Starting phenix.real_space_refine on Sun Dec 29 14:34:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.27 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.map" model { file = "/net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ew7_31349/12_2024/7ew7_31349.cif" } resolution = 3.27 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.082 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1983 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 65 5.16 5 C 5743 2.51 5 N 1520 2.21 5 O 1670 1.98 5 F 6 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 9004 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1838 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 225} Chain breaks: 1 Chain: "B" Number of atoms: 2611 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2611 Classifications: {'peptide': 340} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 334} Chain: "C" Number of atoms: 445 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 445 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 4, 'TRANS': 53} Chain: "D" Number of atoms: 2297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2297 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 6, 'TRANS': 279} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "E" Number of atoms: 1783 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1783 Classifications: {'peptide': 232} Link IDs: {'PTRANS': 10, 'TRANS': 221} Chain breaks: 1 Chain: "D" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 30 Unusual residues: {'JEX': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.51, per 1000 atoms: 0.61 Number of scatterers: 9004 At special positions: 0 Unit cell: (96.05, 119.85, 133.45, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 65 16.00 F 6 9.00 O 1670 8.00 N 1520 7.00 C 5743 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS D 184 " - pdb=" SG CYS D 191 " distance=2.03 Simple disulfide: pdb=" SG CYS D 282 " - pdb=" SG CYS D 287 " distance=2.04 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.03 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: 2.44 Conformation dependent library (CDL) restraints added in 1.0 seconds 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2142 Finding SS restraints... Secondary structure from input PDB file: 26 helices and 15 sheets defined 36.6% alpha, 19.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.19 Creating SS restraints... Processing helix chain 'A' and resid 8 through 28 removed outlier: 3.600A pdb=" N VAL A 13 " --> pdb=" O ASP A 9 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU A 14 " --> pdb=" O LYS A 10 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLU A 28 " --> pdb=" O ARG A 24 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 53 removed outlier: 3.506A pdb=" N MET A 53 " --> pdb=" O ILE A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 209 through 216 removed outlier: 4.000A pdb=" N ILE A 212 " --> pdb=" O LYS A 209 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N HIS A 213 " --> pdb=" O LYS A 210 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N CYS A 214 " --> pdb=" O TRP A 211 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU A 216 " --> pdb=" O HIS A 213 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 255 removed outlier: 3.611A pdb=" N GLU A 245 " --> pdb=" O ASN A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 271 through 281 removed outlier: 3.872A pdb=" N LYS A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 removed outlier: 3.994A pdb=" N ILE A 285 " --> pdb=" O PRO A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 309 removed outlier: 4.008A pdb=" N ALA A 301 " --> pdb=" O GLU A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 351 removed outlier: 3.710A pdb=" N ASN A 331 " --> pdb=" O THR A 327 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N CYS A 351 " --> pdb=" O ASN A 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 25 removed outlier: 3.507A pdb=" N CYS B 25 " --> pdb=" O ALA B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 34 removed outlier: 3.809A pdb=" N ILE B 33 " --> pdb=" O THR B 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 23 removed outlier: 4.328A pdb=" N GLN C 11 " --> pdb=" O ALA C 7 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 44 Processing helix chain 'C' and resid 45 through 48 removed outlier: 3.975A pdb=" N ASP C 48 " --> pdb=" O ALA C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 45 through 48' Processing helix chain 'D' and resid 23 through 33 removed outlier: 3.703A pdb=" N ARG D 27 " --> pdb=" O ASP D 23 " (cutoff:3.500A) Processing helix chain 'D' and resid 47 through 73 removed outlier: 3.854A pdb=" N VAL D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU D 54 " --> pdb=" O VAL D 50 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE D 55 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR D 73 " --> pdb=" O THR D 69 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 105 removed outlier: 3.838A pdb=" N PHE D 83 " --> pdb=" O PRO D 79 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ILE D 84 " --> pdb=" O MET D 80 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLY D 85 " --> pdb=" O TYR D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 106 through 111 