Starting phenix.real_space_refine on Sat Jun 7 06:43:21 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.cif Found real_map, /net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.map" model { file = "/net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8hqm_34950/06_2025/8hqm_34950.cif" } resolution = 2.95 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.040 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: 4 Type Number sf(0) Gaussians S 64 5.16 5 C 5484 2.51 5 N 1461 2.21 5 O 1609 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 8618 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 2245 Number of conformers: 1 Conformer: "" Number of residues, atoms: 296, 2245 Classifications: {'peptide': 296} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 4, 'TRANS': 291} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 20 Chain: "C" Number of atoms: 424 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 424 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "H" Number of atoms: 1768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1768 Classifications: {'peptide': 232} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 10, 'TRANS': 221} Chain breaks: 1 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "R" Number of atoms: 2440 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2440 Classifications: {'peptide': 307} Link IDs: {'PTRANS': 6, 'TRANS': 300} Chain breaks: 1 Chain: "A" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1719 Classifications: {'peptide': 214} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 212} Chain breaks: 3 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "R" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'140': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.63, per 1000 atoms: 0.54 Number of scatterers: 8618 At special positions: 0 Unit cell: (104, 119.6, 130, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 64 16.00 O 1609 8.00 N 1461 7.00 C 5484 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 147 " - pdb=" SG CYS H 217 " distance=2.04 Simple disulfide: pdb=" SG CYS R 115 " - pdb=" SG CYS R 186 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.97 Conformation dependent library (CDL) restraints added in 894.1 milliseconds 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2064 Finding SS restraints... Secondary structure from input PDB file: 24 helices and 15 sheets defined 37.3% alpha, 21.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.48 Creating SS restraints... Processing helix chain 'C' and resid 10 through 21 removed outlier: 4.487A pdb=" N LYS C 14 " --> pdb=" O ALA C 10 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LEU C 15 " --> pdb=" O GLN C 11 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN C 18 " --> pdb=" O LYS C 14 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU C 19 " --> pdb=" O LEU C 15 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS C 20 " --> pdb=" O VAL C 16 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 45 removed outlier: 3.579A pdb=" N CYS C 41 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU C 42 " --> pdb=" O MET C 38 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA C 43 " --> pdb=" O ALA C 39 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N HIS C 44 " --> pdb=" O TYR C 40 " (cutoff:3.500A) Processing helix chain 'C' and resid 46 through 48 No H-bonds generated for 'chain 'C' and resid 46 through 48' Processing helix chain 'R' and resid 38 through 72 Proline residue: R 58 - end of helix removed outlier: 3.976A pdb=" N LEU R 72 " --> pdb=" O LEU R 68 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 87 Processing helix chain 'R' and resid 94 through 102 removed outlier: 3.557A pdb=" N TRP R 98 " --> pdb=" O THR R 94 " (cutoff:3.500A) Processing helix chain 'R' and resid 112 through 145 Processing helix chain 'R' and resid 146 through 154 removed outlier: 3.914A pdb=" N ARG R 151 " --> pdb=" O ALA R 147 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N GLY R 152 " --> pdb=" O LEU R 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 155 through 180 Proline residue: R 176 - end of helix Processing helix chain 'R' and resid 194 through 208 Processing helix chain 'R' and resid 208 through 