaining 176876 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'F' selection = chain 'G' selection = chain 'H' } 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: 10.020 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 46.040 Find NCS groups from input model: 0.500 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7711 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 0.063 22052 Z= 0.169 Angle : 0.758 12.821 29812 Z= 0.393 Chirality : 0.047 0.322 3461 Planarity : 0.005 0.066 3792 Dihedral : 16.545 89.744 8371 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 0.70 % Allowed : 23.48 % Favored : 75.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -1.06 (0.15), residues: 2717 helix: -0.30 (0.13), residues: 1275 sheet: -0.42 (0.22), residues: 524 loop : -1.22 (0.18), residues: 918 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 28 HIS 0.006 0.001 HIS A1178 PHE 0.027 0.002 PHE D 96 TYR 0.024 0.002 TYR G 249 ARG 0.013 0.001 ARG E 149 Details of bonding type rmsd hydrogen bonds : bond 0.12126 ( 1151) hydrogen bonds : angle 5.80972 ( 3318) covalent geometry : bond 0.00346 (22052) covalent geometry : angle 0.75782 (29812) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 345 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 328 time to evaluate : 2.319 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1166 GLN cc_start: 0.7145 (mt0) cc_final: 0.6928 (mt0) REVERT: D 93 ARG cc_start: 0.6854 (mtp85) cc_final: 0.6595 (mtp180) REVERT: G 16 LEU cc_start: 0.6994 (pp) cc_final: 0.5862 (mp) REVERT: G 249 TYR cc_start: 0.6687 (m-80) cc_final: 0.6461 (m-80) outliers start: 17 outliers final: 9 residues processed: 337 average time/residue: 0.3581 time to fit residues: 181.6698 Evaluate side-chains 312 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 303 time to evaluate : 2.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1346 ASP Chi-restraints excluded: chain C residue 98 ILE Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 131 GLN Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 177 ASN Chi-restraints excluded: chain G residue 246 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 228 optimal weight: 10.0000 chunk 205 optimal weight: 10.0000 chunk 113 optimal weight: 6.9990 chunk 70 optimal weight: 2.9990 chunk 138 optimal weight: 8.9990 chunk 109 optimal weight: 0.0980 chunk 212 optimal weight: 3.9990 chunk 82 optimal weight: 7.9990 chunk 129 optimal weight: 0.9990 chunk 158 optimal weight: 5.9990 chunk 246 optimal weight: 20.0000 overall best weight: 2.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 945 ASN A1481 HIS A1789 ASN B 269 HIS B 332 ASN E 301 HIS ** F 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 179 ASN H 200 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4281 r_free = 0.4281 target = 0.193031 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.148881 restraints weight = 27569.763| |-----------------------------------------------------------------------------| r_work (start): 0.3781 rms_B_bonded: 2.39 r_work: 0.3573 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.3573 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.1056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.053 22052 Z= 0.238 Angle : 0.626 9.031 29812 Z= 0.319 Chirality : 0.044 0.158 3461 Planarity : 0.004 0.051 3792 Dihedral : 7.906 75.934 3040 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 3.93 % Allowed : 20.13 % Favored : 75.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.42 (0.15), residues: 2717 helix: 0.44 (0.14), residues: 1260 sheet: -0.45 (0.23), residues: 516 loop : -1.00 (0.19), residues: 941 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1079 HIS 0.006 0.001 HIS H 246 PHE 0.021 0.002 PHE D 126 TYR 0.035 0.002 TYR G 249 ARG 0.006 0.001 ARG E 270 Details of bonding type rmsd hydrogen bonds : bond 0.04202 ( 1151) hydrogen bonds : angle 4.78041 ( 3318) covalent geometry : bond 0.00568 (22052) covalent geometry : angle 0.62618 (29812) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 407 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 312 time to evaluate : 2.355 Fit side-chains revert: symmetry clash REVERT: A 1157 ASN cc_start: 0.7984 (OUTLIER) cc_final: 0.7671 (m-40) REVERT: A 1181 ASP cc_start: 0.7206 (t0) cc_final: 0.6927 (t0) REVERT: B 89 LEU cc_start: 0.7775 (OUTLIER) cc_final: 0.7273 (tp) REVERT: C 182 MET cc_start: 0.7160 (ttt) cc_final: 0.6867 (ttt) REVERT: D 93 ARG cc_start: 0.6980 (mtp85) cc_final: 0.6676 (mtp180) REVERT: D 94 GLU cc_start: 0.7556 (mm-30) cc_final: 0.7309 (mm-30) REVERT: E 83 GLU cc_start: 0.6839 (tm-30) cc_final: 0.6574 (tm-30) REVERT: E 112 LEU cc_start: 0.7621 (OUTLIER) cc_final: 0.7056 (mt) REVERT: E 340 MET cc_start: 0.7291 (OUTLIER) cc_final: 0.7054 (mtt) REVERT: G 91 ARG cc_start: 0.7315 (tmm160) cc_final: 0.7092 (tmm160) REVERT: G 131 GLN cc_start: 0.7509 (OUTLIER) cc_final: 0.7260 (mp10) REVERT: H 139 MET cc_start: 0.7844 (tpt) cc_final: 0.7614 (tpt) REVERT: H 209 LEU cc_start: 0.6646 (OUTLIER) cc_final: 0.6399 (tm) outliers start: 95 outliers final: 60 residues processed: 378 average time/residue: 0.3345 time to fit residues: 194.1659 Evaluate side-chains 347 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 281 time to evaluate : 2.