Starting phenix.real_space_refine on Sat Aug 23 15:53:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.cif Found real_map, /net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.51 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8hps_34942/08_2025/8hps_34942.map" } resolution = 3.51 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.016 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 6 5.49 5 Mg 2 5.21 5 S 34 5.16 5 C 8310 2.51 5 N 2194 2.21 5 O 2438 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 89 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 12984 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 2153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2153 Classifications: {'peptide': 285} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 14, 'TRANS': 270} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 1994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 1994 Classifications: {'peptide': 264} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 16, 'TRANS': 247} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 2684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 368, 2684 Classifications: {'peptide': 368} Incomplete info: {'truncation_to_alanine': 37} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 350} Chain breaks: 2 Unresolved non-hydrogen bonds: 138 Unresolved non-hydrogen angles: 172 Unresolved non-hydrogen dihedrals: 108 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLU:plan': 5, 'ASP:plan': 4, 'ARG:plan': 5, 'ASN:plan1': 2, 'PHE:plan': 1, 'GLN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 78 Chain: "D" Number of atoms: 2725 Number of conformers: 1 Conformer: "" Number of residues, atoms: 368, 2725 Classifications: {'peptide': 368} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 350} Chain breaks: 2 Unresolved non-hydrogen bonds: 97 Unresolved non-hydrogen angles: 122 Unresolved non-hydrogen dihedrals: 76 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLU:plan': 6, 'HIS:plan': 2, 'ASP:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 60 Chain: "E" Number of atoms: 3341 Number of conformers: 1 Conformer: "" Number of residues, atoms: 437, 3341 Classifications: {'peptide': 437} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 30, 'TRANS': 405} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASN:plan1': 2} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'GLC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 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, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 2.89, per 1000 atoms: 0.22 Number of scatterers: 12984 At special positions: 0 Unit cell: (86.1, 86.1, 168.1, 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 34 16.00 P 6 15.00 Mg 2 11.99 O 2438 8.00 N 2194 7.00 C 8310 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 Links applied ALPHA1-1 " GLC H 1 " - " GLC H 2 " Time building additional restraints: 0.92 Conformation dependent library (CDL) restraints added in 460.0 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3198 Finding SS restraints... Secondary structure from input PDB file: 83 helices and 13 sheets defined 56.2% alpha, 14.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.29 Creating SS restraints... Processing helix chain 'A' and resid 15 through 50 removed outlier: 3.640A pdb=" N SER A 19 " --> pdb=" O ASP A 15 " (cutoff:3.500A) Proline residue: A 30 - end of helix removed outlier: 3.699A pdb=" N VAL A 38 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N TYR A 41 " --> pdb=" O ALA A 37 " (cutoff:3.500A) Proline residue: A 42 - end of helix removed outlier: 3.785A pdb=" N SER A 50 " --> pdb=" O ALA A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 67 through 75 removed outlier: 3.515A pdb=" N VAL A 71 " --> pdb=" O LEU A 67 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL A 73 " --> pdb=" O ASN A 69 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 111 removed outlier: 3.569A pdb=" N ALA A 103 " --> pdb=" O ALA A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 122 Processing helix chain 'A' and resid 123 through 128 Processing helix chain 'A' and resid 129 through 142 removed outlier: 3.523A pdb=" N THR A 142 " --> pdb=" O TYR A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 148 through 152 Processing helix chain 'A' and resid 157 through 160 Processing helix chain 'A' and resid 161 through 190 removed outlier: 4.010A pdb=" N LYS A 176 " --> pdb=" O ALA A 172 " (cutoff:3.500A) Proline residue: A 179 - end of helix Processing helix chain 'A' and resid 193 through 202 removed outlier: 3.514A pdb=" N LEU A 197 " --> pdb=" O PRO A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 214 removed outlier: 3.518A pdb=" N LYS A 213 " --> pdb=" O LYS A 209 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 235 Proline residue: A 221 - end of helix removed outlier: 4.052A pdb=" N VAL A 225 " --> pdb=" O PRO A 221 " (cutoff:3.500A) Processing helix chain 'A' and resid 238 through 243 Processing helix chain 'A' and resid 253 through 263 Processing helix chain 'A' and resid 267 through 272 Processing helix chain 'A' and resid 272 through 294 removed outlier: 3.977A pdb=" N ILE A 278 " --> pdb=" O ILE A 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 7 through 37 Proline residue: B 27 - end of helix Processing helix chain 'B' and resid 54 through 62 Processing helix chain 'B' and resid 64 through 98 removed outlier: 3.629A pdb=" N ALA B 69 " --> pdb=" O ALA B 65 " (cutoff:3.500A) Processing helix chain 'B' and resid 103 through 116 removed outlier: 3.818A pdb=" N ILE B 107 " --> pdb=" O LYS B 103 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA B 114 " --> pdb=" O ALA B 110 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE B 116 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 133 removed outlier: 3.845A pdb=" N LEU B 121 " --> pdb=" O PRO B 117 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N THR B 123 " --> pdb=" O ILE B 119 " (cutoff:3.500A) Proline residue: B 124 - end of helix removed outlier: 3.646A pdb=" N GLY B 131 " --> pdb=" O ASN B 127 " (cutoff:3.500A) Processing helix chain 'B' and resid 138 through 162 Proline residue: B 144 - end of helix Proline residue: B 151 - end of helix Processing helix chain 'B' and resid 165 through 175 removed outlier: 3.995A pdb=" N GLU B 169 " --> pdb=" O PRO B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 178 through 186 Processing helix chain 'B' and resid 186 through 191 removed outlier: 3.756A pdb=" N LEU B 190 " --> pdb=" O VAL B 186 " (cutoff:3.500A) Processing helix chain 'B' and resid 191 through 208 removed outlier: 3.611A pdb=" N ASN B 208 " --> pdb=" O ILE B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 216 removed outlier: 3.607A pdb=" N SER B 215 " --> pdb=" O LEU B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 224 through 229 Processing helix chain 'B' and resid 241 through 253 Processing helix chain 'B' and resid 253 through 264 removed outlier: 4.007A pdb=" N VAL B 260 " --> pdb=" O ILE B 256 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 267 No H-bonds generated for 'chain 'B' and resid 265 through 267' Processing helix chain 'C' and resid 46 through 55 Processing helix chain 'C' and resid 76 through 81 Processing helix chain 'C' and resid 96 through 108 Proline residue: C 104 - end of helix Processing helix chain 'C' and resid 111 through 127 Processing helix chain 'C' and resid 135 through 139 Processing helix chain 'C' and resid 140 through 155 removed outlier: 3.757A pdb=" N GLY C 150 " --> pdb=" O ARG C 146 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ARG C 151 " --> pdb=" O VAL C 147 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA C 152 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ARG C 155 " --> pdb=" O ARG C 151 " (cutoff:3.500A) Processing helix chain 'C' and resid 170 through 188 removed outlier: 4.335A pdb=" N GLN C 176 " --> pdb=" O LYS C 172 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA C 179 " --> pdb=" O VAL C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 206 removed outlier: 3.734A pdb=" N