228 Processing helix chain 'R' and resid 233 through 272 Proline residue: R 257 - end of helix Processing helix chain 'R' and resid 279 through 312 Proline residue: R 305 - end of helix Processing helix chain 'R' and resid 312 through 331 removed outlier: 3.701A pdb=" N ARG R 316 " --> pdb=" O THR R 312 " (cutoff:3.500A) Processing helix chain 'R' and resid 334 through 346 removed outlier: 4.211A pdb=" N GLU R 346 " --> pdb=" O ARG R 342 " (cutoff:3.500A) Processing helix chain 'A' and resid 6 through 31 removed outlier: 3.752A pdb=" N ASP A 20 " --> pdb=" O SER A 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 54 Processing helix chain 'A' and resid 208 through 213 removed outlier: 4.647A pdb=" N HIS A 213 " --> pdb=" O LYS A 209 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 216 No H-bonds generated for 'chain 'A' and resid 214 through 216' Processing helix chain 'A' and resid 241 through 255 Processing helix chain 'A' and resid 270 through 278 Processing helix chain 'A' and resid 287 through 291 removed outlier: 3.557A pdb=" N TYR A 290 " --> pdb=" O TYR A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 310 Processing helix chain 'A' and resid 331 through 351 removed outlier: 3.623A pdb=" N VAL A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 47 through 50 removed outlier: 3.508A pdb=" N LYS B 337 " --> pdb=" O THR B 329 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL B 327 " --> pdb=" O TRP B 339 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.626A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 103 through 105 removed outlier: 6.060A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 148 through 151 removed outlier: 3.501A pdb=" N THR B 159 " --> pdb=" O ALA B 167 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER B 161 " --> pdb=" O THR B 165 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 189 through 191 removed outlier: 3.820A pdb=" N SER B 189 " --> pdb=" O GLY B 202 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL B 200 " --> pdb=" O SER B 191 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 231 through 234 removed outlier: 4.091A pdb=" N ALA B 231 " --> pdb=" O GLY B 244 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLY B 244 " --> pdb=" O ALA B 231 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N CYS B 233 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA B 242 " --> pdb=" O CYS B 233 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.755A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU B 308 " --> pdb=" O CYS B 294 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 3 through 7 removed outlier: 3.994A pdb=" N SER H 21 " --> pdb=" O SER H 7 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG H 18 " --> pdb=" O MET H 83 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N MET H 83 " --> pdb=" O ARG H 18 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU H 20 " --> pdb=" O LEU H 81 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU H 79 " --> pdb=" O CYS H 22 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 11 through 12 Processing sheet with id=AB1, first strand: chain 'H' and resid 58 through 60 removed outlier: 3.567A pdb=" N TYR H 59 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ARG H 98 " --> pdb=" O PHE H 110 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N PHE H 110 " --> pdb=" O ARG H 98 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 58 through 60 removed outlier: 3.567A pdb=" N TYR H 59 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N TYR H 94 " --> pdb=" O THR H 115 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 129 through 130 Processing sheet with id=AB4, first strand: chain 'H' and resid 134 through 136 removed outlier: 3.874A pdb=" N GLY H 213 " --> pdb=" O LEU H 233 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE H 177 " --> pdb=" O TRP H 164 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N LEU H 166 " --> pdb=" O LEU H 175 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N LEU H 175 " --> pdb=" O LEU H 166 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 143 through 145 removed outlier: 3.557A pdb=" N ILE H 145 " --> pdb=" O LEU H 202 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER H 192 " --> pdb=" O THR H 203 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 185 through 191 removed outlier: 5.990A pdb=" N VAL A 34 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N PHE A 199 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N LEU A 36 " --> pdb=" O PHE A 199 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 8.080A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N ASN A 269 " --> pdb=" O PHE A 223 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N VAL A 225 " --> pdb=" O ASN A 269 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ILE A 264 " --> pdb=" O TYR A 320 " (cutoff:3.500A) 414 hydrogen bonds defined for protein. 1188 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: 3.18 Time building geometry restraints manager: 2.30 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1394 1.31 - 1.44: 2438 1.44 - 1.57: 4869 1.57 - 1.69: 0 1.69 - 1.82: 89 Bond restraints: 8790 Sorted by residual: bond pdb=" N 140 R 401 " pdb=" C3 140 R 401 " ideal model delta sigma weight residual 1.337 1.450 -0.113 2.00e-02 2.50e+03 3.20e+01 bond pdb=" N LYS A 314 " pdb=" CA LYS A 314 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.10e-02 8.26e+03 8.21e+00 bond pdb=" N LEU R 282 " pdb=" CA LEU R 282 " ideal model delta sigma weight residual 1.459 1.490 -0.031 1.23e-02 6.61e+03 6.22e+00 bond pdb=" N PHE R 141 " pdb=" CA PHE R 141 " ideal model delta sigma weight residual 1.459 1.489 -0.029 1.20e-02 6.94e+03 6.02e+00 bond pdb=" N LEU B 286 " pdb=" CA LEU B 286 " ideal model delta sigma weight residual 1.456 1.485 -0.028 1.22e-02 6.72e+03 5.33e+00 ... (remaining 8785 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.24: 11536 2.24 - 4.48: 295 4.48 - 6.72: 46 6.72 - 8.96: 16 8.96 - 11.20: 4 Bond angle restraints: 11897 Sorted by residual: angle pdb=" C GLU R 88 " pdb=" N LEU R 89 " pdb=" CA LEU R 89 " ideal model delta sigma weight residual 121.54 130.10 -8.56 1.91e+00 2.74e-01 2.01e+01 angle pdb=" N VAL R 57 " pdb=" CA VAL R 57 " pdb=" C VAL R 57 " ideal model delta sigma weight residual 108.88 117.77 -8.89 2.16e+00 2.14e-01 1.70e+01 angle pdb=" C TYR H 178 " pdb=" N ARG H 179 " pdb=" CA ARG H 179 " ideal model delta sigma weight residual 122.46 127.80 -5.34 1.41e+00 5.03e-01 1.43e+01 angle pdb=" CB MET R 192 " pdb=" CG MET R 192 " pdb=" SD MET R 192 " ideal model delta sigma weight residual 112.70 123.90 -11.20 3.00e+00 1.11e-01 1.39e+01 angle pdb=" C CYS H 217 " pdb=" N MET H 218 " pdb=" CA MET H 218 " ideal model delta sigma weight residual 121.54 128.43 -6.89 1.91e+00 2.74e-01 1.30e+01 ... (remaining 11892 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.59: 4539 17.59 - 35.17: 512 35.17 - 52.76: 129 52.76 - 70.35: 18 70.35 - 87.93: 8 Dihedral angle restraints: 5206 sinusoidal: 2004 harmonic: 3202 Sorted by residual: dihedral pdb=" CB CYS H 22 " pdb=" SG CYS H 22 " pdb=" SG CYS H 96 " pdb=" CB CYS H 96 " ideal model delta sinusoidal sigma weight residual 93.00 6.39 86.61 1 1.00e+01 1.00e-02 9.03e+01 dihedral pdb=" CB CYS R 115 " pdb=" SG CYS R 115 " pdb=" SG CYS R 186 " pdb=" CB CYS R 186 " ideal model delta sinusoidal sigma weight residual 93.00 141.58 -48.58 1 1.00e+01 1.00e-02 3.25e+01 dihedral pdb=" CA ASP B 205 " pdb=" C ASP B 205 " pdb=" N ALA B 206 " pdb=" CA ALA B 206 " ideal model delta harmonic sigma weight residual -180.00 -157.68 -22.32 0 5.00e+00 4.00e-02 1.99e+01 ... (remaining 5203 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.052: 989 0.052 - 0.103: 283 0.103 - 0.155: 77 0.155 - 0.207: 6 0.207 - 0.258: 3 Chirality restraints: 1358 Sorted by residual: chirality pdb=" CB ILE R 245 " pdb=" CA ILE R 245 " pdb=" CG1 ILE R 245 " pdb=" CG2 ILE R 245 " both_signs ideal model delta sigma weight residual False 2.64 2.39 0.26 2.00e-01 2.50e+01 1.67e+00 chirality pdb=" CB ILE R 136 " pdb=" CA ILE R 136 " pdb=" CG1 ILE R 136 " pdb=" CG2 ILE R 136 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CG LEU H 4 " pdb=" CB LEU H 4 " pdb=" CD1 LEU H 4 " pdb=" CD2 LEU H 4 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.10e+00 ... (remaining 1355 not shown) Planarity restraints: 1495 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS A 314 " -0.011 2.00e-02 2.50e+03 2.19e-02 4.78e+00 pdb=" C LYS A 314 " 0.038 2.00e-02 2.50e+03 pdb=" O