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1157 ASN Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 142 GLU Chi-restraints excluded: chain B residue 144 ASP Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 98 ILE Chi-restraints excluded: chain C residue 190 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 108 LEU Chi-restraints excluded: chain D residue 190 LEU Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain E residue 111 MET Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain E residue 340 MET Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 27 CYS Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 131 GLN Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 241 ILE Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 200 ASN Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 208 optimal weight: 9.9990 chunk 187 optimal weight: 0.9980 chunk 85 optimal weight: 8.9990 chunk 63 optimal weight: 3.9990 chunk 186 optimal weight: 0.9980 chunk 161 optimal weight: 4.9990 chunk 217 optimal weight: 3.9990 chunk 124 optimal weight: 0.4980 chunk 158 optimal weight: 1.9990 chunk 151 optimal weight: 4.9990 chunk 27 optimal weight: 4.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 945 ASN B 332 ASN E 301 HIS F 95 ASN G 131 GLN G 179 ASN H 200 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4293 r_free = 0.4293 target = 0.194393 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.150793 restraints weight = 27479.026| |-----------------------------------------------------------------------------| r_work (start): 0.3801 rms_B_bonded: 2.37 r_work: 0.3594 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.3447 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3447 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.1159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 22052 Z= 0.157 Angle : 0.551 8.404 29812 Z= 0.279 Chirality : 0.042 0.234 3461 Planarity : 0.004 0.046 3792 Dihedral : 7.614 76.083 3030 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 3.84 % Allowed : 20.63 % Favored : 75.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.12 (0.16), residues: 2717 helix: 0.79 (0.14), residues: 1264 sheet: -0.44 (0.23), residues: 517 loop : -0.91 (0.19), residues: 936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1403 HIS 0.004 0.001 HIS C 37 PHE 0.020 0.001 PHE D 126 TYR 0.016 0.001 TYR G 250 ARG 0.004 0.000 ARG D 93 Details of bonding type rmsd hydrogen bonds : bond 0.03664 ( 1151) hydrogen bonds : angle 4.56897 ( 3318) covalent geometry : bond 0.00370 (22052) covalent geometry : angle 0.55113 (29812) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 310 time to evaluate : 2.372 Fit side-chains revert: symmetry clash REVERT: A 1181 ASP cc_start: 0.7505 (t0) cc_final: 0.7160 (t0) REVERT: B 54 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7543 (mp0) REVERT: B 89 LEU cc_start: 0.7931 (OUTLIER) cc_final: 0.7305 (tp) REVERT: C 37 HIS cc_start: 0.7965 (OUTLIER) cc_final: 0.7643 (m90) REVERT: C 182 MET cc_start: 0.7107 (ttt) cc_final: 0.6869 (ttt) REVERT: D 93 ARG cc_start: 0.6964 (mtp85) cc_final: 0.6681 (mtp180) REVERT: D 94 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7476 (mm-30) REVERT: D 317 ASN cc_start: 0.8296 (m-40) cc_final: 0.8006 (m-40) REVERT: E 105 ARG cc_start: 0.7847 (OUTLIER) cc_final: 0.7556 (ttp80) REVERT: E 112 LEU cc_start: 0.7647 (OUTLIER) cc_final: 0.7103 (mt) REVERT: F 89 THR cc_start: 0.7977 (m) cc_final: 0.7740 (m) REVERT: H 21 ASP cc_start: 0.7554 (t0) cc_final: 0.7326 (t0) REVERT: H 162 CYS cc_start: 0.5198 (m) cc_final: 0.4023 (p) REVERT: H 209 LEU cc_start: 0.6633 (OUTLIER) cc_final: 0.6404 (tm) outliers start: 93 outliers final: 54 residues processed: 377 average time/residue: 0.3479 time to fit residues: 202.1693 Evaluate side-chains 339 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 279 time to evaluate : 2.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1346 ASP Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 98 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 98 optimal weight: 0.2980 chunk 133 optimal weight: 1.9990 chunk 65 optimal weight: 3.9990 chunk 85 optimal weight: 6.9990 chunk 197 optimal weight: 0.0270 chunk 182 optimal weight: 7.9990 chunk 171 optimal weight: 6.9990 chunk 128 optimal weight: 7.9990 chunk 2 optimal weight: 1.9990 chunk 258 optimal weight: 7.9990 chunk 231 optimal weight: 10.0000 overall best weight: 1.6644 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 332 ASN E 301 HIS G 179 ASN H 200 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4292 r_free = 0.4292 target = 0.194327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.150558 restraints weight = 28115.540| |-----------------------------------------------------------------------------| r_work (start): 0.3812 rms_B_bonded: 2.42 r_work: 0.3604 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work: 0.3461 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.3461 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 0.1303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 22052 Z= 0.154 Angle : 0.537 8.164 29812 Z= 0.272 Chirality : 0.041 0.152 3461 Planarity : 0.003 0.045 3792 Dihedral : 7.441 81.749 3027 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 3.80 % Allowed : 21.21 % Favored : 74.