ALA C 202 " --> pdb=" O ASP C 198 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR C 204 " --> pdb=" O THR C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 222 through 229 Processing helix chain 'C' and resid 232 through 237 Processing helix chain 'C' and resid 266 through 276 Processing helix chain 'C' and resid 287 through 289 No H-bonds generated for 'chain 'C' and resid 287 through 289' Processing helix chain 'C' and resid 295 through 297 No H-bonds generated for 'chain 'C' and resid 295 through 297' Processing helix chain 'C' and resid 298 through 304 removed outlier: 3.983A pdb=" N ILE C 303 " --> pdb=" O GLY C 299 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ARG C 304 " --> pdb=" O TYR C 300 " (cutoff:3.500A) Processing helix chain 'D' and resid 46 through 56 Processing helix chain 'D' and resid 76 through 81 Processing helix chain 'D' and resid 96 through 108 Proline residue: D 104 - end of helix Processing helix chain 'D' and resid 111 through 126 removed outlier: 3.934A pdb=" N LYS D 124 " --> pdb=" O GLU D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 139 Processing helix chain 'D' and resid 140 through 155 removed outlier: 4.287A pdb=" N ARG D 146 " --> pdb=" O GLY D 142 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA D 152 " --> pdb=" O ALA D 148 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ARG D 155 " --> pdb=" O ARG D 151 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 188 Processing helix chain 'D' and resid 198 through 206 removed outlier: 3.982A pdb=" N THR D 204 " --> pdb=" O THR D 200 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 229 Processing helix chain 'D' and resid 232 through 239 Processing helix chain 'D' and resid 266 through 276 Processing helix chain 'D' and resid 287 through 289 No H-bonds generated for 'chain 'D' and resid 287 through 289' Processing helix chain 'D' and resid 295 through 297 No H-bonds generated for 'chain 'D' and resid 295 through 297' Processing helix chain 'D' and resid 298 through 303 Processing helix chain 'D' and resid 374 through 377 removed outlier: 3.584A pdb=" N LEU D 377 " --> pdb=" O THR D 374 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 374 through 377' Processing helix chain 'E' and resid 37 through 39 No H-bonds generated for 'chain 'E' and resid 37 through 39' Processing helix chain 'E' and resid 40 through 55 removed outlier: 4.474A pdb=" N ALA E 46 " --> pdb=" O ALA E 42 " (cutoff:3.500A) Processing helix chain 'E' and resid 69 through 83 removed outlier: 3.997A pdb=" N LEU E 75 " --> pdb=" O ASP E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 104 Processing helix chain 'E' and resid 109 through 113 Processing helix chain 'E' and resid 117 through 122 Processing helix chain 'E' and resid 127 through 134 Processing helix chain 'E' and resid 165 through 180 Processing helix chain 'E' and resid 192 through 206 removed outlier: 4.112A pdb=" N VAL E 196 " --> pdb=" O TYR E 192 " (cutoff:3.500A) Processing helix chain 'E' and resid 223 through 243 Processing helix chain 'E' and resid 249 through 253 removed outlier: 3.537A pdb=" N THR E 253 " --> pdb=" O ILE E 250 " (cutoff:3.500A) Processing helix chain 'E' and resid 254 through 264 Processing helix chain 'E' and resid 275 through 286 removed outlier: 3.600A pdb=" N SER E 279 " --> pdb=" O TYR E 275 " (cutoff:3.500A) Processing helix chain 'E' and resid 293 through 297 Processing helix chain 'E' and resid 313 through 326 removed outlier: 3.538A pdb=" N LYS E 326 " --> pdb=" O ASP E 322 " (cutoff:3.500A) Processing helix chain 'E' and resid 359 through 371 Processing helix chain 'E' and resid 372 through 382 Processing helix chain 'E' and resid 389 through 394 Processing helix chain 'E' and resid 395 through 402 Processing helix chain 'E' and resid 404 through 414 removed outlier: 3.582A pdb=" N ASN E 414 " --> pdb=" O GLN E 410 " (cutoff:3.500A) Processing helix chain 'E' and resid 423 through 436 Processing helix chain 'E' and resid 437 through 441 Processing helix chain 'E' and resid 442 through 460 Processing sheet with id=AA1, first strand: chain 'C' and resid 21 through 31 removed outlier: 6.632A pdb=" N ALA C 23 " --> pdb=" O SER C 12 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N SER C 12 " --> pdb=" O ALA C 23 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N LYS C 25 " --> pdb=" O THR C 10 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N THR C 10 " --> pdb=" O LYS C 25 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N PHE C 27 " --> pdb=" O ARG C 8 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N VAL C 9 " --> pdb=" O SER C 62 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N SER C 62 " --> pdb=" O VAL C 9 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 83 through 85 removed outlier: 6.121A pdb=" N ALA C 83 " --> pdb=" O LEU C 161 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N ASP C 163 " --> pdb=" O ALA C 83 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N VAL C 85 " --> pdb=" O ASP C 163 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N PHE C 160 " --> pdb=" O VAL C 193 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N VAL C 195 " --> pdb=" O PHE C 160 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N MET C 162 " --> pdb=" O VAL C 195 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N PHE C 36 " --> pdb=" O ARG C 208 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N VAL C 210 " --> pdb=" O PHE C 36 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ILE C 38 " --> pdb=" O VAL C 210 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N MET C 212 " --> pdb=" O ILE C 38 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N VAL C 40 " --> pdb=" O MET C 212 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N VAL C 209 " --> pdb=" O ILE C 220 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ILE C 220 " --> pdb=" O VAL C 209 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N VAL C 211 " --> pdb=" O GLN C 218 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 261 through 264 Processing sheet with id=AA4, first strand: chain 'C' and resid 291 through 293 Processing sheet with id=AA5, first strand: chain 'D' and resid 21 through 31 removed outlier: 6.239A pdb=" N ALA D 23 " --> pdb=" O SER D 12 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N SER D 12 " --> pdb=" O ALA D 23 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N LYS D 25 " --> pdb=" O THR D 10 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR D 10 " --> pdb=" O LYS D 25 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N PHE D 27 " --> pdb=" O ARG D 8 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL D 9 " --> pdb=" O SER D 62 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N SER D 62 " --> pdb=" O VAL D 9 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 83 through 85 removed outlier: 6.296A pdb=" N ALA D 83 " --> pdb=" O LEU D 161 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N ASP D 163 " --> pdb=" O ALA D 83 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N VAL D 85 " --> pdb=" O ASP D 163 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N PHE D 160 " --> pdb=" O VAL D 193 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N VAL D 195 " --> pdb=" O PHE D 160 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N MET D 162 " --> pdb=" O VAL D 195 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N PHE D 36 " --> pdb=" O ARG D 208 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N VAL D 210 " --> pdb=" O PHE D 36 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ILE D 38 " --> pdb=" O VAL D 210 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N MET D 212 " --> pdb=" O ILE D 38 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N VAL D 40 " --> pdb=" O MET D 212 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL D 209 " --> pdb=" O ILE D 220 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ILE D 220 " --> pdb=" O VAL D 209 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N VAL D 211 " --> pdb=" O GLN D 218 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 