removed outlier: 3.578A pdb=" N THR D 109 " --> pdb=" O GLY D 106 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N TYR D 110 " --> pdb=" O ALA D 107 " (cutoff:3.500A) Processing helix chain 'D' and resid 113 through 148 removed outlier: 4.101A pdb=" N MET D 124 " --> pdb=" O ARG D 120 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE D 125 " --> pdb=" O GLU D 121 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS D 148 " --> pdb=" O ILE D 144 " (cutoff:3.500A) Processing helix chain 'D' and resid 156 through 181 removed outlier: 4.205A pdb=" N LEU D 160 " --> pdb=" O ASN D 156 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LEU D 162 " --> pdb=" O PHE D 158 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N CYS D 167 " --> pdb=" O LEU D 163 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TRP D 168 " --> pdb=" O ILE D 164 " (cutoff:3.500A) Proline residue: D 178 - end of helix removed outlier: 3.565A pdb=" N GLY D 181 " --> pdb=" O LEU D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 199 through 235 removed outlier: 3.951A pdb=" N ILE D 203 " --> pdb=" O HIS D 199 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU D 204 " --> pdb=" O LYS D 200 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N THR D 208 " --> pdb=" O LEU D 204 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL D 209 " --> pdb=" O PHE D 205 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG D 233 " --> pdb=" O ARG D 229 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG D 234 " --> pdb=" O THR D 230 " (cutoff:3.500A) Processing helix chain 'D' and resid 249 through 269 removed outlier: 3.514A pdb=" N ALA D 253 " --> pdb=" O GLU D 249 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N CYS D 268 " --> pdb=" O VAL D 264 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N TRP D 269 " --> pdb=" O PHE D 265 " (cutoff:3.500A) Processing helix chain 'D' and resid 269 through 282 Processing helix chain 'D' and resid 288 through 292 Processing helix chain 'D' and resid 297 through 313 removed outlier: 3.857A pdb=" N VAL D 301 " --> pdb=" O LEU D 297 " (cutoff:3.500A) Proline residue: D 308 - end of helix Processing helix chain 'D' and resid 315 through 325 removed outlier: 3.712A pdb=" N ARG D 319 " --> pdb=" O ASN D 315 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 32 removed outlier: 3.561A pdb=" N PHE E 32 " --> pdb=" O PHE E 29 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 190 removed outlier: 3.526A pdb=" N VAL A 185 " --> pdb=" O ASP A 200 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 8.280A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N LEU A 39 " --> pdb=" O CYS A 224 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 52 removed outlier: 3.732A pdb=" N ARG B 46 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N PHE B 335 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER B 331 " --> pdb=" O PHE B 335 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ALA B 328 " --> pdb=" O LEU B 318 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU B 318 " --> pdb=" O ALA B 328 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N GLY B 330 " --> pdb=" O SER B 316 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.856A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU B 70 " --> pdb=" O TRP B 82 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ILE B 81 " --> pdb=" O VAL B 90 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 111 through 114 removed outlier: 6.328A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 7.043A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 190 through 192 removed outlier: 3.978A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 232 through 234 removed outlier: 3.594A pdb=" N PHE B 241 " --> pdb=" O PHE B 253 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N CYS B 250 " --> pdb=" O TYR B 264 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 277 removed outlier: 3.594A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 4 through 7 removed outlier: 3.528A pdb=" N VAL E 5 " --> pdb=" O SER E 23 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 11 through 12 Processing sheet with id=AB2, first strand: chain 'E' and resid 58 through 60 removed outlier: 6.754A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 58 through 60 removed outlier: 6.754A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 141 through 142 removed outlier: 3.620A pdb=" N VAL E 155 " --> pdb=" O ILE E 216 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.342A pdb=" N VAL E 147 " --> pdb=" O GLU E 246 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N TRP E 176 " --> pdb=" O LEU E 188 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.342A pdb=" N VAL E 147 " --> pdb=" O GLU E 246 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR E 238 " --> pdb=" O GLN E 231 " (cutoff:3.500A) 378 hydrogen bonds defined for protein. 1083 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: 2.68 Time building geometry restraints manager: 2.