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.05 (0.16), residues: 2717 helix: 0.97 (0.15), residues: 1265 sheet: -0.46 (0.22), residues: 517 loop : -0.85 (0.19), residues: 935 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1403 HIS 0.003 0.001 HIS E 301 PHE 0.016 0.001 PHE D 126 TYR 0.014 0.001 TYR A1399 ARG 0.005 0.000 ARG A1414 Details of bonding type rmsd hydrogen bonds : bond 0.03521 ( 1151) hydrogen bonds : angle 4.46401 ( 3318) covalent geometry : bond 0.00366 (22052) covalent geometry : angle 0.53692 (29812) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 415 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 323 time to evaluate : 2.575 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1181 ASP cc_start: 0.7432 (t0) cc_final: 0.7044 (t0) REVERT: A 1790 ARG cc_start: 0.6552 (OUTLIER) cc_final: 0.5938 (mtt180) REVERT: B 54 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7588 (mp0) REVERT: B 89 LEU cc_start: 0.7919 (OUTLIER) cc_final: 0.7282 (tp) REVERT: C 37 HIS cc_start: 0.7970 (OUTLIER) cc_final: 0.7619 (m90) REVERT: D 93 ARG cc_start: 0.7028 (mtp85) cc_final: 0.6713 (mtp180) REVERT: D 94 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7529 (mm-30) REVERT: D 122 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.8017 (mttp) REVERT: D 151 GLU cc_start: 0.7757 (mp0) cc_final: 0.7317 (mp0) REVERT: D 317 ASN cc_start: 0.8349 (m-40) cc_final: 0.8012 (m-40) REVERT: E 83 GLU cc_start: 0.6992 (tm-30) cc_final: 0.6701 (tm-30) REVERT: E 105 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7542 (ttp80) REVERT: E 112 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7149 (mt) REVERT: F 25 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7755 (pm20) REVERT: H 162 CYS cc_start: 0.5128 (m) cc_final: 0.3991 (p) REVERT: H 209 LEU cc_start: 0.6624 (OUTLIER) cc_final: 0.6409 (tm) REVERT: H 251 LEU cc_start: 0.8142 (tp) cc_final: 0.7836 (tt) outliers start: 92 outliers final: 63 residues processed: 389 average time/residue: 0.3500 time to fit residues: 209.1472 Evaluate side-chains 362 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 290 time to evaluate : 2.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain A residue 1790 ARG Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 41 LEU Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 122 LYS Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain D residue 354 THR Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 27 CYS Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 200 ASN Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 245 optimal weight: 20.0000 chunk 82 optimal weight: 0.7980 chunk 201 optimal weight: 6.9990 chunk 108 optimal weight: 1.9990 chunk 46 optimal weight: 0.9980 chunk 131 optimal weight: 1.9990 chunk 266 optimal weight: 3.9990 chunk 19 optimal weight: 1.9990 chunk 60 optimal weight: 10.0000 chunk 185 optimal weight: 0.0970 chunk 260 optimal weight: 5.9990 overall best weight: 1.1782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 945 ASN B 332 ASN E 301 HIS G 84 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4300 r_free = 0.4300 target = 0.195167 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.151578 restraints weight = 27765.755| |-----------------------------------------------------------------------------| r_work (start): 0.3810 rms_B_bonded: 2.41 r_work: 0.3602 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3602 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.1337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 22052 Z= 0.126 Angle : 0.528 8.903 29812 Z= 0.264 Chirality : 0.041 0.155 3461 Planarity : 0.003 0.043 3792 Dihedral : 7.326 84.820 3025 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 8.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 4.05 % Allowed : 21.29 % Favored : 74.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.18 (0.16), residues: 2717 helix: 1.12 (0.15), residues: 1265 sheet: -0.45 (0.22), residues: 517 loop : -0.81 (0.20), residues: 935 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1403 HIS 0.003 0.001 HIS A1481 PHE 0.013 0.001 PHE A1717 TYR 0.012 0.001 TYR G 249 ARG 0.005 0.000 ARG A1414 Details of bonding type rmsd hydrogen bonds : bond 0.03307 ( 1151) hydrogen bonds : angle 4.38444 ( 3318) covalent geometry : bond 0.00294 (22052) covalent geometry : angle 0.52812 (29812) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 412 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 314 time to evaluate : 2.658 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 945 ASN cc_start: 0.5901 (m110) cc_final: 0.5634 (t0) REVERT: A 1181 ASP cc_start: 0.7191 (t0) cc_final: 0.6817 (t0) REVERT: A 1501 MET cc_start: 0.6997 (mmp) cc_final: 0.6656 (mmm) REVERT: A 1790 ARG cc_start: 0.6306 (OUTLIER) cc_final: 0.5714 (mtt180) REVERT: B 54 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7376 (mp0) REVERT: B 89 LEU cc_start: 0.7683 (OUTLIER) cc_final: 0.7039 (tp) REVERT: C 37 HIS cc_start: 0.7878 (OUTLIER) cc_final: 0.7464 (m90) REVERT: D 93 ARG cc_start: 0.6959 (mtp85) cc_final: 0.6664 (mtp180) REVERT: D 94 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7336 (mm-30) REVERT: D 151 GLU cc_start: 0.7521 (mp0) cc_final: 0.7174 (mp0) REVERT: D 232 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8452 (tttp) REVERT: D 317 ASN cc_start: 0.8084 (m-40) cc_final: 0.7757 (m-40) REVERT: E 105 ARG cc_start: 0.7637 (OUTLIER) cc_final: 0.7304 (ttp80) REVERT: E 112 LEU cc_start: 0.7546 (OUTLIER) cc_final: 0.7016 (mt) REVERT: F 25 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7599 (pm20) REVERT: F 162 CYS cc_start: 0.6936 (OUTLIER) cc_final: 0.6727 (t) REVERT: F 216 THR cc_start: 0.7831 (t) cc_final: 0.7557 (t) REVERT: G 40 MET cc_start: 0.8420 (tpt) cc_final: 0.7998 (tpp) REVERT: G 91 ARG cc_start: 0.7250 (tmm160) cc_final: 0.7035 (tmm160) REVERT: H 21 ASP cc_start: 0.7586 (t0) cc_final: 0.7252 (t0) REVERT: H 162 CYS cc_start: 0.5111 (m) cc_final: 0.4017 (p) REVERT: H 209 LEU cc_start: 0.6613 (OUTLIER) cc_final: 0.6385 (tm) REVERT: H 251 LEU cc_start: 0.8167 (tp) cc_final: 0.7862 (tt) outliers start: 98 outliers final: 69 residues processed: 389 average time/residue: 0.3429 time to fit residues: 204.4289 Evaluate side-chains 373 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 294 time to evaluate : 2.