LYS A 314 " -0.014 2.00e-02 2.50e+03 pdb=" N ASP A 315 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU H 225 " 0.010 2.00e-02 2.50e+03 2.11e-02 4.46e+00 pdb=" C LEU H 225 " -0.037 2.00e-02 2.50e+03 pdb=" O LEU H 225 " 0.014 2.00e-02 2.50e+03 pdb=" N THR H 226 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU R 252 " -0.010 2.00e-02 2.50e+03 2.05e-02 4.19e+00 pdb=" C LEU R 252 " 0.035 2.00e-02 2.50e+03 pdb=" O LEU R 252 " -0.013 2.00e-02 2.50e+03 pdb=" N VAL R 253 " -0.012 2.00e-02 2.50e+03 ... (remaining 1492 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 1663 2.77 - 3.30: 8474 3.30 - 3.84: 15030 3.84 - 4.37: 16831 4.37 - 4.90: 28471 Nonbonded interactions: 70469 Sorted by model distance: nonbonded pdb=" O ALA B 56 " pdb=" OG SER B 74 " model vdw 2.241 3.040 nonbonded pdb=" OG SER A 228 " pdb=" O LYS A 270 " model vdw 2.251 3.040 nonbonded pdb=" OG1 THR B 128 " pdb=" O ASN B 132 " model vdw 2.258 3.040 nonbonded pdb=" OG SER B 161 " pdb=" OD1 ASP B 163 " model vdw 2.262 3.040 nonbonded pdb=" O VAL R 142 " pdb=" OG SER R 150 " model vdw 2.276 3.040 ... (remaining 70464 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.400 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: 0.280 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 22.400 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 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 : 0.005 0.113 8793 Z= 0.246 Angle : 0.899 11.196 11903 Z= 0.476 Chirality : 0.052 0.258 1358 Planarity : 0.006 0.044 1495 Dihedral : 16.059 87.934 3133 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.98 % Favored : 95.02 % Rotamer: Outliers : 0.43 % Allowed : 20.71 % Favored : 78.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.84 (0.24), residues: 1084 helix: -0.55 (0.25), residues: 383 sheet: -1.26 (0.31), residues: 265 loop : -1.65 (0.27), residues: 436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 111 HIS 0.006 0.002 HIS R 242 PHE 0.022 0.003 PHE A 189 TYR 0.021 0.002 TYR R 49 ARG 0.006 0.001 ARG B 68 Details of bonding type rmsd hydrogen bonds : bond 0.18839 ( 401) hydrogen bonds : angle 7.99979 ( 1188) SS BOND : bond 0.00408 ( 3) SS BOND : angle 1.52453 ( 6) covalent geometry : bond 0.00507 ( 8790) covalent geometry : angle 0.89861 (11897) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 44 time to evaluate : 0.944 Fit side-chains revert: symmetry clash outliers start: 4 outliers final: 1 residues processed: 48 average time/residue: 1.6575 time to fit residues: 84.4301 Evaluate side-chains 42 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 41 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 7.9990 chunk 81 optimal weight: 5.9990 chunk 45 optimal weight: 6.9990 chunk 27 optimal weight: 0.9980 chunk 55 optimal weight: 7.9990 chunk 43 optimal weight: 8.9990 chunk 84 optimal weight: 5.9990 chunk 32 optimal weight: 9.9990 chunk 51 optimal weight: 8.9990 chunk 63 optimal weight: 5.9990 chunk 98 optimal weight: 7.9990 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 ASN B 293 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 18 GLN R 70 GLN A 244 HIS A 346 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2309 r_free = 0.2309 target = 0.029151 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2116 r_free = 0.2116 target = 0.024930 restraints weight = 88351.216| |-----------------------------------------------------------------------------| r_work (start): 0.2100 rms_B_bonded: 2.99 r_work: 0.2036 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.2036 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9220 moved from start: 0.1272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 8793 Z= 0.201 Angle : 0.596 7.008 11903 Z= 0.316 Chirality : 0.041 0.149 1358 Planarity : 0.004 0.043 1495 Dihedral : 5.989 57.444 1215 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.72 % Allowed : 21.35 % Favored : 76.