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1727 1.33 - 1.45: 2319 1.45 - 1.57: 5046 1.57 - 1.69: 0 1.69 - 1.82: 93 Bond restraints: 9185 Sorted by residual: bond pdb=" C07 JEX D 401 " pdb=" C08 JEX D 401 " ideal model delta sigma weight residual 1.474 1.383 0.091 2.00e-02 2.50e+03 2.07e+01 bond pdb=" C17 JEX D 401 " pdb=" C19 JEX D 401 " ideal model delta sigma weight residual 1.463 1.377 0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C23 JEX D 401 " pdb=" C25 JEX D 401 " ideal model delta sigma weight residual 1.498 1.548 -0.050 2.00e-02 2.50e+03 6.25e+00 bond pdb=" CA MET D 149 " pdb=" C MET D 149 " ideal model delta sigma weight residual 1.523 1.491 0.032 1.30e-02 5.92e+03 6.22e+00 bond pdb=" C05 JEX D 401 " pdb=" C14 JEX D 401 " ideal model delta sigma weight residual 1.439 1.390 0.049 2.00e-02 2.50e+03 5.98e+00 ... (remaining 9180 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 12241 1.87 - 3.75: 147 3.75 - 5.62: 28 5.62 - 7.49: 10 7.49 - 9.37: 6 Bond angle restraints: 12432 Sorted by residual: angle pdb=" N LYS D 150 " pdb=" CA LYS D 150 " pdb=" C LYS D 150 " ideal model delta sigma weight residual 111.36 119.73 -8.37 1.09e+00 8.42e-01 5.89e+01 angle pdb=" N ASN D 153 " pdb=" CA ASN D 153 " pdb=" C ASN D 153 " ideal model delta sigma weight residual 111.28 119.24 -7.96 1.09e+00 8.42e-01 5.33e+01 angle pdb=" N LEU D 147 " pdb=" CA LEU D 147 " pdb=" C LEU D 147 " ideal model delta sigma weight residual 111.07 116.80 -5.73 1.07e+00 8.73e-01 2.87e+01 angle pdb=" N HIS D 152 " pdb=" CA HIS D 152 " pdb=" C HIS D 152 " ideal model delta sigma weight residual 108.75 117.66 -8.91 1.71e+00 3.42e-01 2.71e+01 angle pdb=" N SER D 49 " pdb=" CA SER D 49 " pdb=" C SER D 49 " ideal model delta sigma weight residual 111.11 116.18 -5.07 1.20e+00 6.94e-01 1.79e+01 ... (remaining 12427 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 4950 17.84 - 35.68: 420 35.68 - 53.52: 73 53.52 - 71.36: 13 71.36 - 89.20: 7 Dihedral angle restraints: 5463 sinusoidal: 2143 harmonic: 3320 Sorted by residual: dihedral pdb=" CB CYS D 184 " pdb=" SG CYS D 184 " pdb=" SG CYS D 191 " pdb=" CB CYS D 191 " ideal model delta sinusoidal sigma weight residual -86.00 -126.75 40.75 1 1.00e+01 1.00e-02 2.33e+01 dihedral pdb=" C HIS D 152 " pdb=" N HIS D 152 " pdb=" CA HIS D 152 " pdb=" CB HIS D 152 " ideal model delta harmonic sigma weight residual -122.60 -131.63 9.03 0 2.50e+00 1.60e-01 1.30e+01 dihedral pdb=" N HIS D 152 " pdb=" C HIS D 152 " pdb=" CA HIS D 152 " pdb=" CB HIS D 152 " ideal model delta harmonic sigma weight residual 122.80 131.74 -8.94 0 2.50e+00 1.60e-01 1.28e+01 ... (remaining 5460 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.079: 1322 0.079 - 0.157: 92 0.157 - 0.236: 3 0.236 - 0.314: 2 0.314 - 0.393: 3 Chirality restraints: 1422 Sorted by residual: chirality pdb=" CA HIS D 152 " pdb=" N HIS D 152 " pdb=" C HIS D 152 " pdb=" CB HIS D 152 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.86e+00 chirality pdb=" CA LYS D 150 " pdb=" N LYS D 150 " pdb=" C LYS D 150 " pdb=" CB LYS D 150 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.00e+00 chirality pdb=" CA ASN D 153 " pdb=" N ASN D 153 " pdb=" C ASN D 153 " pdb=" CB ASN D 153 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.90e+00 ... (remaining 1419 not shown) Planarity restraints: 1553 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C02 JEX D 401 " -0.010 2.00e-02 2.50e+03 1.79e-02 6.44e+00 pdb=" C03 JEX D 401 " -0.003 2.00e-02 2.50e+03 pdb=" C05 JEX D 401 " 0.033 2.00e-02 2.50e+03 pdb=" C06 JEX D 401 " 0.008 2.00e-02 2.50e+03 pdb=" C07 JEX D 401 " 0.004 2.00e-02 2.50e+03 pdb=" C08 JEX D 401 " -0.008 2.00e-02 2.50e+03 pdb=" C14 JEX D 401 " -0.034 2.00e-02 2.50e+03 pdb=" S04 JEX D 401 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C05 JEX D 401 " -0.025 2.00e-02 2.50e+03 1.81e-02 5.71e+00 pdb=" C14 JEX D 401 " 0.039 2.00e-02 2.50e+03 pdb=" C17 JEX D 401 " -0.003 2.00e-02 2.50e+03 pdb=" C19 JEX D 401 " -0.005 2.00e-02 2.50e+03 pdb=" N16 JEX D 401 " -0.005 2.00e-02 2.50e+03 pdb=" N18 JEX D 401 " 0.003 2.00e-02 2.50e+03 pdb=" O15 JEX D 401 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS D 150 " 0.010 2.00e-02 2.50e+03 2.16e-02 4.66e+00 pdb=" C LYS D 150 " -0.037 2.00e-02 2.50e+03 pdb=" O LYS D 150 " 0.014 2.00e-02 2.50e+03 pdb=" N LEU D 151 " 0.013 2.00e-02 2.50e+03 ... (remaining 1550 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.59: 69 2.59 - 3.17: 7219 3.17 - 3.75: 13132 3.75 - 4.32: 17249 4.32 - 4.90: 30228 Nonbonded interactions: 67897 Sorted by model distance: nonbonded pdb=" O SER D 232 " pdb=" OG1 THR D 236 " model vdw 2.016 3.040 nonbonded pdb=" OG SER B 331 " pdb=" OD1 ASP B 333 " model vdw 2.218 3.040 nonbonded pdb=" OG SER E 17 " pdb=" O MET E 83 " model vdw 2.222 3.040 nonbonded pdb=" OG SER B 281 " pdb=" OD2 ASP C 48 " model vdw 2.275 3.040 nonbonded pdb=" OG SER D 192 " pdb=" O LEU D 195 " model vdw 2.278 3.040 ... (remaining 67892 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.050 Construct map_model_manager: 0.000 Extract box with map and model: 0.390 Check model and map are aligned: 0.070 Set scattering table: 0.070 Process input model: 23.480 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.040 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: 0.000 Load rotamer database and sin/cos tables:2.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 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 0.091 9185 Z= 0.192 Angle : 0.595 9.368 12432 Z= 0.343 Chirality : 0.044 0.393 1422 Planarity : 0.003 0.050 1553 Dihedral : 13.517 89.196 3312 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 6.