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1742 THR Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain A residue 1790 ARG Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 59 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 256 GLU Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 354 THR Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 162 CYS Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 241 ILE Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 200 ASN Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 79 optimal weight: 2.9990 chunk 52 optimal weight: 1.9990 chunk 248 optimal weight: 9.9990 chunk 220 optimal weight: 10.0000 chunk 213 optimal weight: 3.9990 chunk 112 optimal weight: 0.9990 chunk 6 optimal weight: 0.3980 chunk 15 optimal weight: 6.9990 chunk 203 optimal weight: 5.9990 chunk 108 optimal weight: 0.7980 chunk 30 optimal weight: 1.9990 overall best weight: 1.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1789 ASN B 332 ASN E 301 HIS G 84 ASN H 200 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4297 r_free = 0.4297 target = 0.195015 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.151503 restraints weight = 27890.805| |-----------------------------------------------------------------------------| r_work (start): 0.3809 rms_B_bonded: 2.42 r_work: 0.3605 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.3605 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7782 moved from start: 0.1422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 22052 Z= 0.129 Angle : 0.532 8.575 29812 Z= 0.266 Chirality : 0.041 0.169 3461 Planarity : 0.003 0.043 3792 Dihedral : 7.245 88.968 3025 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 8.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 4.01 % Allowed : 21.54 % Favored : 74.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.27 (0.16), residues: 2717 helix: 1.21 (0.15), residues: 1264 sheet: -0.46 (0.22), residues: 521 loop : -0.77 (0.20), residues: 932 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1403 HIS 0.003 0.001 HIS E 301 PHE 0.013 0.001 PHE A1717 TYR 0.013 0.001 TYR G 249 ARG 0.005 0.000 ARG A1414 Details of bonding type rmsd hydrogen bonds : bond 0.03258 ( 1151) hydrogen bonds : angle 4.32786 ( 3318) covalent geometry : bond 0.00303 (22052) covalent geometry : angle 0.53200 (29812) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 413 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 316 time to evaluate : 2.592 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 945 ASN cc_start: 0.5824 (m110) cc_final: 0.5577 (t0) REVERT: A 1181 ASP cc_start: 0.7182 (t0) cc_final: 0.6842 (t0) REVERT: A 1501 MET cc_start: 0.7000 (mmp) cc_final: 0.6673 (mmm) REVERT: A 1790 ARG cc_start: 0.6313 (OUTLIER) cc_final: 0.5736 (mtt180) REVERT: B 54 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7394 (mp0) REVERT: B 89 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7040 (tp) REVERT: C 37 HIS cc_start: 0.7836 (OUTLIER) cc_final: 0.7463 (m90) REVERT: D 93 ARG cc_start: 0.6958 (mtp85) cc_final: 0.6653 (mtp180) REVERT: D 94 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7361 (mm-30) REVERT: D 151 GLU cc_start: 0.7524 (mp0) cc_final: 0.7187 (mp0) REVERT: D 232 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8444 (tttp) REVERT: D 317 ASN cc_start: 0.8008 (m-40) cc_final: 0.7725 (m-40) REVERT: E 105 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.7302 (ttp80) REVERT: E 112 LEU cc_start: 0.7594 (OUTLIER) cc_final: 0.7062 (mt) REVERT: E 279 TYR cc_start: 0.7937 (OUTLIER) cc_final: 0.7523 (m-80) REVERT: F 25 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7602 (pm20) REVERT: F 28 TRP cc_start: 0.8019 (m100) cc_final: 0.7605 (m100) REVERT: F 199 MET cc_start: 0.7352 (tmm) cc_final: 0.7057 (tmm) REVERT: F 216 THR cc_start: 0.7762 (t) cc_final: 0.7473 (t) REVERT: G 40 MET cc_start: 0.8394 (tpt) cc_final: 0.7958 (tpp) REVERT: H 21 ASP cc_start: 0.7511 (t0) cc_final: 0.7187 (t0) REVERT: H 162 CYS cc_start: 0.4987 (m) cc_final: 0.3954 (p) outliers start: 97 outliers final: 72 residues processed: 389 average time/residue: 0.3494 time to fit residues: 206.3132 Evaluate side-chains 379 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 298 time to evaluate : 2.