262 through 264 Processing sheet with id=AA8, first strand: chain 'D' and resid 291 through 293 removed outlier: 3.701A pdb=" N LEU D 306 " --> pdb=" O ILE D 372 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 321 through 325 Processing sheet with id=AB1, first strand: chain 'E' and resid 59 through 65 removed outlier: 7.045A pdb=" N ILE E 30 " --> pdb=" O GLN E 60 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N ALA E 62 " --> pdb=" O ILE E 30 " (cutoff:3.500A) removed outlier: 6.022A pdb=" N ILE E 32 " --> pdb=" O ALA E 62 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N ARG E 64 " --> pdb=" O ILE E 32 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N TYR E 34 " --> pdb=" O ARG E 64 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N VAL E 353 " --> pdb=" O VAL E 108 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 59 through 65 removed outlier: 7.045A pdb=" N ILE E 30 " --> pdb=" O GLN E 60 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N ALA E 62 " --> pdb=" O ILE E 30 " (cutoff:3.500A) removed outlier: 6.022A pdb=" N ILE E 32 " --> pdb=" O ALA E 62 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N ARG E 64 " --> pdb=" O ILE E 32 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N TYR E 34 " --> pdb=" O ARG E 64 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N GLY E 347 " --> pdb=" O THR E 147 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N THR E 147 " --> pdb=" O GLY E 347 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N LEU E 349 " --> pdb=" O ILE E 145 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 135 through 136 Processing sheet with id=AB4, first strand: chain 'E' and resid 184 through 186 removed outlier: 6.136A pdb=" N TRP E 184 " --> pdb=" O ALA E 267 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LEU E 269 " --> pdb=" O TRP E 184 " (cutoff:3.500A) 699 hydrogen bonds defined for protein. 1974 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: 1.83 Time building geometry restraints manager: 1.22 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: 3007 1.33 - 1.45: 2612 1.45 - 1.58: 7553 1.58 - 1.70: 10 1.70 - 1.82: 64 Bond restraints: 13246 Sorted by residual: bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.472 -0.084 1.00e-02 1.00e+04 7.01e+01 bond pdb=" C4 ATP C 501 " pdb=" C5 ATP C 501 " ideal model delta sigma weight residual 1.388 1.471 -0.083 1.00e-02 1.00e+04 6.87e+01 bond pdb=" C5 ATP D 501 " pdb=" C6 ATP D 501 " ideal model delta sigma weight residual 1.409 1.482 -0.073 1.00e-02 1.00e+04 5.40e+01 bond pdb=" C5 ATP C 501 " pdb=" C6 ATP C 501 " ideal model delta sigma weight residual 1.409 1.482 -0.073 1.00e-02 1.00e+04 5.30e+01 bond pdb=" C5 GLC H 1 " pdb=" O5 GLC H 1 " ideal model delta sigma weight residual 1.415 1.548 -0.133 2.00e-02 2.50e+03 4.43e+01 ... (remaining 13241 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.92: 17608 3.92 - 7.84: 464 7.84 - 11.76: 11 11.76 - 15.68: 0 15.68 - 19.59: 4 Bond angle restraints: 18087 Sorted by residual: angle pdb=" PB ATP C 501 " pdb=" O3B ATP C 501 " pdb=" PG ATP C 501 " ideal model delta sigma weight residual 139.87 120.28 19.59 1.00e+00 1.00e+00 3.84e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 120.36 19.51 1.00e+00 1.00e+00 3.81e+02 angle pdb=" PA ATP C 501 " pdb=" O3A ATP C 501 " pdb=" PB ATP C 501 " ideal model delta sigma weight residual 136.83 120.33 16.50 1.00e+00 1.00e+00 2.72e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 120.51 16.32 1.00e+00 1.00e+00 2.66e+02 angle pdb=" C5 ATP C 501 " pdb=" C4 ATP C 501 " pdb=" N3 ATP C 501 " ideal model delta sigma weight residual 126.80 118.65 8.15 1.00e+00 1.00e+00 6.65e+01 ... (remaining 18082 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 7424 17.82 - 35.63: 434 35.63 - 53.45: 83 53.45 - 71.27: 31 71.27 - 89.08: 8 Dihedral angle restraints: 7980 sinusoidal: 3024 harmonic: 4956 Sorted by residual: dihedral pdb=" CA SER C 129 " pdb=" C SER C 129 " pdb=" N GLU C 130 " pdb=" CA GLU C 130 " ideal model delta harmonic sigma weight residual 180.00 151.19 28.81 0 5.00e+00 4.00e-02 3.32e+01 dihedral pdb=" CA ASP A 161 " pdb=" C ASP A 161 " pdb=" N GLN A 162 " pdb=" CA GLN A 162 " ideal model delta harmonic sigma weight residual 180.00 -151.72 -28.28 0 5.00e+00 4.00e-02 3.20e+01 dihedral pdb=" CA THR C 328 " pdb=" C THR C 328 " pdb=" N GLU C 329 " pdb=" CA GLU C 329 " ideal model delta harmonic sigma weight residual 180.00 151.81 28.19 0 5.00e+00 4.00e-02 3.18e+01 ... (remaining 7977 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 1461 0.094 - 0.187: 584 0.187 - 0.281: 82 0.281 - 0.374: 19 0.374 - 0.468: 4 Chirality restraints: 2150 Sorted by residual: chirality pdb=" C1 GLC H 1 " pdb=" C2 GLC H 1 " pdb=" O5 GLC H 1 " pdb=" O1 GLC H 2 " both_signs ideal model delta sigma weight residual False 2.40 2.30 0.10 2.00e-02 2.50e+03 2.31e+01 chirality pdb=" CA THR A 130 " pdb=" N THR A 130 " pdb=" C THR A 130 " pdb=" CB THR A 130 " both_signs ideal model delta sigma weight residual False 2.53 2.06 0.47 2.00e-01 2.50e+01 5.47e+00 chirality pdb=" CA LEU A 148 " pdb=" N LEU A 148 " pdb=" C LEU A 148 " pdb=" CB LEU A 148 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.95e+00 ... (remaining 2147 not shown) Planarity restraints: 2313 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP E 153 " 0.130 2.00e-02 2.50e+03 6.54e-02 1.07e+02 pdb=" CG TRP E 153 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 TRP E 153 " -0.041 2.00e-02 2.50e+03 pdb=" CD2 TRP E 153 " -0.054 2.00e-02 2.50e+03 pdb=" NE1 TRP E 153 " -0.039 2.00e-02 2.50e+03 pdb=" CE2 TRP E 153 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP E 153 " -0.077 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 153 " 0.086 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 153 " -0.037 2.00e-02 2.50e+03 pdb=" CH2 TRP E 153 " 0.064 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR E 333 " -0.116 2.00e-02 2.50e+03 6.15e-02 7.56e+01 pdb=" CG TYR E 333 " 0.045 2.00e-02 2.50e+03 pdb=" CD1 TYR E 333 " 0.043 2.00e-02 2.50e+03 pdb=" CD2 TYR E 333 " 0.063 2.00e-02 2.50e+03 pdb=" CE1 TYR E 333 " 0.033 2.00e-02 2.50e+03 pdb=" CE2 TYR E 333 " 0.017 2.00e-02 2.50e+03 pdb=" CZ TYR E 333 " 0.003 2.00e-02 2.50e+03 pdb=" OH TYR E 333 " -0.087 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR E 424 " -0.113 2.00e-02 2.50e+03 6.04e-02 7.30e+01 pdb=" CG TYR E 424 " 0.044 2.00e-02 2.50e+03 pdb=" CD1 TYR E 424 " 0.055 2.00e-02 2.50e+03 pdb=" CD2 TYR E 424 " 0.039 2.00e-02 2.50e+03 pdb=" CE1 TYR E 424 " 0.023 2.00e-02 2.50e+03 pdb=" CE2 TYR E 424 " 0.038 2.00e-02 2.50e+03 pdb=" CZ TYR E 424 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR E 424 " -0.089 2.00e-02 2.50e+03 ... (remaining 2310 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 511 2.75 - 3.29: 13991 3.29 - 3.82: 19980 3.82 - 4.36: 25812 4.36 - 4.90: 42796 Nonbonded interactions: 103090 Sorted by model distance: nonbonded pdb=" O ASP A 250 " pdb=" OD1 ASP A 250 " model vdw 2.209 3.040 nonbonded pdb=" OE1 GLN D 87 " pdb="MG MG D 502 " model vdw 2.248 2.170 nonbonded pdb=" NH1 ARG E 80 " pdb=" OD2 ASP E 85 " model vdw 2.255 3.120 nonbonded pdb=" CE2 PHE C 36 " pdb=" CB LEU C 205 " model vdw 2.267 3.740 nonbonded pdb=" OE1 GLN C 87 " pdb="MG MG C 502 " model vdw 2.275 2.170 ... (remaining 103085 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 'C' and (resid 2 through 28 or (resid 29 and (name N or name CA or name C \ or name O or name CB )) or resid 30 through 125 or (resid 126 through 128 and ( \ name N or name CA or name C or name O or name CB )) or resid 129 or (resid 130 t \ hrough 132 and (name N or name CA or name C or name O or name CB )) or resid 133 \ through 179 or (resid 180 and (name N or name CA or name C or name O or name CB \ )) or resid 181 through 196 or (resid 197 and (name N or name CA or name C or n \ ame O or name CB )) or resid 198 through 359 or (resid 360 and (name N or name C \ A or name C or name O or name CB )) or resid 361 through 502)) selection = (chain 'D' and (resid 2 through 77 or (resid 78 and (name N or name CA or name C \ or name O or name CB )) or resid 79 through 106 or (resid 107 through 