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % Rotamer: Outliers : 0.71 % Allowed : 4.47 % Favored : 94.82 % 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: -2.17 (0.23), residues: 1126 helix: 0.10 (0.25), residues: 380 sheet: -1.53 (0.31), residues: 265 loop : -2.66 (0.22), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 176 HIS 0.002 0.000 HIS D 152 PHE 0.020 0.001 PHE E 108 TYR 0.015 0.001 TYR E 190 ARG 0.006 0.000 ARG C 13 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 169 time to evaluate : 1.103 Fit side-chains REVERT: A 25 GLU cc_start: 0.7934 (tm-30) cc_final: 0.7446 (tm-30) REVERT: A 51 LYS cc_start: 0.8419 (ptmm) cc_final: 0.8024 (pttm) REVERT: B 268 ASN cc_start: 0.7754 (t0) cc_final: 0.7484 (t0) REVERT: D 68 LEU cc_start: 0.8510 (mm) cc_final: 0.8185 (mm) REVERT: D 80 MET cc_start: 0.7852 (tpt) cc_final: 0.7621 (tpt) REVERT: D 81 TYR cc_start: 0.7927 (m-80) cc_final: 0.7420 (m-80) REVERT: D 141 GLU cc_start: 0.7159 (tm-30) cc_final: 0.6659 (tm-30) REVERT: D 149 MET cc_start: 0.7558 (mtt) cc_final: 0.6657 (mmt) REVERT: D 151 LEU cc_start: 0.7603 (OUTLIER) cc_final: 0.7010 (tt) REVERT: D 292 ARG cc_start: 0.8159 (mtp85) cc_final: 0.6748 (ptp90) REVERT: D 323 ILE cc_start: 0.8832 (mm) cc_final: 0.8618 (mt) REVERT: E 39 GLN cc_start: 0.7738 (tm-30) cc_final: 0.6608 (tm-30) REVERT: E 183 GLN cc_start: 0.8395 (pm20) cc_final: 0.8030 (pm20) outliers start: 7 outliers final: 5 residues processed: 176 average time/residue: 0.2662 time to fit residues: 61.4366 Evaluate side-chains 135 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 129 time to evaluate : 1.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 53 ILE Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 158 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 1.9990 chunk 84 optimal weight: 7.9990 chunk 47 optimal weight: 2.9990 chunk 28 optimal weight: 5.9990 chunk 57 optimal weight: 8.9990 chunk 45 optimal weight: 0.8980 chunk 87 optimal weight: 0.8980 chunk 33 optimal weight: 0.7980 chunk 53 optimal weight: 0.2980 chunk 65 optimal weight: 7.9990 chunk 101 optimal weight: 4.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 ASN A 294 ASN A 333 GLN B 75 GLN B 220 GLN B 239 ASN C 11 GLN D 116 GLN D 183 ASN D 303 ASN ** E 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7113 moved from start: 0.1318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 9185 Z= 0.178 Angle : 0.514 7.655 12432 Z= 0.269 Chirality : 0.041 0.162 1422 Planarity : 0.004 0.055 1553 Dihedral : 4.591 56.354 1265 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 2.13 % Allowed : 11.37 % Favored : 86.50 % 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: -1.10 (0.24), residues: 1126 helix: 1.48 (0.27), residues: 384 sheet: -1.22 (0.33), residues: 240 loop : -2.31 (0.23), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 47 HIS 0.004 0.001 HIS E 167 PHE 0.019 0.001 PHE E 108 TYR 0.019 0.001 TYR E 190 ARG 0.002 0.000 ARG C 13 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 132 time to evaluate : 1.034 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 268 ASN cc_start: 0.7787 (t0) cc_final: 0.7461 (t0) REVERT: D 68 LEU cc_start: 0.8581 (mm) cc_final: 0.8210 (mm) REVERT: D 80 MET cc_start: 0.7975 (tpt) cc_final: 0.7601 (tpt) REVERT: D 81 TYR cc_start: 0.8100 (m-80) cc_final: 0.7833 (m-80) REVERT: D 141 GLU cc_start: 0.7277 (tm-30) cc_final: 0.6701 (tm-30) REVERT: D 149 MET cc_start: 0.7557 (mtt) cc_final: 0.6489 (mmt) REVERT: D 151 LEU cc_start: 0.7542 (OUTLIER) cc_final: 0.7073 (tt) REVERT: D 292 ARG cc_start: 0.8029 (mtp85) cc_final: 0.6659 (mpp-170) REVERT: D 323 ILE cc_start: 0.8779 (mm) cc_final: 0.8552 (mt) REVERT: E 39 GLN cc_start: 0.8102 (tm-30) cc_final: 0.6968 (tm-30) REVERT: E 183 GLN cc_start: 0.8368 (pm20) cc_final: 0.8013 (pm20) outliers start: 21 outliers final: 19 residues processed: 145 average time/residue: 0.2209 time to fit residues: 44.4320 Evaluate side-chains 141 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 121 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 158 PHE Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 56 optimal weight: 9.9990 chunk 31 optimal weight: 1.9990 chunk 84 optimal weight: 0.9990 chunk 69 optimal weight: 1.9990 chunk 28 optimal weight: 5.9990 chunk 101 optimal weight: 0.4980 chunk 110 optimal weight: 0.7980 chunk 90 optimal weight: 0.6980 chunk 34 optimal weight: 0.5980 chunk 81 optimal weight: 1.9990 chunk 100 optimal weight: 3.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 13 GLN B 220 GLN ** E 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7099 moved from start: 0.1587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9185 Z= 0.147 Angle : 0.476 7.276 12432 Z= 0.248 Chirality : 0.040 0.157 1422 Planarity : 0.003 0.054 1553 Dihedral : 4.435 52.322 1261 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 5.