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 871 VAL Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1742 THR Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain A residue 1790 ARG Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 41 LEU Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 113 THR Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 59 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 131 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 354 THR Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 279 TYR Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 241 ILE Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 138 optimal weight: 10.0000 chunk 195 optimal weight: 1.9990 chunk 185 optimal weight: 2.9990 chunk 103 optimal weight: 0.9980 chunk 268 optimal weight: 6.9990 chunk 9 optimal weight: 9.9990 chunk 269 optimal weight: 20.0000 chunk 261 optimal weight: 20.0000 chunk 191 optimal weight: 4.9990 chunk 187 optimal weight: 0.1980 chunk 72 optimal weight: 0.8980 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1789 ASN B 332 ASN E 301 HIS F 153 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4294 r_free = 0.4294 target = 0.194654 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.151171 restraints weight = 27796.770| |-----------------------------------------------------------------------------| r_work (start): 0.3807 rms_B_bonded: 2.40 r_work: 0.3601 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work (final): 0.3601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.1477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 22052 Z= 0.138 Angle : 0.541 8.826 29812 Z= 0.269 Chirality : 0.041 0.210 3461 Planarity : 0.003 0.042 3792 Dihedral : 7.197 92.919 3023 Min Nonbonded Distance : 1.938 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 4.38 % Allowed : 21.21 % Favored : 74.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.30 (0.16), residues: 2717 helix: 1.25 (0.15), residues: 1263 sheet: -0.47 (0.22), residues: 519 loop : -0.74 (0.20), residues: 935 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1489 HIS 0.005 0.001 HIS F 153 PHE 0.013 0.001 PHE A1717 TYR 0.013 0.001 TYR G 249 ARG 0.008 0.000 ARG E 270 Details of bonding type rmsd hydrogen bonds : bond 0.03300 ( 1151) hydrogen bonds : angle 4.31147 ( 3318) covalent geometry : bond 0.00328 (22052) covalent geometry : angle 0.54111 (29812) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 419 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 313 time to evaluate : 2.467 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 945 ASN cc_start: 0.5893 (m110) cc_final: 0.5685 (t0) REVERT: A 1181 ASP cc_start: 0.7178 (t0) cc_final: 0.6830 (t0) REVERT: A 1318 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7871 (mm) REVERT: A 1501 MET cc_start: 0.7001 (mmp) cc_final: 0.6658 (mmm) REVERT: A 1790 ARG cc_start: 0.6350 (OUTLIER) cc_final: 0.5753 (mtt180) REVERT: B 54 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7383 (mp0) REVERT: B 89 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7041 (tp) REVERT: C 37 HIS cc_start: 0.7831 (OUTLIER) cc_final: 0.7477 (m90) REVERT: D 93 ARG cc_start: 0.6995 (mtp85) cc_final: 0.6676 (mtp180) REVERT: D 94 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7374 (mm-30) REVERT: D 151 GLU cc_start: 0.7531 (mp0) cc_final: 0.7178 (mp0) REVERT: D 232 LYS cc_start: 0.8646 (OUTLIER) cc_final: 0.8440 (tttp) REVERT: D 317 ASN cc_start: 0.7978 (m-40) cc_final: 0.7679 (m-40) REVERT: E 105 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.7279 (ttp80) REVERT: E 112 LEU cc_start: 0.7608 (OUTLIER) cc_final: 0.7084 (mt) REVERT: E 279 TYR cc_start: 0.7933 (OUTLIER) cc_final: 0.7522 (m-80) REVERT: F 25 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7624 (pm20) REVERT: F 28 TRP cc_start: 0.8014 (m100) cc_final: 0.7588 (m100) REVERT: F 198 GLU cc_start: 0.7052 (mt-10) cc_final: 0.6392 (tm-30) REVERT: F 199 MET cc_start: 0.7318 (tmm) cc_final: 0.7011 (tmm) REVERT: G 40 MET cc_start: 0.8395 (tpt) cc_final: 0.7968 (tpp) REVERT: G 124 GLU cc_start: 0.5435 (mt-10) cc_final: 0.4790 (pm20) REVERT: H 5 ARG cc_start: 0.7324 (tpp80) cc_final: 0.6977 (tpp80) REVERT: H 21 ASP cc_start: 0.7577 (t0) cc_final: 0.7218 (t0) REVERT: H 162 CYS cc_start: 0.5062 (m) cc_final: 0.3916 (p) REVERT: H 251 LEU cc_start: 0.8108 (tp) cc_final: 0.7796 (tt) outliers start: 106 outliers final: 81 residues processed: 391 average time/residue: 0.3517 time to fit residues: 209.7960 Evaluate side-chains 384 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 293 time to evaluate : 2.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 871 VAL Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1318 LEU Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1742 THR Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain A residue 1790 ARG Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 41 LEU Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 59 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 131 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 256 GLU Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 354 THR Chi-restraints excluded: chain E residue 92 HIS Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 279 TYR Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 241 ILE Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 193 optimal weight: 7.9990 chunk 240 optimal weight: 3.9990 chunk 15 optimal weight: 1.9990 chunk 236 optimal weight: 7.9990 chunk 230 optimal weight: 20.0000 chunk 85 optimal weight: 6.9990 chunk 226 optimal weight: 5.9990 chunk 55 optimal weight: 7.9990 chunk 103 optimal weight: 0.9980 chunk 145 optimal weight: 0.0020 chunk 227 optimal weight: 5.9990 overall best weight: 2.