108 and ( \ name N or name CA or name C or name O or name CB )) or resid 109 through 111 or \ (resid 112 through 113 and (name N or name CA or name C or name O or name CB )) \ or resid 114 through 120 or (resid 121 and (name N or name CA or name C or name \ O or name CB )) or resid 122 through 124 or (resid 125 through 128 and (name N o \ r name CA or name C or name O or name CB )) or resid 129 through 145 or (resid 1 \ 46 and (name N or name CA or name C or name O or name CB )) or resid 147 through \ 225 or (resid 226 and (name N or name CA or name C or name O or name CB )) or r \ esid 227 through 237 or (resid 238 and (name N or name CA or name C or name O or \ name CB )) or resid 239 through 251 or (resid 252 and (name N or name CA or nam \ e C or name O or name CB )) or resid 253 through 263 or (resid 264 and (name N o \ r name CA or name C or name O or name CB )) or resid 265 through 268 or (resid 2 \ 69 and (name N or name CA or name C or name O or name CB )) or resid 270 through \ 295 or (resid 296 and (name N or name CA or name C or name O or name CB )) or r \ esid 297 or (resid 298 and (name N or name CA or name C or name O or name CB )) \ or resid 299 through 302 or (resid 303 and (name N or name CA or name C or name \ O or name CB )) or resid 304 through 305 or (resid 306 and (name N or name CA or \ name C or name O or name CB )) or resid 307 through 310 or (resid 311 through 3 \ 12 and (name N or name CA or name C or name O or name CB )) or resid 313 through \ 378 or (resid 379 and (name N or name CA or name C or name O or name CB )) or r \ esid 380 through 389 or (resid 390 and (name N or name CA or name C or name O or \ name CB )) or resid 391 through 502)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.380 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: 0.010 Extract box with map and model: 0.140 Check model and map are aligned: 0.020 Set scattering table: 0.040 Process input model: 10.720 Find NCS groups from input model: 0.120 Set up NCS constraints: 0.020 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:1.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 15.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 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 : 0.012 0.133 13247 Z= 0.761 Angle : 1.773 19.594 18090 Z= 1.214 Chirality : 0.097 0.468 2150 Planarity : 0.012 0.110 2313 Dihedral : 13.068 89.082 4782 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 4.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 0.38 % Allowed : 5.20 % Favored : 94.42 % Cbeta Deviations : 0.38 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.71 (0.18), residues: 1704 helix: -1.33 (0.15), residues: 824 sheet: 0.53 (0.47), residues: 112 loop : -0.99 (0.20), residues: 768 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 119 TYR 0.116 0.018 TYR E 333 PHE 0.057 0.012 PHE C 234 TRP 0.130 0.020 TRP E 153 HIS 0.012 0.003 HIS C 197 Details of bonding type rmsd covalent geometry : bond 0.01237 (13246) covalent geometry : angle 1.77256 (18087) hydrogen bonds : bond 0.16739 ( 692) hydrogen bonds : angle 7.87269 ( 1974) glycosidic custom : bond 0.02897 ( 1) glycosidic custom : angle 2.03233 ( 3) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 341 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 336 time to evaluate : 0.570 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7567 (mmt90) cc_final: 0.7366 (mmm160) REVERT: A 289 TYR cc_start: 0.7904 (m-10) cc_final: 0.7559 (m-80) REVERT: B 12 TRP cc_start: 0.8446 (t-100) cc_final: 0.8234 (t60) REVERT: B 125 ILE cc_start: 0.8887 (mm) cc_final: 0.8485 (mm) REVERT: C 100 ASN cc_start: 0.8153 (m-40) cc_final: 0.7312 (t0) REVERT: C 220 ILE cc_start: 0.9030 (mt) cc_final: 0.8580 (mp) REVERT: C 260 PHE cc_start: 0.6833 (p90) cc_final: 0.6374 (p90) REVERT: C 308 PHE cc_start: 0.3849 (p90) cc_final: 0.3457 (p90) REVERT: D 36 PHE cc_start: 0.7907 (t80) cc_final: 0.7685 (t80) REVERT: D 84 MET cc_start: 0.8802 (ttt) cc_final: 0.8555 (ttm) REVERT: D 199 GLN cc_start: 0.8361 (pp30) cc_final: 0.8085 (pp30) REVERT: E 54 GLN cc_start: 0.7459 (mt0) cc_final: 0.7090 (mt0) outliers start: 5 outliers final: 3 residues processed: 338 average time/residue: 0.1024 time to fit residues: 48.7535 Evaluate side-chains 228 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 225 time to evaluate : 0.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 THR Chi-restraints excluded: chain B residue 118 HIS Chi-restraints excluded: chain B residue 238 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 98 optimal weight: 0.0170 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 0.6980 chunk 66 optimal weight: 5.9990 chunk 130 optimal weight: 0.9980 chunk 124 optimal weight: 4.9990 chunk 103 optimal weight: 0.9990 chunk 77 optimal weight: 5.9990 chunk 122 optimal weight: 7.9990 chunk 91 optimal weight: 2.9990 chunk 149 optimal weight: 0.9980 overall best weight: 0.7420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 ASN ** A 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 99 GLN C 325 HIS E 39 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.152990 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.116664 restraints weight = 24752.721| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.118014 restraints weight = 12095.153| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.120274 restraints weight = 7689.249| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.120492 restraints weight = 5463.370| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.121064 restraints weight = 4991.228| |-----------------------------------------------------------------------------| r_work (final): 0.3654 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 moved from start: 0.2494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 13247 Z= 0.155 Angle : 0.693 8.360 18090 Z= 0.369 Chirality : 0.046 0.254 2150 Planarity : 0.005 0.040 2313 Dihedral : 7.555 71.300 1958 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.83 % Allowed : 11.16 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.13 (0.20), residues: 1704 helix: 0.25 (0.17), residues: 853 sheet: 0.03 (0.38), residues: 160 loop : -0.37 (0.23), residues: 691 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG E 418 TYR 0.026 0.002 TYR E 192 PHE 0.022 0.002 PHE C 234 TRP 0.027 0.002 TRP B 129 HIS 0.006 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00320 (13246) covalent geometry : angle 0.69341 (18087) hydrogen bonds : bond 0.05042 ( 692) hydrogen bonds : angle 5.39494 ( 1974) glycosidic custom : bond 0.01670 ( 1) glycosidic custom : angle 0.38222 ( 3) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 251 time to evaluate : 0.307 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7577 (mmt90) cc_final: 0.7285 (mmm160) REVERT: A 122 ILE cc_start: 0.8803 (tt) cc_final: 0.8590 (tt) REVERT: B 12 TRP cc_start: 0.8259 (t-100) cc_final: 0.8057 (t60) REVERT: B 58 LYS cc_start: 0.8893 (ptpt) cc_final: 0.8655 (mtmm) REVERT: B 128 MET cc_start: 0.8480 (mtt) cc_final: 0.8280 (mtt) REVERT: B 158 SER cc_start: 0.9360 (t) cc_final: 0.8985 (m) REVERT: B 208 ASN cc_start: 0.7836 (p0) cc_final: 0.7633 (p0) REVERT: C 4 ILE cc_start: 0.8960 (mp) cc_final: 0.8722 (tt) REVERT: C 100 ASN cc_start: 0.8011 (m-40) cc_final: 0.7504 (t0) REVERT: C 219 GLN cc_start: 0.7701 (tp40) cc_final: 0.7386 (tp40) REVERT: C 244 MET cc_start: 0.3990 (ttm) cc_final: 0.3733 (ttp) REVERT: C 260 PHE cc_start: 0.6620 (p90) cc_final: 0.5931 (p90) REVERT: D 158 LYS cc_start: 0.8217 (mttt) cc_final: 0.7463 (tptt) REVERT: D 199 GLN cc_start: 0.8219 (pp30) cc_final: 0.8017 (pp30) REVERT: E 54 GLN cc_start: 0.7219 (mt0) cc_final: 0.6858 (mt0) REVERT: E 263 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7255 (tp30) REVERT: E 378 TYR cc_start: 0.7892 (t80) cc_final: 0.7591 (t80) outliers start: 37 outliers final: 21 residues processed: 271 average time/residue: 0.0750 time to fit residues: 31.3622 Evaluate side-chains 224 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 202 time to evaluate : 0.