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.25), residues: 1084 helix: 0.31 (0.26), residues: 396 sheet: -1.13 (0.31), residues: 269 loop : -1.44 (0.29), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 339 HIS 0.004 0.001 HIS H 35 PHE 0.011 0.001 PHE H 227 TYR 0.014 0.001 TYR R 49 ARG 0.004 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04554 ( 401) hydrogen bonds : angle 5.43488 ( 1188) SS BOND : bond 0.00350 ( 3) SS BOND : angle 0.87848 ( 6) covalent geometry : bond 0.00437 ( 8790) covalent geometry : angle 0.59581 (11897) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 41 time to evaluate : 0.973 Fit side-chains REVERT: C 21 MET cc_start: 0.8644 (ppp) cc_final: 0.8402 (ppp) REVERT: H 111 TRP cc_start: 0.9690 (OUTLIER) cc_final: 0.9273 (m100) outliers start: 16 outliers final: 2 residues processed: 56 average time/residue: 1.3078 time to fit residues: 78.4477 Evaluate side-chains 42 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 39 time to evaluate : 0.926 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 212 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 64 optimal weight: 20.0000 chunk 4 optimal weight: 8.9990 chunk 102 optimal weight: 9.9990 chunk 104 optimal weight: 9.9990 chunk 79 optimal weight: 5.9990 chunk 10 optimal weight: 6.9990 chunk 75 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 50 optimal weight: 10.0000 chunk 53 optimal weight: 5.9990 chunk 27 optimal weight: 0.7980 overall best weight: 5.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2283 r_free = 0.2283 target = 0.028441 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2093 r_free = 0.2093 target = 0.024241 restraints weight = 89972.352| |-----------------------------------------------------------------------------| r_work (start): 0.2078 rms_B_bonded: 3.08 r_work: 0.2020 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work: 0.2020 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.2020 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9221 moved from start: 0.1581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.026 8793 Z= 0.211 Angle : 0.570 7.324 11903 Z= 0.301 Chirality : 0.041 0.145 1358 Planarity : 0.004 0.042 1495 Dihedral : 5.553 50.070 1213 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 9.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 2.36 % Allowed : 22.53 % Favored : 75.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.25), residues: 1084 helix: 0.62 (0.26), residues: 393 sheet: -1.15 (0.31), residues: 269 loop : -1.38 (0.29), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 211 HIS 0.005 0.001 HIS H 35 PHE 0.011 0.001 PHE B 253 TYR 0.013 0.001 TYR R 49 ARG 0.004 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04486 ( 401) hydrogen bonds : angle 5.15685 ( 1188) SS BOND : bond 0.00360 ( 3) SS BOND : angle 0.83920 ( 6) covalent geometry : bond 0.00460 ( 8790) covalent geometry : angle 0.56998 (11897) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 40 time to evaluate : 1.024 Fit side-chains outliers start: 22 outliers final: 8 residues processed: 61 average time/residue: 1.7319 time to fit residues: 113.6727 Evaluate side-chains 48 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 40 time to evaluate : 1.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 107 optimal weight: 7.9990 chunk 11 optimal weight: 9.9990 chunk 64 optimal weight: 6.9990 chunk 95 optimal weight: 10.0000 chunk 105 optimal weight: 0.0770 chunk 47 optimal weight: 10.0000 chunk 23 optimal weight: 10.0000 chunk 58 optimal weight: 5.9990 chunk 93 optimal weight: 10.0000 chunk 18 optimal weight: 2.9990 chunk 61 optimal weight: 10.0000 overall best weight: 4.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 313 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2292 r_free = 0.2292 target = 0.028591 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2099 r_free = 0.2099 target = 0.024386 restraints weight = 89870.306| |-----------------------------------------------------------------------------| r_work (start): 0.2084 rms_B_bonded: 3.04 r_work: 0.2029 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work: 0.2029 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.2029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9217 moved from start: 0.1734 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 8793 Z= 0.182 Angle : 0.555 7.623 11903 Z= 0.290 Chirality : 0.040 0.141 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.364 44.097 1213 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 3.22 % Allowed : 22.00 % Favored : 74.