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1789 ASN B 332 ASN E 301 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4266 r_free = 0.4266 target = 0.192014 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.147166 restraints weight = 27783.804| |-----------------------------------------------------------------------------| r_work (start): 0.3757 rms_B_bonded: 2.50 r_work: 0.3548 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.1675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 22052 Z= 0.213 Angle : 0.609 9.918 29812 Z= 0.303 Chirality : 0.044 0.214 3461 Planarity : 0.004 0.043 3792 Dihedral : 7.312 98.440 3023 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 4.55 % Allowed : 21.41 % Favored : 74.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.08 (0.16), residues: 2717 helix: 1.03 (0.15), residues: 1252 sheet: -0.53 (0.22), residues: 515 loop : -0.80 (0.20), residues: 950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1489 HIS 0.005 0.001 HIS E 92 PHE 0.016 0.002 PHE A1154 TYR 0.014 0.002 TYR B 279 ARG 0.006 0.000 ARG E 270 Details of bonding type rmsd hydrogen bonds : bond 0.03846 ( 1151) hydrogen bonds : angle 4.49353 ( 3318) covalent geometry : bond 0.00514 (22052) covalent geometry : angle 0.60894 (29812) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 411 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 301 time to evaluate : 2.323 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1318 LEU cc_start: 0.8167 (OUTLIER) cc_final: 0.7871 (mm) REVERT: A 1490 HIS cc_start: 0.7831 (t-170) cc_final: 0.7598 (t-170) REVERT: B 54 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7381 (mp0) REVERT: B 89 LEU cc_start: 0.7763 (OUTLIER) cc_final: 0.7125 (tp) REVERT: C 37 HIS cc_start: 0.7877 (OUTLIER) cc_final: 0.7481 (m90) REVERT: D 93 ARG cc_start: 0.7112 (mtp85) cc_final: 0.6763 (mtp180) REVERT: D 94 GLU cc_start: 0.7609 (mm-30) cc_final: 0.7398 (mm-30) REVERT: D 151 GLU cc_start: 0.7600 (mp0) cc_final: 0.7216 (mp0) REVERT: D 232 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8445 (tttp) REVERT: D 317 ASN cc_start: 0.8009 (m-40) cc_final: 0.7680 (m-40) REVERT: E 15 ARG cc_start: 0.7568 (OUTLIER) cc_final: 0.6627 (mtt-85) REVERT: E 83 GLU cc_start: 0.6884 (tm-30) cc_final: 0.6491 (tm-30) REVERT: E 105 ARG cc_start: 0.7663 (OUTLIER) cc_final: 0.7345 (ttp80) REVERT: E 112 LEU cc_start: 0.7562 (OUTLIER) cc_final: 0.7007 (mt) REVERT: E 279 TYR cc_start: 0.7908 (OUTLIER) cc_final: 0.7503 (m-80) REVERT: F 25 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7733 (pm20) REVERT: F 28 TRP cc_start: 0.8057 (m100) cc_final: 0.7612 (m100) REVERT: F 198 GLU cc_start: 0.7117 (mt-10) cc_final: 0.6382 (tm-30) REVERT: F 199 MET cc_start: 0.7317 (tmm) cc_final: 0.7003 (tmm) REVERT: G 40 MET cc_start: 0.8459 (tpt) cc_final: 0.8005 (tpp) REVERT: G 124 GLU cc_start: 0.5502 (mt-10) cc_final: 0.4582 (pm20) REVERT: G 248 LYS cc_start: 0.7233 (tptt) cc_final: 0.7032 (tptt) REVERT: H 21 ASP cc_start: 0.7512 (t0) cc_final: 0.7141 (t0) REVERT: H 162 CYS cc_start: 0.5151 (m) cc_final: 0.3988 (p) outliers start: 110 outliers final: 81 residues processed: 384 average time/residue: 0.3434 time to fit residues: 200.3131 Evaluate side-chains 376 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 285 time to evaluate : 2.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 871 VAL Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1318 LEU Chi-restraints excluded: chain A residue 1359 LEU Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1742 THR Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 17 ILE Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 113 THR Chi-restraints excluded: chain C residue 190 VAL Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 59 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 131 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 258 THR Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 354 THR Chi-restraints excluded: chain E residue 15 ARG Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 211 LEU Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 279 TYR Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 180 ILE Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 81 CYS Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 49 optimal weight: 6.9990 chunk 121 optimal weight: 1.9990 chunk 30 optimal weight: 2.9990 chunk 199 optimal weight: 0.2980 chunk 183 optimal weight: 0.9980 chunk 63 optimal weight: 0.7980 chunk 186 optimal weight: 3.9990 chunk 9 optimal weight: 0.9980 chunk 97 optimal weight: 5.9990 chunk 66 optimal weight: 4.9990 chunk 27 optimal weight: 1.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1789 ASN B 332 ASN E 301 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4284 r_free = 0.4284 target = 0.194161 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.149941 restraints weight = 27585.858| |-----------------------------------------------------------------------------| r_work (start): 0.3799 rms_B_bonded: 2.49 r_work: 0.3592 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.3592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.1619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 22052 Z= 0.121 Angle : 0.553 13.742 29812 Z= 0.273 Chirality : 0.041 0.193 3461 Planarity : 0.003 0.041 3792 Dihedral : 7.185 102.749 3023 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 3.56 % Allowed : 22.65 % Favored : 73.