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 155 TYR Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain B residue 267 ILE Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 377 LEU Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 256 ASN Chi-restraints excluded: chain E residue 263 GLU Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 428 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 137 optimal weight: 3.9990 chunk 42 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 123 optimal weight: 6.9990 chunk 157 optimal weight: 3.9990 chunk 56 optimal weight: 5.9990 chunk 47 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 108 optimal weight: 0.8980 chunk 73 optimal weight: 5.9990 chunk 152 optimal weight: 0.6980 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 ASN A 162 GLN ** A 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 56 ASN D 367 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4055 r_free = 0.4055 target = 0.152287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.116177 restraints weight = 24596.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.117761 restraints weight = 12070.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.120744 restraints weight = 7427.407| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.120616 restraints weight = 5173.435| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.120862 restraints weight = 4403.555| |-----------------------------------------------------------------------------| r_work (final): 0.3619 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.3084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 13247 Z= 0.161 Angle : 0.639 8.436 18090 Z= 0.332 Chirality : 0.045 0.182 2150 Planarity : 0.005 0.054 2313 Dihedral : 7.133 72.201 1955 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 5.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 3.67 % Allowed : 11.77 % Favored : 84.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.17 (0.20), residues: 1704 helix: 0.64 (0.18), residues: 850 sheet: -0.13 (0.36), residues: 192 loop : -0.34 (0.24), residues: 662 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG D 178 TYR 0.036 0.002 TYR E 192 PHE 0.017 0.002 PHE C 234 TRP 0.019 0.002 TRP A 80 HIS 0.005 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00371 (13246) covalent geometry : angle 0.63939 (18087) hydrogen bonds : bond 0.04404 ( 692) hydrogen bonds : angle 5.05864 ( 1974) glycosidic custom : bond 0.00489 ( 1) glycosidic custom : angle 0.71198 ( 3) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 220 time to evaluate : 0.315 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7536 (mmt90) cc_final: 0.7088 (mmm160) REVERT: A 122 ILE cc_start: 0.8907 (tt) cc_final: 0.8638 (tt) REVERT: B 158 SER cc_start: 0.9391 (t) cc_final: 0.8961 (m) REVERT: C 4 ILE cc_start: 0.8944 (mp) cc_final: 0.8647 (tt) REVERT: C 100 ASN cc_start: 0.7856 (OUTLIER) cc_final: 0.7352 (t0) REVERT: C 153 ILE cc_start: 0.8339 (mm) cc_final: 0.8048 (tp) REVERT: C 168 ASN cc_start: 0.9232 (OUTLIER) cc_final: 0.8513 (t0) REVERT: C 244 MET cc_start: 0.3524 (ttm) cc_final: 0.3276 (ttp) REVERT: C 260 PHE cc_start: 0.6621 (p90) cc_final: 0.5983 (p90) REVERT: C 283 ILE cc_start: 0.8666 (mm) cc_final: 0.8228 (pt) REVERT: D 151 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7452 (mtm110) REVERT: D 158 LYS cc_start: 0.8224 (mttt) cc_final: 0.7493 (tppt) outliers start: 48 outliers final: 32 residues processed: 245 average time/residue: 0.0840 time to fit residues: 31.0894 Evaluate side-chains 224 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 189 time to evaluate : 0.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 43 ILE Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 239 ASP Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain B residue 267 ILE Chi-restraints excluded: chain C residue 60 ILE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 168 ASN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain C residue 377 LEU Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 167 ASP Chi-restraints excluded: chain E residue 201 THR Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Chi-restraints excluded: chain E residue 450 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 97 optimal weight: 5.9990 chunk 155 optimal weight: 3.9990 chunk 147 optimal weight: 0.9980 chunk 65 optimal weight: 4.9990 chunk 0 optimal weight: 7.9990 chunk 11 optimal weight: 0.8980 chunk 48 optimal weight: 0.8980 chunk 55 optimal weight: 6.9990 chunk 26 optimal weight: 1.9990 chunk 68 optimal weight: 0.7980 chunk 146 optimal weight: 0.9980 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 127 ASN C 99 GLN D 99 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.148414 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.112542 restraints weight = 24699.397| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.112832 restraints weight = 13137.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.116291 restraints weight = 8236.900| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3572 r_free = 0.3572 target = 0.116113 restraints weight = 5495.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.116251 restraints weight = 4881.837| |-----------------------------------------------------------------------------| r_work (final): 0.3558 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.3445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 13247 Z= 0.127 Angle : 0.591 7.565 18090 Z= 0.303 Chirality : 0.043 0.170 2150 Planarity : 0.005 0.050 2313 Dihedral : 6.785 70.268 1955 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 3.36 % Allowed : 13.91 % Favored : 82.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.42 (0.20), residues: 1704 helix: 0.92 (0.18), residues: 842 sheet: -0.07 (0.36), residues: 192 loop : -0.30 (0.24), residues: 670 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 66 TYR 0.024 0.001 TYR D 89 PHE 0.017 0.001 PHE B 183 TRP 0.015 0.001 TRP A 80 HIS 0.005 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00284 (13246) covalent geometry : angle 0.59080 (18087) hydrogen bonds : bond 0.03866 ( 692) hydrogen bonds : angle 4.79183 ( 1974) glycosidic custom : bond 0.00286 ( 1) glycosidic custom : angle 0.74509 ( 3) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 265 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 221 time to evaluate : 0.333 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8735 (mp) REVERT: A 110 ARG cc_start: 0.7525 (mmt90) cc_final: 0.7011 (mmm160) REVERT: A 122 ILE cc_start: 0.8918 (tt) cc_final: 0.8673 (tt) REVERT: B 158 SER cc_start: 0.9342 (t) cc_final: 0.8887 (m) REVERT: B 216 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.8163 (mt) REVERT: C 4 ILE cc_start: 0.8954 (mp) cc_final: 0.8601 (tt) REVERT: C 100 ASN cc_start: 0.7983 (OUTLIER) cc_final: 0.7475 (t0) REVERT: C 168 ASN cc_start: 0.9199 (OUTLIER) cc_final: 0.8492 (t0) REVERT: C 201 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.8313 (pt0) REVERT: C 207 ASP cc_start: 0.8395 (t0) cc_final: 0.7885 (m-30) REVERT: C 219 GLN cc_start: 0.7623 (tp40) cc_final: 0.7291 (tp40) REVERT: C 244 MET cc_start: 0.3635 (ttm) cc_final: 0.3364 (ttp) REVERT: C 260 PHE cc_start: 0.6643 (p90) cc_final: 0.6105 (p90) REVERT: C 283 ILE cc_start: 0.8715 (mm) cc_final: 0.8266 (pt) REVERT: D 21 ARG cc_start: 0.6767 (ptt-90) cc_final: 0.6518 (ptt180) REVERT: D 151 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.7391 (mtm110) REVERT: D 158 LYS cc_start: 0.8248 (mttt) cc_final: 0.7527 (tppt) REVERT: D 162 MET cc_start: 0.7781 (mtt) cc_final: 0.7387 (mtt) REVERT: E 378 TYR cc_start: 0.7991 (t80) cc_final: 0.7719 (t80) outliers start: 44 outliers final: 28 residues processed: 245 average time/residue: 0.0855 time to fit residues: 31.3723 Evaluate side-chains 231 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 197 time to evaluate : 0.