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 2.23 % Allowed : 14.52 % Favored : 83.25 % 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: -0.65 (0.25), residues: 1126 helix: 2.04 (0.28), residues: 379 sheet: -1.04 (0.33), residues: 251 loop : -2.15 (0.24), residues: 496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 211 HIS 0.003 0.001 HIS E 167 PHE 0.018 0.001 PHE E 108 TYR 0.017 0.001 TYR E 190 ARG 0.003 0.000 ARG A 21 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 134 time to evaluate : 1.080 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 175 GLN cc_start: 0.8100 (pt0) cc_final: 0.7096 (pm20) REVERT: B 259 GLN cc_start: 0.7564 (tt0) cc_final: 0.7319 (tt0) REVERT: B 268 ASN cc_start: 0.7801 (t0) cc_final: 0.7450 (t0) REVERT: D 68 LEU cc_start: 0.8539 (mm) cc_final: 0.8125 (mm) REVERT: D 80 MET cc_start: 0.7940 (tpt) cc_final: 0.7558 (tpt) REVERT: D 81 TYR cc_start: 0.8129 (m-80) cc_final: 0.7875 (m-80) REVERT: D 141 GLU cc_start: 0.7300 (tm-30) cc_final: 0.6673 (tm-30) REVERT: D 149 MET cc_start: 0.7646 (mtt) cc_final: 0.6647 (mmt) REVERT: D 151 LEU cc_start: 0.7446 (OUTLIER) cc_final: 0.7183 (tt) REVERT: D 292 ARG cc_start: 0.8051 (mtp85) cc_final: 0.6670 (mpp-170) REVERT: D 323 ILE cc_start: 0.8727 (mm) cc_final: 0.8479 (mt) REVERT: E 39 GLN cc_start: 0.8080 (tm-30) cc_final: 0.6984 (tm-30) REVERT: E 93 MET cc_start: 0.6059 (mmm) cc_final: 0.5813 (mmm) REVERT: E 183 GLN cc_start: 0.8340 (pm20) cc_final: 0.7954 (pm20) outliers start: 22 outliers final: 18 residues processed: 149 average time/residue: 0.2132 time to fit residues: 44.2035 Evaluate side-chains 138 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 119 time to evaluate : 1.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 76 optimal weight: 0.8980 chunk 52 optimal weight: 7.9990 chunk 11 optimal weight: 0.3980 chunk 48 optimal weight: 3.9990 chunk 68 optimal weight: 5.9990 chunk 102 optimal weight: 20.0000 chunk 108 optimal weight: 10.0000 chunk 53 optimal weight: 4.9990 chunk 96 optimal weight: 0.1980 chunk 29 optimal weight: 0.5980 chunk 90 optimal weight: 20.0000 overall best weight: 1.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 75 GLN ** E 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7153 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9185 Z= 0.202 Angle : 0.504 7.198 12432 Z= 0.264 Chirality : 0.041 0.180 1422 Planarity : 0.003 0.054 1553 Dihedral : 4.410 51.094 1259 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 2.94 % Allowed : 16.55 % Favored : 80.51 % 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: -0.40 (0.25), residues: 1126 helix: 2.43 (0.28), residues: 366 sheet: -1.07 (0.33), residues: 242 loop : -1.93 (0.24), residues: 518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 47 HIS 0.003 0.001 HIS E 167 PHE 0.014 0.001 PHE E 177 TYR 0.022 0.001 TYR E 190 ARG 0.004 0.000 ARG A 24 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 123 time to evaluate : 1.096 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 268 ASN cc_start: 0.7794 (t0) cc_final: 0.7449 (t0) REVERT: D 68 LEU cc_start: 0.8518 (mm) cc_final: 0.8249 (mt) REVERT: D 80 MET cc_start: 0.8010 (tpt) cc_final: 0.7540 (tpt) REVERT: D 141 GLU cc_start: 0.7281 (tm-30) cc_final: 0.6609 (tm-30) REVERT: D 149 MET cc_start: 0.7707 (mtt) cc_final: 0.6677 (mmt) REVERT: D 151 LEU cc_start: 0.7421 (OUTLIER) cc_final: 0.7114 (tt) REVERT: D 185 ILE cc_start: 0.7108 (pt) cc_final: 0.6692 (mp) REVERT: D 292 ARG cc_start: 0.8085 (mtp85) cc_final: 0.6709 (mpp-170) REVERT: D 323 ILE cc_start: 0.8718 (mm) cc_final: 0.8468 (mt) REVERT: E 39 GLN cc_start: 0.8052 (tm-30) cc_final: 0.6941 (tm-30) REVERT: E 183 GLN cc_start: 0.8158 (pm20) cc_final: 0.7785 (pm20) outliers start: 29 outliers final: 26 residues processed: 141 average time/residue: 0.2077 time to fit residues: 41.5684 Evaluate side-chains 143 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 116 time to evaluate : 1.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 22 CYS Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 61 optimal weight: 7.9990 chunk 1 optimal weight: 1.9990 chunk 80 optimal weight: 0.9980 chunk 44 optimal weight: 0.9980 chunk 92 optimal weight: 0.6980 chunk 74 optimal weight: 6.9990 chunk 0 optimal weight: 7.9990 chunk 55 optimal weight: 4.9990 chunk 97 optimal weight: 6.9990 chunk 27 optimal weight: 1.9990 chunk 36 optimal weight: 2.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 13 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7168 moved from start: 0.2058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9185 Z= 0.211 Angle : 0.498 6.924 12432 Z= 0.263 Chirality : 0.041 0.196 1422 Planarity : 0.003 0.050 1553 Dihedral : 4.456 51.594 1259 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 3.76 % Allowed : 16.85 % Favored : 79.39 % 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: -0.37 (0.25), residues: 1126 helix: 2.51 (0.28), residues: 366 sheet: -1.17 (0.33), residues: 244 loop : -1.89 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 47 HIS 0.004 0.001 HIS E 167 PHE 0.017 0.002 PHE E 177 TYR 0.021 0.001 TYR E 190 ARG 0.002 0.000 ARG B 150 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 121 time to evaluate : 1.065 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 118 ASP cc_start: 0.7144 (t0) cc_final: 0.6933 (t0) REVERT: B 175 GLN cc_start: 0.8166 (pt0) cc_final: 0.7179 (pm20) REVERT: B 259 GLN cc_start: 0.7435 (tt0) cc_final: 0.7228 (tt0) REVERT: B 268 ASN cc_start: 0.7788 (t0) cc_final: 0.7447 (t0) REVERT: D 68 LEU cc_start: 0.8589 (mm) cc_final: 