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.27 (0.16), residues: 2717 helix: 1.22 (0.15), residues: 1266 sheet: -0.46 (0.23), residues: 509 loop : -0.78 (0.20), residues: 942 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1403 HIS 0.003 0.001 HIS F 153 PHE 0.014 0.001 PHE A1717 TYR 0.023 0.001 TYR G 249 ARG 0.006 0.000 ARG E 270 Details of bonding type rmsd hydrogen bonds : bond 0.03234 ( 1151) hydrogen bonds : angle 4.34142 ( 3318) covalent geometry : bond 0.00282 (22052) covalent geometry : angle 0.55269 (29812) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 398 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 312 time to evaluate : 2.637 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1089 LEU cc_start: 0.6065 (OUTLIER) cc_final: 0.5734 (mp) REVERT: A 1318 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7833 (mm) REVERT: A 1490 HIS cc_start: 0.7714 (t-170) cc_final: 0.7494 (t-170) REVERT: A 1501 MET cc_start: 0.7009 (mmp) cc_final: 0.6673 (mmm) REVERT: B 54 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7442 (mp0) REVERT: B 89 LEU cc_start: 0.7674 (OUTLIER) cc_final: 0.6990 (tp) REVERT: C 37 HIS cc_start: 0.7833 (OUTLIER) cc_final: 0.7454 (m90) REVERT: D 93 ARG cc_start: 0.7060 (mtp85) cc_final: 0.6723 (mtp180) REVERT: D 94 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7387 (mm-30) REVERT: D 151 GLU cc_start: 0.7604 (mp0) cc_final: 0.7212 (mp0) REVERT: D 317 ASN cc_start: 0.7928 (m-40) cc_final: 0.7605 (m-40) REVERT: E 105 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.7159 (ttp80) REVERT: E 112 LEU cc_start: 0.7505 (OUTLIER) cc_final: 0.7002 (mt) REVERT: E 279 TYR cc_start: 0.7887 (OUTLIER) cc_final: 0.7469 (m-80) REVERT: F 25 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7577 (pm20) REVERT: F 28 TRP cc_start: 0.8020 (m100) cc_final: 0.7575 (m100) REVERT: F 198 GLU cc_start: 0.6913 (mt-10) cc_final: 0.6326 (tm-30) REVERT: F 199 MET cc_start: 0.7333 (tmm) cc_final: 0.7074 (tmm) REVERT: G 40 MET cc_start: 0.8412 (tpt) cc_final: 0.7933 (tpp) REVERT: G 124 GLU cc_start: 0.5452 (mt-10) cc_final: 0.4768 (pm20) REVERT: H 21 ASP cc_start: 0.7573 (t0) cc_final: 0.7216 (t0) REVERT: H 162 CYS cc_start: 0.5180 (m) cc_final: 0.4001 (p) REVERT: H 251 LEU cc_start: 0.8115 (tp) cc_final: 0.7801 (tt) outliers start: 86 outliers final: 68 residues processed: 378 average time/residue: 0.3344 time to fit residues: 193.8558 Evaluate side-chains 369 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 292 time to evaluate : 2.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1318 LEU Chi-restraints excluded: chain A residue 1369 ILE Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain A residue 1781 SER Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 332 ASN Chi-restraints excluded: chain C residue 17 ILE Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 113 THR Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 249 ASN Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 279 TYR Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 22 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 246 HIS Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 81 CYS Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 65 optimal weight: 2.9990 chunk 231 optimal weight: 20.0000 chunk 182 optimal weight: 4.9990 chunk 156 optimal weight: 2.9990 chunk 176 optimal weight: 0.9990 chunk 45 optimal weight: 0.8980 chunk 33 optimal weight: 0.5980 chunk 82 optimal weight: 0.9990 chunk 136 optimal weight: 3.9990 chunk 179 optimal weight: 2.9990 chunk 125 optimal weight: 0.6980 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 945 ASN A1789 ASN B 332 ASN E 301 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4301 r_free = 0.4301 target = 0.195727 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.151125 restraints weight = 27821.159| |-----------------------------------------------------------------------------| r_work (start): 0.3802 rms_B_bonded: 2.72 r_work: 0.3592 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.3592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7761 moved from start: 0.1631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 22052 Z= 0.116 Angle : 0.558 10.949 29812 Z= 0.274 Chirality : 0.041 0.304 3461 Planarity : 0.003 0.042 3792 Dihedral : 7.142 105.906 3023 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 3.43 % Allowed : 22.90 % Favored : 73.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.36 (0.16), residues: 2717 helix: 1.31 (0.15), residues: 1267 sheet: -0.42 (0.23), residues: 509 loop : -0.75 (0.20), residues: 941 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1403 HIS 0.003 0.001 HIS E 301 PHE 0.013 0.001 PHE A1717 TYR 0.021 0.001 TYR G 249 ARG 0.006 0.000 ARG E 270 Details of bonding type rmsd hydrogen bonds : bond 0.03177 ( 1151) hydrogen bonds : angle 4.30357 ( 3318) covalent geometry : bond 0.00270 (22052) covalent geometry : angle 0.55795 (29812) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5434 Ramachandran restraints generated. 