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain B residue 267 ILE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 168 ASN Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Chi-restraints excluded: chain E residue 450 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 14 optimal weight: 2.9990 chunk 151 optimal weight: 0.9990 chunk 100 optimal weight: 0.0010 chunk 4 optimal weight: 5.9990 chunk 86 optimal weight: 0.0040 chunk 75 optimal weight: 7.9990 chunk 70 optimal weight: 0.9990 chunk 123 optimal weight: 0.9990 chunk 65 optimal weight: 7.9990 chunk 137 optimal weight: 0.9990 chunk 159 optimal weight: 3.9990 overall best weight: 0.6004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 261 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.149919 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.113150 restraints weight = 25246.992| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3534 r_free = 0.3534 target = 0.113957 restraints weight = 12763.537| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.116010 restraints weight = 8143.768| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.116953 restraints weight = 5950.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.117348 restraints weight = 5173.812| |-----------------------------------------------------------------------------| r_work (final): 0.3572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 moved from start: 0.3679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 13247 Z= 0.112 Angle : 0.569 8.360 18090 Z= 0.288 Chirality : 0.043 0.175 2150 Planarity : 0.004 0.047 2313 Dihedral : 6.419 70.893 1955 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 3.21 % Allowed : 15.44 % Favored : 81.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.61 (0.20), residues: 1704 helix: 1.11 (0.18), residues: 837 sheet: 0.03 (0.36), residues: 196 loop : -0.26 (0.24), residues: 671 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 130 TYR 0.026 0.001 TYR D 89 PHE 0.021 0.001 PHE B 183 TRP 0.017 0.001 TRP B 166 HIS 0.003 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00245 (13246) covalent geometry : angle 0.56896 (18087) hydrogen bonds : bond 0.03521 ( 692) hydrogen bonds : angle 4.62297 ( 1974) glycosidic custom : bond 0.00222 ( 1) glycosidic custom : angle 0.90824 ( 3) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 219 time to evaluate : 0.439 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8783 (mp) REVERT: A 110 ARG cc_start: 0.7408 (mmt90) cc_final: 0.6921 (mmm160) REVERT: A 122 ILE cc_start: 0.8875 (tt) cc_final: 0.8590 (tt) REVERT: A 147 TYR cc_start: 0.8584 (p90) cc_final: 0.8197 (p90) REVERT: B 174 MET cc_start: 0.8385 (mmt) cc_final: 0.7974 (mmt) REVERT: C 4 ILE cc_start: 0.8941 (mp) cc_final: 0.8529 (tt) REVERT: C 100 ASN cc_start: 0.8055 (OUTLIER) cc_final: 0.7548 (t0) REVERT: C 153 ILE cc_start: 0.8206 (mm) cc_final: 0.7913 (tp) REVERT: C 201 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.8329 (pt0) REVERT: C 207 ASP cc_start: 0.8307 (t0) cc_final: 0.7932 (m-30) REVERT: C 219 GLN cc_start: 0.7539 (tp40) cc_final: 0.7249 (tp40) REVERT: C 244 MET cc_start: 0.3645 (ttm) cc_final: 0.3362 (ttp) REVERT: C 260 PHE cc_start: 0.6594 (p90) cc_final: 0.6176 (p90) REVERT: C 283 ILE cc_start: 0.8705 (mm) cc_final: 0.8256 (pt) REVERT: D 151 ARG cc_start: 0.8795 (OUTLIER) cc_final: 0.7437 (mtm110) REVERT: D 158 LYS cc_start: 0.8236 (mttt) cc_final: 0.7521 (tppt) REVERT: D 244 MET cc_start: 0.1613 (tpp) cc_final: 0.0664 (tpp) REVERT: E 378 TYR cc_start: 0.7957 (t80) cc_final: 0.7700 (t80) outliers start: 42 outliers final: 33 residues processed: 242 average time/residue: 0.0865 time to fit residues: 31.8459 Evaluate side-chains 232 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 195 time to evaluate : 0.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 27 LEU Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 64 ASP Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 60 ILE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Chi-restraints excluded: chain E residue 450 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 83 optimal weight: 0.0170 chunk 54 optimal weight: 10.0000 chunk 112 optimal weight: 0.9990 chunk 76 optimal weight: 6.9990 chunk 36 optimal weight: 3.9990 chunk 74 optimal weight: 0.8980 chunk 88 optimal weight: 20.0000 chunk 12 optimal weight: 2.9990 chunk 108 optimal weight: 0.7980 chunk 95 optimal weight: 8.9990 chunk 42 optimal weight: 0.0870 overall best weight: 0.5598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 99 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.150535 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.113653 restraints weight = 25040.395| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3544 r_free = 0.3544 target = 0.114628 restraints weight = 12948.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.117575 restraints weight = 8156.033| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.117577 restraints weight = 5586.682| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.117767 restraints weight = 4972.679| |-----------------------------------------------------------------------------| r_work (final): 0.3575 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.3882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 13247 Z= 0.112 Angle : 0.570 8.721 18090 Z= 0.287 Chirality : 0.043 0.182 2150 Planarity : 0.004 0.046 2313 Dihedral : 6.203 71.815 1955 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 3.06 % Allowed : 15.90 % Favored : 81.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.73 (0.20), residues: 1704 helix: 1.24 (0.18), residues: 835 sheet: 0.18 (0.36), residues: 196 loop : -0.29 (0.23), residues: 673 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 445 TYR 0.025 0.001 TYR D 89 PHE 0.014 0.001 PHE E 59 TRP 0.010 0.001 TRP A 80 HIS 0.003 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00243 (13246) covalent geometry : angle 0.57046 (18087) hydrogen bonds : bond 0.03429 ( 692) hydrogen bonds : angle 4.52697 ( 1974) glycosidic custom : bond 0.00219 ( 1) glycosidic custom : angle 0.78575 ( 3) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 214 time to evaluate : 0.410 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7338 (mmt90) cc_final: 0.6832 (mmm160) REVERT: A 147 TYR cc_start: 0.8553 (p90) cc_final: 0.8255 (p90) REVERT: A 173 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7411 (mt-10) REVERT: A 237 ILE cc_start: 0.8962 (tt) cc_final: 0.8559 (tt) REVERT: B 216 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.8105 (mp) REVERT: B 240 GLU cc_start: 0.6815 (mp0) cc_final: 0.6475 (mp0) REVERT: C 4 ILE cc_start: 0.8929 (mp) cc_final: 0.8462 (tt) REVERT: C 100 ASN cc_start: 0.8034 (OUTLIER) cc_final: 0.7520 (t0) REVERT: C 153 ILE cc_start: 0.8249 (mm) cc_final: 0.7971 (tp) REVERT: C 201 GLU cc_start: 0.8589 (OUTLIER) cc_final: 0.8368 (pt0) REVERT: C 207 ASP cc_start: 0.8241 (t0) cc_final: 0.7921 (m-30) REVERT: C 244 MET cc_start: 0.3403 (ttm) cc_final: 0.3129 (ttp) REVERT: C 260 PHE cc_start: 0.6654 (p90) cc_final: 0.6318 (p90) REVERT: C 283 ILE cc_start: 0.8597 (mm) cc_final: 0.8163 (pt) REVERT: D 151 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7327 (mtm110) REVERT: D 158 LYS cc_start: 0.8164 (mttt) cc_final: 0.7501 (tppt) REVERT: E 345 THR cc_start: 0.8706 (m) cc_final: 0.8342 (p) outliers start: 40 outliers final: 31 residues processed: 236 average time/residue: 0.0842 time to fit residues: 30.1470 Evaluate side-chains 229 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 194 time to evaluate : 0.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 64 ASP Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Chi-restraints excluded: chain E residue 450 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 51 optimal weight: 1.9990 chunk 72 optimal weight: 2.9990 chunk 23 optimal weight: 0.4980 chunk 44 optimal weight: 4.9990 chunk 89 optimal weight: 30.0000 chunk 25 optimal weight: 0.8980 chunk 114 optimal weight: 5.9990 chunk 77 optimal weight: 8.9990 chunk 93 optimal weight: 4.9990 chunk 91 optimal weight: 0.4980 chunk 132 optimal weight: 0.8980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.149530 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.113099 restraints weight = 24921.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.113049 restraints weight = 13226.