0.8204 (mm) REVERT: D 77 HIS cc_start: 0.7721 (m-70) cc_final: 0.7518 (m-70) REVERT: D 80 MET cc_start: 0.7925 (tpt) cc_final: 0.7428 (tpt) REVERT: D 141 GLU cc_start: 0.7301 (tm-30) cc_final: 0.6593 (tm-30) REVERT: D 149 MET cc_start: 0.7666 (mtt) cc_final: 0.6698 (mmt) REVERT: D 151 LEU cc_start: 0.7418 (OUTLIER) cc_final: 0.7093 (tt) REVERT: D 185 ILE cc_start: 0.7155 (pt) cc_final: 0.6705 (mp) REVERT: D 220 LEU cc_start: 0.6875 (OUTLIER) cc_final: 0.6446 (mp) REVERT: D 292 ARG cc_start: 0.8128 (mtp85) cc_final: 0.6728 (mpp-170) REVERT: D 323 ILE cc_start: 0.8706 (mm) cc_final: 0.8462 (mt) REVERT: E 39 GLN cc_start: 0.8029 (tm-30) cc_final: 0.6902 (tm-30) REVERT: E 183 GLN cc_start: 0.8122 (pm20) cc_final: 0.7750 (pm20) REVERT: E 230 MET cc_start: 0.7789 (ttt) cc_final: 0.7090 (ttt) outliers start: 37 outliers final: 29 residues processed: 146 average time/residue: 0.1897 time to fit residues: 39.9701 Evaluate side-chains 146 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 115 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 22 CYS Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 97 optimal weight: 0.5980 chunk 21 optimal weight: 0.9980 chunk 63 optimal weight: 0.9980 chunk 26 optimal weight: 0.9990 chunk 108 optimal weight: 7.9990 chunk 89 optimal weight: 6.9990 chunk 50 optimal weight: 3.9990 chunk 9 optimal weight: 0.9990 chunk 35 optimal weight: 0.8980 chunk 56 optimal weight: 8.9990 chunk 104 optimal weight: 3.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7137 moved from start: 0.2147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 9185 Z= 0.159 Angle : 0.470 6.369 12432 Z= 0.247 Chirality : 0.040 0.168 1422 Planarity : 0.003 0.051 1553 Dihedral : 4.347 51.768 1259 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 3.55 % Allowed : 18.17 % Favored : 78.27 % 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: -0.22 (0.25), residues: 1126 helix: 2.62 (0.28), residues: 366 sheet: -1.06 (0.32), residues: 242 loop : -1.81 (0.24), residues: 518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 47 HIS 0.002 0.001 HIS A 213 PHE 0.014 0.001 PHE E 108 TYR 0.016 0.001 TYR E 190 ARG 0.005 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 129 time to evaluate : 1.043 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 268 ASN cc_start: 0.7787 (t0) cc_final: 0.7453 (t0) REVERT: D 68 LEU cc_start: 0.8543 (mm) cc_final: 0.8168 (mm) REVERT: D 80 MET cc_start: 0.7920 (tpt) cc_final: 0.7481 (tpt) REVERT: D 141 GLU cc_start: 0.7292 (tm-30) cc_final: 0.6596 (tm-30) REVERT: D 149 MET cc_start: 0.7588 (mtt) cc_final: 0.6673 (mmt) REVERT: D 151 LEU cc_start: 0.7406 (OUTLIER) cc_final: 0.7114 (tt) REVERT: D 152 HIS cc_start: 0.5888 (OUTLIER) cc_final: 0.5017 (p-80) REVERT: D 185 ILE cc_start: 0.7180 (pt) cc_final: 0.6735 (mp) REVERT: D 220 LEU cc_start: 0.6858 (OUTLIER) cc_final: 0.6442 (mp) REVERT: D 292 ARG cc_start: 0.8104 (mtp85) cc_final: 0.6716 (mpp-170) REVERT: D 323 ILE cc_start: 0.8710 (mm) cc_final: 0.8458 (mt) REVERT: E 39 GLN cc_start: 0.8006 (tm-30) cc_final: 0.6926 (tm-30) REVERT: E 183 GLN cc_start: 0.8060 (pm20) cc_final: 0.7684 (pm20) REVERT: E 219 LEU cc_start: 0.7961 (tt) cc_final: 0.7758 (tt) REVERT: E 230 MET cc_start: 0.7755 (ttt) cc_final: 0.7127 (ttt) outliers start: 35 outliers final: 26 residues processed: 152 average time/residue: 0.2138 time to fit residues: 45.7489 Evaluate side-chains 149 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 120 time to evaluate : 1.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 12 optimal weight: 1.9990 chunk 61 optimal weight: 2.9990 chunk 79 optimal weight: 5.9990 chunk 91 optimal weight: 3.9990 chunk 60 optimal weight: 1.9990 chunk 107 optimal weight: 3.9990 chunk 67 optimal weight: 0.9980 chunk 65 optimal weight: 4.9990 chunk 49 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 chunk 43 optimal weight: 1.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 268 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7207 moved from start: 0.2338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 9185 Z= 0.268 Angle : 0.545 9.827 12432 Z= 0.286 Chirality : 0.042 0.233 1422 Planarity : 0.004 0.053 1553 Dihedral : 4.574 52.373 1259 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 5.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.42 % Favored : 94.58 % Rotamer: Outliers : 4.16 % Allowed : 18.58 % Favored : 77.26 % 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: -0.39 (0.25), residues: 1126 helix: 2.43 (0.28), residues: 370 sheet: -1.36 (0.31), residues: 265 loop : -1.79 (0.25), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 47 HIS 0.004 0.001 HIS E 167 PHE 0.032 0.002 PHE E 108 TYR 0.024 0.001 TYR E 190 ARG 0.005 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 122 time to evaluate : 1.147 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 47 THR cc_start: 0.8601 (OUTLIER) cc_final: 0.8142 (p) REVERT: B 118 ASP cc_start: 0.7127 (t0) cc_final: 0.6874 (t0) REVERT: B 268 ASN cc_start: 0.7820 (OUTLIER) cc_final: 0.7588 (t0) REVERT: D 68 LEU cc_start: 0.8623 (mm) cc_final: 0.8294 (mm) REVERT: D 80 MET cc_start: 0.7964 (tpt) cc_final: 0.7476 (tpt) REVERT: D 149 MET cc_start: 0.7678 (mtt) cc_final: 0.6802 (mmt) REVERT: D 151 LEU cc_start: 0.7413 (OUTLIER) cc_final: 