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.25), residues: 1084 helix: 0.75 (0.26), residues: 393 sheet: -1.06 (0.31), residues: 264 loop : -1.41 (0.29), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 211 HIS 0.003 0.001 HIS H 35 PHE 0.011 0.001 PHE B 253 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04107 ( 401) hydrogen bonds : angle 4.96936 ( 1188) SS BOND : bond 0.00317 ( 3) SS BOND : angle 0.71567 ( 6) covalent geometry : bond 0.00396 ( 8790) covalent geometry : angle 0.55483 (11897) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 43 time to evaluate : 0.961 Fit side-chains REVERT: H 93 MET cc_start: 0.9629 (OUTLIER) cc_final: 0.9369 (tpp) REVERT: H 111 TRP cc_start: 0.9673 (OUTLIER) cc_final: 0.9210 (m100) REVERT: H 128 MET cc_start: 0.9413 (mtp) cc_final: 0.9003 (mtm) outliers start: 30 outliers final: 10 residues processed: 71 average time/residue: 1.1445 time to fit residues: 87.7962 Evaluate side-chains 53 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 41 time to evaluate : 0.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 93 MET Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 51 optimal weight: 4.9990 chunk 47 optimal weight: 0.3980 chunk 89 optimal weight: 0.5980 chunk 64 optimal weight: 8.9990 chunk 101 optimal weight: 9.9990 chunk 39 optimal weight: 9.9990 chunk 76 optimal weight: 5.9990 chunk 19 optimal weight: 9.9990 chunk 71 optimal weight: 6.9990 chunk 58 optimal weight: 5.9990 chunk 52 optimal weight: 2.9990 overall best weight: 2.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2314 r_free = 0.2314 target = 0.029070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2126 r_free = 0.2126 target = 0.024854 restraints weight = 87687.502| |-----------------------------------------------------------------------------| r_work (start): 0.2112 rms_B_bonded: 3.07 r_work: 0.2054 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.2054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9203 moved from start: 0.1881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 8793 Z= 0.134 Angle : 0.537 7.373 11903 Z= 0.280 Chirality : 0.040 0.144 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.138 42.180 1213 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 3.54 % Allowed : 21.67 % Favored : 74.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.25), residues: 1084 helix: 0.86 (0.26), residues: 397 sheet: -1.02 (0.31), residues: 264 loop : -1.41 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 211 HIS 0.002 0.000 HIS R 323 PHE 0.011 0.001 PHE B 253 TYR 0.013 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.03806 ( 401) hydrogen bonds : angle 4.75500 ( 1188) SS BOND : bond 0.00236 ( 3) SS BOND : angle 0.71568 ( 6) covalent geometry : bond 0.00291 ( 8790) covalent geometry : angle 0.53722 (11897) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 41 time to evaluate : 1.026 Fit side-chains REVERT: H 93 MET cc_start: 0.9627 (OUTLIER) cc_final: 0.9376 (tpp) REVERT: H 111 TRP cc_start: 0.9681 (OUTLIER) cc_final: 0.9219 (m100) REVERT: H 218 MET cc_start: 0.9173 (ttp) cc_final: 0.8946 (ttm) REVERT: R 331 MET cc_start: 0.9184 (mpp) cc_final: 0.8913 (mpp) outliers start: 33 outliers final: 11 residues processed: 71 average time/residue: 1.0709 time to fit residues: 82.4042 Evaluate side-chains 54 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 41 time to evaluate : 1.006 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 93 MET Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 11 optimal weight: 7.9990 chunk 81 optimal weight: 20.0000 chunk 35 optimal weight: 5.9990 chunk 38 optimal weight: 8.9990 chunk 78 optimal weight: 2.9990 chunk 52 optimal weight: 10.0000 chunk 9 optimal weight: 10.0000 chunk 13 optimal weight: 10.0000 chunk 76 optimal weight: 10.0000 chunk 10 optimal weight: 1.9990 chunk 21 optimal weight: 10.0000 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2294 r_free = 0.2294 target = 0.028470 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2101 r_free = 0.2101 target = 0.024260 restraints weight = 88729.774| |-----------------------------------------------------------------------------| r_work (start): 0.2085 rms_B_bonded: 3.05 r_work: 0.2029 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.2029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9218 moved from start: 0.1893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 8793 Z= 0.204 Angle : 0.559 8.335 11903 Z= 0.291 Chirality : 0.041 0.141 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.193 44.484 1213 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.00 % Allowed : 22.75 % Favored : 74.