2717 Oldfield, 0 Emsley, 2717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 389 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 306 time to evaluate : 2.702 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1089 LEU cc_start: 0.6083 (OUTLIER) cc_final: 0.5699 (mp) REVERT: A 1318 LEU cc_start: 0.8101 (OUTLIER) cc_final: 0.7839 (mm) REVERT: A 1325 MET cc_start: 0.7083 (mmt) cc_final: 0.6281 (mmm) REVERT: A 1490 HIS cc_start: 0.7726 (t-170) cc_final: 0.7515 (t-170) REVERT: A 1501 MET cc_start: 0.7028 (mmp) cc_final: 0.6705 (mmm) REVERT: B 54 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7453 (mp0) REVERT: B 89 LEU cc_start: 0.7673 (OUTLIER) cc_final: 0.6994 (tp) REVERT: C 37 HIS cc_start: 0.7827 (OUTLIER) cc_final: 0.7497 (m90) REVERT: D 93 ARG cc_start: 0.7061 (mtp85) cc_final: 0.6727 (mtp180) REVERT: D 151 GLU cc_start: 0.7613 (mp0) cc_final: 0.7212 (mp0) REVERT: D 317 ASN cc_start: 0.7918 (m-40) cc_final: 0.7614 (m-40) REVERT: E 105 ARG cc_start: 0.7546 (OUTLIER) cc_final: 0.7148 (ttp80) REVERT: E 112 LEU cc_start: 0.7493 (OUTLIER) cc_final: 0.6990 (mt) REVERT: F 25 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7575 (pm20) REVERT: F 28 TRP cc_start: 0.8008 (m100) cc_final: 0.7567 (m100) REVERT: F 198 GLU cc_start: 0.6884 (mt-10) cc_final: 0.6317 (tm-30) REVERT: F 199 MET cc_start: 0.7291 (tmm) cc_final: 0.7002 (tmm) REVERT: G 40 MET cc_start: 0.8396 (tpt) cc_final: 0.7921 (tpp) REVERT: G 124 GLU cc_start: 0.5466 (mt-10) cc_final: 0.4702 (pm20) REVERT: H 21 ASP cc_start: 0.7585 (t0) cc_final: 0.7216 (t0) REVERT: H 162 CYS cc_start: 0.5179 (m) cc_final: 0.3994 (p) REVERT: H 251 LEU cc_start: 0.8116 (tp) cc_final: 0.7812 (tt) outliers start: 83 outliers final: 64 residues processed: 367 average time/residue: 0.3423 time to fit residues: 192.6507 Evaluate side-chains 375 residues out of total 2419 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 303 time to evaluate : 2.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1089 LEU Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 VAL Chi-restraints excluded: chain A residue 1307 VAL Chi-restraints excluded: chain A residue 1318 LEU Chi-restraints excluded: chain A residue 1376 ARG Chi-restraints excluded: chain A residue 1397 ILE Chi-restraints excluded: chain A residue 1483 ILE Chi-restraints excluded: chain A residue 1495 LEU Chi-restraints excluded: chain A residue 1657 SER Chi-restraints excluded: chain A residue 1664 THR Chi-restraints excluded: chain A residue 1708 LEU Chi-restraints excluded: chain A residue 1728 LEU Chi-restraints excluded: chain A residue 1759 SER Chi-restraints excluded: chain A residue 1777 SER Chi-restraints excluded: chain B residue 54 GLU Chi-restraints excluded: chain B residue 89 LEU Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 37 HIS Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 87 VAL Chi-restraints excluded: chain C residue 113 THR Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain D residue 59 VAL Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 220 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 256 GLU Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain E residue 105 ARG Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 117 GLN Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 199 VAL Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 230 CYS Chi-restraints excluded: chain E residue 250 ASP Chi-restraints excluded: chain E residue 275 ARG Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 25 GLU Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 94 ASP Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 112 SER Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 137 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 196 THR Chi-restraints excluded: chain F residue 241 ILE Chi-restraints excluded: chain G residue 52 LEU Chi-restraints excluded: chain G residue 66 LEU Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 59 THR Chi-restraints excluded: chain H residue 73 THR Chi-restraints excluded: chain H residue 81 CYS Chi-restraints excluded: chain H residue 89 THR Chi-restraints excluded: chain H residue 206 THR Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 247 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 199 optimal weight: 0.5980 chunk 243 optimal weight: 9.9990 chunk 128 optimal weight: 5.9990 chunk 46 optimal weight: 0.0070 chunk 113 optimal weight: 6.9990 chunk 147 optimal weight: 0.8980 chunk 269 optimal weight: 4.9990 chunk 239 optimal weight: 0.8980 chunk 245 optimal weight: 20.0000 chunk 168 optimal weight: 7.9990 chunk 75 optimal weight: 1.9990 overall best weight: 0.8800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1789 ASN B 332 ASN C 148 ASN E 301 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4331 r_free = 0.4331 target = 0.196595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3913 r_free = 0.3913 target = 0.153921 restraints weight = 28108.793| |-----------------------------------------------------------------------------| r_work (start): 0.3857 rms_B_bonded: 2.31 r_work: 0.3650 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.3650 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.1659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 22052 Z= 0.114 Angle : 0.560 12.834 29812 Z= 0.274 Chirality : 0.041 0.221 3461 Planarity : 0.003 0.041 3792 Dihedral : 7.020 108.783 3021 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 3.31 % Allowed : 22.86 % Favored : 73.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.42 (0.16), residues: 2717 helix: 1.36 (0.15), residues: 1267 sheet: -0.40 (0.23), residues: 513 loop : -0.73 (0.20), residues: 937 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1403 HIS 0.003 0.001 HIS E 301 PHE 0.012 0.001 PHE A1717 TYR 0.013 0.001 TYR A1508 ARG 0.007 0.000 ARG A1414 Details of bonding type rmsd hydrogen bonds : bond 0.03125 ( 1151) hydrogen bonds : angle 4.24172 ( 3318) covalent geometry : bond 0.00268 (22052) covalent geometry : angle 0.55986 (29812) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11632.84 seconds wall clock time: 202 minutes 31.51 seconds (12151.51 seconds total)