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3582 r_free = 0.3582 target = 0.116794 restraints weight = 8710.461| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3583 r_free = 0.3583 target = 0.116716 restraints weight = 5439.157| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.116965 restraints weight = 4592.149| |-----------------------------------------------------------------------------| r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8028 moved from start: 0.3992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 13247 Z= 0.124 Angle : 0.586 9.569 18090 Z= 0.291 Chirality : 0.043 0.252 2150 Planarity : 0.004 0.046 2313 Dihedral : 6.109 73.839 1955 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 7.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 3.36 % Allowed : 17.13 % Favored : 79.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.82 (0.20), residues: 1704 helix: 1.33 (0.18), residues: 836 sheet: 0.20 (0.36), residues: 198 loop : -0.25 (0.24), residues: 670 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 130 TYR 0.024 0.001 TYR D 89 PHE 0.028 0.001 PHE C 234 TRP 0.010 0.001 TRP A 80 HIS 0.003 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00285 (13246) covalent geometry : angle 0.58584 (18087) hydrogen bonds : bond 0.03436 ( 692) hydrogen bonds : angle 4.51702 ( 1974) glycosidic custom : bond 0.00206 ( 1) glycosidic custom : angle 0.83003 ( 3) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 198 time to evaluate : 0.399 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7337 (mmt90) cc_final: 0.6897 (mmm160) REVERT: A 147 TYR cc_start: 0.8548 (p90) cc_final: 0.8287 (p90) REVERT: B 216 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8166 (mp) REVERT: B 240 GLU cc_start: 0.6872 (mp0) cc_final: 0.6536 (mp0) REVERT: C 100 ASN cc_start: 0.7928 (OUTLIER) cc_final: 0.7440 (t0) REVERT: C 153 ILE cc_start: 0.8361 (mm) cc_final: 0.8059 (tp) REVERT: C 201 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8340 (pt0) REVERT: C 244 MET cc_start: 0.3331 (ttm) cc_final: 0.3093 (ttp) REVERT: C 283 ILE cc_start: 0.8556 (mm) cc_final: 0.8137 (pt) REVERT: D 151 ARG cc_start: 0.8809 (OUTLIER) cc_final: 0.7338 (mtm110) REVERT: D 158 LYS cc_start: 0.8164 (mttt) cc_final: 0.7540 (tppt) REVERT: E 345 THR cc_start: 0.8719 (m) cc_final: 0.8370 (p) REVERT: E 378 TYR cc_start: 0.8003 (t80) cc_final: 0.7537 (t80) outliers start: 44 outliers final: 33 residues processed: 225 average time/residue: 0.0794 time to fit residues: 27.7301 Evaluate side-chains 225 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 188 time to evaluate : 0.333 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 167 ASP Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Chi-restraints excluded: chain E residue 450 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 46 optimal weight: 0.8980 chunk 145 optimal weight: 0.9980 chunk 60 optimal weight: 6.9990 chunk 133 optimal weight: 0.4980 chunk 49 optimal weight: 3.9990 chunk 52 optimal weight: 1.9990 chunk 69 optimal weight: 0.6980 chunk 56 optimal weight: 1.9990 chunk 35 optimal weight: 0.9990 chunk 95 optimal weight: 7.9990 chunk 25 optimal weight: 1.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.149429 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.113306 restraints weight = 24260.131| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.114207 restraints weight = 12532.596| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.117392 restraints weight = 7885.233| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.117246 restraints weight = 5260.428| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3593 r_free = 0.3593 target = 0.117445 restraints weight = 4610.591| |-----------------------------------------------------------------------------| r_work (final): 0.3573 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8019 moved from start: 0.4098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 13247 Z= 0.119 Angle : 0.595 11.162 18090 Z= 0.295 Chirality : 0.043 0.189 2150 Planarity : 0.004 0.045 2313 Dihedral : 6.012 74.490 1955 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 2.83 % Allowed : 17.74 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.89 (0.20), residues: 1704 helix: 1.39 (0.18), residues: 837 sheet: 0.32 (0.38), residues: 180 loop : -0.24 (0.23), residues: 687 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 445 TYR 0.025 0.001 TYR D 89 PHE 0.012 0.001 PHE C 234 TRP 0.010 0.001 TRP A 80 HIS 0.003 0.001 HIS E 359 Details of bonding type rmsd covalent geometry : bond 0.00272 (13246) covalent geometry : angle 0.59452 (18087) hydrogen bonds : bond 0.03393 ( 692) hydrogen bonds : angle 4.48626 ( 1974) glycosidic custom : bond 0.00175 ( 1) glycosidic custom : angle 0.85452 ( 3) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 194 time to evaluate : 0.381 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 LEU cc_start: 0.9005 (mt) cc_final: 0.8639 (mt) REVERT: A 110 ARG cc_start: 0.7343 (mmt90) cc_final: 0.6859 (mmm160) REVERT: A 147 TYR cc_start: 0.8587 (p90) cc_final: 0.8341 (p90) REVERT: B 216 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8099 (mp) REVERT: B 240 GLU cc_start: 0.6980 (mp0) cc_final: 0.6692 (mp0) REVERT: C 100 ASN cc_start: 0.8032 (OUTLIER) cc_final: 0.7566 (t0) REVERT: C 149 MET cc_start: 0.8824 (tpp) cc_final: 0.8616 (tpp) REVERT: C 153 ILE cc_start: 0.8337 (mm) cc_final: 0.7976 (tp) REVERT: C 201 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8332 (pt0) REVERT: C 207 ASP cc_start: 0.8210 (t0) cc_final: 0.7886 (m-30) REVERT: C 244 MET cc_start: 0.3419 (ttm) cc_final: 0.3180 (ttp) REVERT: D 151 ARG cc_start: 0.8806 (OUTLIER) cc_final: 0.7387 (mtm110) REVERT: D 158 LYS cc_start: 0.8156 (mttt) cc_final: 0.7525 (tppt) REVERT: E 345 THR cc_start: 0.8709 (m) cc_final: 0.8372 (p) REVERT: E 378 TYR cc_start: 0.7992 (t80) cc_final: 0.7563 (t80) outliers start: 37 outliers final: 31 residues processed: 217 average time/residue: 0.0799 time to fit residues: 26.5118 Evaluate side-chains 223 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 188 time to evaluate : 0.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 43 ILE Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 236 SER Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 201 GLU Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 52 optimal weight: 4.9990 chunk 70 optimal weight: 0.9990 chunk 134 optimal weight: 0.6980 chunk 138 optimal weight: 0.2980 chunk 156 optimal weight: 2.9990 chunk 83 optimal weight: 0.9980 chunk 82 optimal weight: 9.9990 chunk 100 optimal weight: 7.9990 chunk 93 optimal weight: 0.7980 chunk 42 optimal weight: 0.7980 chunk 66 optimal weight: 7.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4010 r_free = 0.4010 target = 0.150223 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.112760 restraints weight = 24884.239| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3528 r_free = 0.3528 target = 0.113953 restraints weight = 12750.330| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.116814 restraints weight = 8222.809| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.116598 restraints weight = 5714.