0.7105 (tt) REVERT: D 185 ILE cc_start: 0.7228 (pt) cc_final: 0.6803 (mp) REVERT: D 220 LEU cc_start: 0.6870 (OUTLIER) cc_final: 0.6485 (mp) REVERT: D 292 ARG cc_start: 0.8124 (mtp85) cc_final: 0.6735 (mpp-170) REVERT: D 323 ILE cc_start: 0.8731 (mm) cc_final: 0.8492 (mt) REVERT: E 39 GLN cc_start: 0.7994 (tm-30) cc_final: 0.6798 (tm-30) REVERT: E 183 GLN cc_start: 0.8094 (pm20) cc_final: 0.7711 (pm20) REVERT: E 219 LEU cc_start: 0.8058 (tt) cc_final: 0.7846 (tt) outliers start: 41 outliers final: 31 residues processed: 148 average time/residue: 0.1955 time to fit residues: 41.3375 Evaluate side-chains 147 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 112 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 8 GLU Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 218 CYS Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 6.9990 chunk 32 optimal weight: 0.7980 chunk 21 optimal weight: 1.9990 chunk 20 optimal weight: 0.7980 chunk 68 optimal weight: 2.9990 chunk 73 optimal weight: 1.9990 chunk 53 optimal weight: 0.7980 chunk 10 optimal weight: 9.9990 chunk 84 optimal weight: 0.6980 chunk 98 optimal weight: 0.7980 chunk 103 optimal weight: 6.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 13 GLN B 268 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7149 moved from start: 0.2356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 9185 Z= 0.157 Angle : 0.502 10.250 12432 Z= 0.260 Chirality : 0.040 0.210 1422 Planarity : 0.003 0.050 1553 Dihedral : 4.416 52.240 1259 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 3.65 % Allowed : 19.49 % Favored : 76.85 % 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: -0.19 (0.26), residues: 1126 helix: 2.68 (0.28), residues: 367 sheet: -1.14 (0.32), residues: 252 loop : -1.78 (0.25), residues: 507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 47 HIS 0.002 0.001 HIS E 167 PHE 0.040 0.001 PHE E 108 TYR 0.016 0.001 TYR E 190 ARG 0.006 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 118 time to evaluate : 1.015 Fit side-chains revert: symmetry clash REVERT: B 118 ASP cc_start: 0.7029 (t0) cc_final: 0.6792 (t0) REVERT: B 268 ASN cc_start: 0.7825 (OUTLIER) cc_final: 0.7576 (t0) REVERT: D 68 LEU cc_start: 0.8643 (mm) cc_final: 0.8314 (mm) REVERT: D 80 MET cc_start: 0.7894 (tpt) cc_final: 0.7472 (tpt) REVERT: D 141 GLU cc_start: 0.7280 (tm-30) cc_final: 0.6517 (tm-30) REVERT: D 149 MET cc_start: 0.7599 (mtt) cc_final: 0.6744 (mmt) REVERT: D 151 LEU cc_start: 0.7393 (OUTLIER) cc_final: 0.7013 (tt) REVERT: D 152 HIS cc_start: 0.5918 (OUTLIER) cc_final: 0.5634 (m-70) REVERT: D 185 ILE cc_start: 0.7217 (pt) cc_final: 0.6798 (mp) REVERT: D 220 LEU cc_start: 0.6849 (OUTLIER) cc_final: 0.6469 (mp) REVERT: D 292 ARG cc_start: 0.8070 (mtp85) cc_final: 0.6691 (mpp-170) REVERT: D 323 ILE cc_start: 0.8722 (mm) cc_final: 0.8482 (mt) REVERT: E 39 GLN cc_start: 0.7989 (tm-30) cc_final: 0.6840 (tm-30) REVERT: E 183 GLN cc_start: 0.8054 (pm20) cc_final: 0.7678 (pm20) REVERT: E 230 MET cc_start: 0.7750 (ttt) cc_final: 0.7124 (tpt) outliers start: 36 outliers final: 26 residues processed: 143 average time/residue: 0.1980 time to fit residues: 40.3244 Evaluate side-chains 144 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 114 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 3.9990 chunk 100 optimal weight: 2.9990 chunk 103 optimal weight: 1.9990 chunk 60 optimal weight: 0.8980 chunk 43 optimal weight: 7.9990 chunk 78 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 90 optimal weight: 6.9990 chunk 95 optimal weight: 2.9990 chunk 66 optimal weight: 6.9990 chunk 106 optimal weight: 0.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 268 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.2477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 9185 Z= 0.290 Angle : 0.578 10.030 12432 Z= 0.301 Chirality : 0.043 0.255 1422 Planarity : 0.004 0.056 1553 Dihedral : 4.620 52.849 1259 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.22 % Favored : 93.78 % Rotamer: Outliers : 3.86 % Allowed : 19.09 % Favored : 77.06 % 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: -0.40 (0.25), residues: 1126 helix: 2.44 (0.28), residues: 370 sheet: -1.36 (0.31), residues: 259 loop : -1.81 (0.25), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 47 HIS 0.004 0.001 HIS E 167 PHE 0.033 0.002 PHE E 108 TYR 0.026 0.001 TYR E 190 ARG 0.007 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 113 time to evaluate : 0.891 Fit side-chains revert: symmetry clash REVERT: B 47 THR cc_start: 0.8630 (OUTLIER) cc_final: 0.8158 (p) REVERT: B 118 ASP cc_start: 0.7171 (t0) cc_final: 0.6966 (t0) REVERT: B 268 ASN cc_start: 0.7834 (OUTLIER) cc_final: 0.7507 (t0) REVERT: D 68 LEU cc_start: 0.8610 (mm) cc_final: 0.8286 (mm) REVERT: D 80 MET cc_start: 0.7952 (tpt) cc_final: 0.7447 (tpt) REVERT: D 149 MET cc_start: 0.7693 (mtt) cc_final: 0.6829 (mmt) REVERT: D 151 LEU cc_start: 0.7438 (OUTLIER) cc_final: 0.7196 (tt) REVERT: D 185 ILE cc_start: 0.7295 (pt) cc_final: 0.6877 (mp) REVERT: D 220 LEU cc_start: 0.6882 (OUTLIER) cc_final: 0.6498 (mp) REVERT: D 292 ARG cc_start: 0.8117 (mtp85) cc_final: 0.6756 (mpp-170) REVERT: D 323 ILE cc_start: 0.8734 (mm) cc_final: 0.8498 (mt) REVERT: E 39 GLN cc_start: 0.7991 (tm-30) cc_final: 0.6791 (tm-30) REVERT: E 183 GLN cc_start: 0.8087 (pm20) cc_final: 0.7699 (pm20) REVERT: E 230 MET cc_start: 0.7799 (ttt) cc_final: 0.7216 (tpt) outliers start: 38 outliers final: 29 residues processed: 140 average time/residue: 0.1980 time to fit residues: 39.6294 Evaluate side-chains 144 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 111 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 303 ASN Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 5.9990 chunk 50 optimal weight: 2.9990 chunk 73 optimal weight: 5.9990 chunk 111 optimal weight: 0.5980 chunk 102 optimal weight: 7.9990 chunk 88 optimal weight: 1.9990 chunk 9 optimal weight: 2.9990 chunk 68 optimal weight: 1.9990 chunk 54 optimal weight: 0.9990 chunk 70 optimal weight: 7.9990 chunk 94 optimal weight: 3.9990 overall best weight: 1.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 268 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7212 moved from start: 0.2518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 9185 Z= 0.259 Angle : 0.563 9.602 12432 Z= 0.293 Chirality : 0.043 0.254 1422 Planarity : 0.004 0.052 1553 Dihedral : 4.627 52.951 1259 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.68 % Favored : 94.32 % Rotamer: Outliers : 3.65 % Allowed : 19.80 % Favored : 76.55 % 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: -0.38 (0.25), residues: 1126 helix: 2.44 (0.28), residues: 370 sheet: -1.36 (0.31), residues: 259 loop : -1.78 (0.25), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 47 HIS 0.003 0.001 HIS E 167 PHE 0.037 0.002 PHE E 108 TYR 0.024 0.001 TYR E 190 ARG 0.006 0.000 ARG B 219 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 115 time to evaluate : 0.949 Fit side-chains revert: symmetry clash REVERT: B 118 ASP cc_start: 0.7158 (t0) cc_final: 0.6948 (t0) REVERT: B 268 ASN cc_start: 0.7736 (OUTLIER) cc_final: 0.7466 (t0) REVERT: D 68 LEU cc_start: 0.8609 (mm) cc_final: 0.8277 (mm) REVERT: D 80 MET cc_start: 0.7931 (tpt) cc_final: 0.7407 (tpt) REVERT: D 141 GLU cc_start: 0.7325 (tm-30) cc_final: 0.6565 (tm-30) REVERT: D 149 MET cc_start: 0.7682 (mtt) cc_final: 0.6816 (mmt) REVERT: D 151 LEU cc_start: 0.7424 (OUTLIER) cc_final: 0.7058 (tt) REVERT: D 152 HIS cc_start: 0.5962 (OUTLIER) cc_final: 0.5684 (m-70) REVERT: D 185 ILE cc_start: 0.7220 (pt) cc_final: 0.6795 (mp) REVERT: D 220 LEU cc_start: 0.6866 (OUTLIER) cc_final: 0.6489 (mp) REVERT: D 292 ARG cc_start: 0.8094 (mtp85) cc_final: 0.6714 (mpp-170) REVERT: D 323 ILE cc_start: 0.8732 (mm) cc_final: 0.8492 (mt) REVERT: E 39 GLN cc_start: 0.7993 (tm-30) cc_final: 0.6794 (tm-30) REVERT: E 142 GLN cc_start: 0.6886 (mm110) cc_final: 0.6533 (mm110) REVERT: E 183 GLN cc_start: 0.8077 (pm20) cc_final: 0.7681 (pm20) REVERT: E 230 MET cc_start: 0.7770 (ttt) cc_final: 0.7200 (tpt) outliers start: 36 outliers final: 32 residues processed: 140 average time/residue: 0.2129 time to fit residues: 42.9740 Evaluate side-chains 148 residues out of total 986 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 112 time to evaluate : 1.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 SER Chi-restraints excluded: chain A residue 8 GLU Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 201 VAL Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 354 PHE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain D residue 28 HIS Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain D residue 152 HIS Chi-restraints excluded: chain D residue 220 LEU Chi-restraints excluded: chain D residue 287 CYS Chi-restraints excluded: chain D residue 303 ASN Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain E residue 245 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 27 optimal weight: 0.7980 chunk 81 optimal weight: 5.9990 chunk 13 optimal weight: 0.9980 chunk 24 optimal weight: 4.9990 chunk 88 optimal weight: 0.9990 chunk 37 optimal weight: 0.9980 chunk 91 optimal weight: 0.5980 chunk 11 optimal weight: 0.6980 chunk 16 optimal weight: 0.9990 chunk 78 optimal weight: 2.9990 chunk 5 optimal weight: 0.8980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 268 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4376 r_free = 0.4376 target = 0.189615 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.131195 restraints weight = 10420.337| |-----------------------------------------------------------------------------| r_work (start): 0.3793 rms_B_bonded: 3.22 r_work: 0.3557 rms_B_bonded: 3.78 restraints_weight: 0.5000 r_work (final): 0.3557 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.2505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 9185 Z= 0.159 Angle : 0.513 9.594 12432 Z= 0.264 Chirality : 0.040 0.205 1422 Planarity : 0.003 0.053 1553 Dihedral : 4.440 52.557 1259 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 3.65 % Allowed : 19.90 % Favored : 76.45 % 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: -0.14 (0.26), residues: 1126 helix: 2.71 (0.28), residues: 367 sheet: -1.17 (0.31), residues: 251 loop : -1.70 (0.25), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 47 HIS 0.002 0.000 HIS A 213 PHE 0.036 0.001 PHE E 108 TYR 0.016 0.001 TYR E 190 ARG 0.006 0.000 ARG A 21 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2219.32 seconds wall clock time: 42 minutes 17.62 seconds (2537.62 seconds total)