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3579 r_free = 0.3579 target = 0.116908 restraints weight = 5132.463| |-----------------------------------------------------------------------------| r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8025 moved from start: 0.4220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 13247 Z= 0.115 Angle : 0.591 11.348 18090 Z= 0.293 Chirality : 0.043 0.174 2150 Planarity : 0.004 0.049 2313 Dihedral : 5.882 75.348 1955 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 3.06 % Allowed : 17.66 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.99 (0.21), residues: 1704 helix: 1.45 (0.18), residues: 841 sheet: 0.30 (0.36), residues: 200 loop : -0.16 (0.24), residues: 663 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG C 151 TYR 0.024 0.001 TYR D 89 PHE 0.009 0.001 PHE C 234 TRP 0.009 0.001 TRP A 80 HIS 0.004 0.001 HIS A 109 Details of bonding type rmsd covalent geometry : bond 0.00262 (13246) covalent geometry : angle 0.59117 (18087) hydrogen bonds : bond 0.03257 ( 692) hydrogen bonds : angle 4.46376 ( 1974) glycosidic custom : bond 0.00177 ( 1) glycosidic custom : angle 0.86032 ( 3) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 199 time to evaluate : 0.475 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 ARG cc_start: 0.7335 (mmt90) cc_final: 0.6862 (mmm160) REVERT: A 138 TYR cc_start: 0.8797 (t80) cc_final: 0.8477 (t80) REVERT: A 173 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7596 (mt-10) REVERT: B 216 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.8106 (mp) REVERT: B 240 GLU cc_start: 0.6976 (mp0) cc_final: 0.6657 (mp0) REVERT: C 4 ILE cc_start: 0.9280 (mt) cc_final: 0.8830 (tt) REVERT: C 100 ASN cc_start: 0.7978 (OUTLIER) cc_final: 0.7575 (t0) REVERT: C 149 MET cc_start: 0.8813 (tpp) cc_final: 0.8539 (tpp) REVERT: C 153 ILE cc_start: 0.8309 (mm) cc_final: 0.7944 (tp) REVERT: C 244 MET cc_start: 0.3357 (ttm) cc_final: 0.3125 (ttp) REVERT: D 158 LYS cc_start: 0.8155 (mttt) cc_final: 0.7491 (tppt) REVERT: E 263 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7305 (tp30) REVERT: E 345 THR cc_start: 0.8672 (m) cc_final: 0.8324 (p) REVERT: E 378 TYR cc_start: 0.7982 (t80) cc_final: 0.7616 (t80) outliers start: 40 outliers final: 29 residues processed: 224 average time/residue: 0.0773 time to fit residues: 27.1216 Evaluate side-chains 224 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 192 time to evaluate : 0.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 ASP Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 43 ILE Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 263 GLU Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 42 optimal weight: 0.9990 chunk 7 optimal weight: 2.9990 chunk 124 optimal weight: 6.9990 chunk 76 optimal weight: 20.0000 chunk 33 optimal weight: 0.6980 chunk 20 optimal weight: 0.8980 chunk 25 optimal weight: 0.3980 chunk 126 optimal weight: 0.6980 chunk 121 optimal weight: 1.9990 chunk 6 optimal weight: 0.7980 chunk 12 optimal weight: 1.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4011 r_free = 0.4011 target = 0.150518 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.113392 restraints weight = 25245.764| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.113593 restraints weight = 13582.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.117305 restraints weight = 8772.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.117264 restraints weight = 5631.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.117365 restraints weight = 4848.972| |-----------------------------------------------------------------------------| r_work (final): 0.3575 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 moved from start: 0.4293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 13247 Z= 0.118 Angle : 0.609 13.288 18090 Z= 0.300 Chirality : 0.043 0.288 2150 Planarity : 0.004 0.045 2313 Dihedral : 5.827 76.097 1955 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 2.75 % Allowed : 17.97 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.96 (0.21), residues: 1704 helix: 1.43 (0.18), residues: 841 sheet: 0.32 (0.36), residues: 205 loop : -0.19 (0.24), residues: 658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 151 TYR 0.025 0.001 TYR E 192 PHE 0.009 0.001 PHE A 180 TRP 0.009 0.001 TRP B 129 HIS 0.005 0.001 HIS A 109 Details of bonding type rmsd covalent geometry : bond 0.00270 (13246) covalent geometry : angle 0.60914 (18087) hydrogen bonds : bond 0.03291 ( 692) hydrogen bonds : angle 4.51047 ( 1974) glycosidic custom : bond 0.00170 ( 1) glycosidic custom : angle 0.84274 ( 3) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3408 Ramachandran restraints generated. 1704 Oldfield, 0 Emsley, 1704 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 198 time to evaluate : 0.492 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.9037 (tt) REVERT: A 110 ARG cc_start: 0.7338 (mmt90) cc_final: 0.6884 (mmm160) REVERT: A 138 TYR cc_start: 0.8794 (t80) cc_final: 0.8476 (t80) REVERT: A 173 GLU cc_start: 0.7787 (mt-10) cc_final: 0.7546 (mt-10) REVERT: B 216 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8088 (mp) REVERT: B 240 GLU cc_start: 0.7049 (mp0) cc_final: 0.6784 (mp0) REVERT: C 100 ASN cc_start: 0.8039 (OUTLIER) cc_final: 0.7625 (t0) REVERT: C 149 MET cc_start: 0.8815 (tpp) cc_final: 0.8570 (tpp) REVERT: C 153 ILE cc_start: 0.8295 (mm) cc_final: 0.7939 (tp) REVERT: C 244 MET cc_start: 0.3341 (ttm) cc_final: 0.3126 (ttp) REVERT: D 158 LYS cc_start: 0.8148 (mttt) cc_final: 0.7493 (tppt) REVERT: E 263 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7306 (tp30) REVERT: E 378 TYR cc_start: 0.7979 (t80) cc_final: 0.7638 (t80) outliers start: 36 outliers final: 29 residues processed: 220 average time/residue: 0.0814 time to fit residues: 28.0473 Evaluate side-chains 224 residues out of total 1390 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 191 time to evaluate : 0.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 LEU Chi-restraints excluded: chain A residue 34 LEU Chi-restraints excluded: chain A residue 43 ILE Chi-restraints excluded: chain A residue 60 HIS Chi-restraints excluded: chain A residue 67 LEU Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 202 VAL Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain B residue 23 TYR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 216 LEU Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain C residue 100 ASN Chi-restraints excluded: chain C residue 213 LEU Chi-restraints excluded: chain C residue 250 THR Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 269 MET Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 63 GLN Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 263 GLU Chi-restraints excluded: chain E residue 289 VAL Chi-restraints excluded: chain E residue 339 ASP Chi-restraints excluded: chain E residue 428 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 129 optimal weight: 2.9990 chunk 166 optimal weight: 2.9990 chunk 124 optimal weight: 8.9990 chunk 20 optimal weight: 0.0980 chunk 149 optimal weight: 4.9990 chunk 34 optimal weight: 0.6980 chunk 38 optimal weight: 0.6980 chunk 100 optimal weight: 3.9990 chunk 72 optimal weight: 2.9990 chunk 76 optimal weight: 9.9990 chunk 143 optimal weight: 1.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.148175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3516 r_free = 0.3516 target = 0.111497 restraints weight = 24678.552| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.112392 restraints weight = 12933.966| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.115412 restraints weight = 8089.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.115255 restraints weight = 5564.914| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3561 r_free = 0.3561 target = 0.115554 restraints weight = 4946.784| |-----------------------------------------------------------------------------| r_work (final): 0.3546 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.4299 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 13247 Z= 0.145 Angle : 0.627 13.794 18090 Z= 0.311 Chirality : 0.044 0.250 2150 Planarity : 0.004 0.045 2313 Dihedral : 5.865 78.668 1955 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Rotamer: Outliers : 2.83 % Allowed : 18.12 % Favored : 79.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.16 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.21), residues: 1704 helix: 1.39 (0.19), residues: 839 sheet: 0.29 (0.36), residues: 205 loop : -0.22 (0.24), residues: 660 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C 151 TYR 0.028 0.002 TYR E 192 PHE 0.009 0.001 PHE E 328 TRP 0.016 0.001 TRP B 129 HIS 0.005 0.001 HIS A 109 Details of bonding type rmsd covalent geometry : bond 0.00343 (13246) covalent geometry : angle 0.62737 (18087) hydrogen bonds : bond 0.03549 ( 692) hydrogen bonds : angle 4.59224 ( 1974) glycosidic custom : bond 0.00127 ( 1) glycosidic custom : angle 0.95267 ( 3) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1810.13 seconds wall clock time: 31 minutes 59.30 seconds (1919.30 seconds total)