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.25), residues: 1084 helix: 0.91 (0.26), residues: 393 sheet: -1.08 (0.31), residues: 270 loop : -1.38 (0.29), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 211 HIS 0.004 0.001 HIS H 35 PHE 0.013 0.001 PHE H 80 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04120 ( 401) hydrogen bonds : angle 4.87598 ( 1188) SS BOND : bond 0.00379 ( 3) SS BOND : angle 0.73174 ( 6) covalent geometry : bond 0.00445 ( 8790) covalent geometry : angle 0.55869 (11897) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 41 time to evaluate : 1.043 Fit side-chains REVERT: H 111 TRP cc_start: 0.9683 (OUTLIER) cc_final: 0.9194 (m100) REVERT: H 218 MET cc_start: 0.9290 (ttp) cc_final: 0.9064 (ttm) REVERT: R 221 ARG cc_start: 0.9854 (OUTLIER) cc_final: 0.9610 (mmp80) outliers start: 28 outliers final: 13 residues processed: 66 average time/residue: 1.1873 time to fit residues: 84.5285 Evaluate side-chains 56 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 41 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 80 PHE Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 221 ARG Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 56 optimal weight: 8.9990 chunk 46 optimal weight: 0.9990 chunk 20 optimal weight: 20.0000 chunk 81 optimal weight: 7.9990 chunk 1 optimal weight: 10.0000 chunk 77 optimal weight: 4.9990 chunk 68 optimal weight: 10.0000 chunk 89 optimal weight: 6.9990 chunk 34 optimal weight: 9.9990 chunk 75 optimal weight: 4.9990 chunk 106 optimal weight: 9.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2295 r_free = 0.2295 target = 0.028486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2102 r_free = 0.2102 target = 0.024282 restraints weight = 89320.417| |-----------------------------------------------------------------------------| r_work (start): 0.2086 rms_B_bonded: 3.05 r_work: 0.2031 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.2031 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9217 moved from start: 0.1940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 8793 Z= 0.193 Angle : 0.562 9.222 11903 Z= 0.291 Chirality : 0.040 0.141 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.178 45.801 1213 Min Nonbonded Distance : 2.566 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 2.68 % Allowed : 23.71 % Favored : 73.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.75 (0.25), residues: 1084 helix: 0.92 (0.26), residues: 393 sheet: -1.07 (0.31), residues: 270 loop : -1.39 (0.29), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 211 HIS 0.003 0.000 HIS H 35 PHE 0.013 0.001 PHE H 80 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04060 ( 401) hydrogen bonds : angle 4.84879 ( 1188) SS BOND : bond 0.00352 ( 3) SS BOND : angle 0.70169 ( 6) covalent geometry : bond 0.00423 ( 8790) covalent geometry : angle 0.56151 (11897) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 66 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 41 time to evaluate : 0.954 Fit side-chains REVERT: H 111 TRP cc_start: 0.9682 (OUTLIER) cc_final: 0.9199 (m100) REVERT: H 218 MET cc_start: 0.9282 (ttp) cc_final: 0.9054 (ttm) REVERT: R 221 ARG cc_start: 0.9850 (OUTLIER) cc_final: 0.9608 (mmp80) REVERT: R 331 MET cc_start: 0.9156 (mpp) cc_final: 0.8904 (mpp) outliers start: 25 outliers final: 12 residues processed: 64 average time/residue: 1.1873 time to fit residues: 81.8892 Evaluate side-chains 55 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 41 time to evaluate : 1.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 80 PHE Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 221 ARG Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 106 optimal weight: 10.0000 chunk 69 optimal weight: 9.9990 chunk 78 optimal weight: 1.9990 chunk 43 optimal weight: 10.0000 chunk 92 optimal weight: 10.0000 chunk 88 optimal weight: 8.9990 chunk 60 optimal weight: 7.9990 chunk 54 optimal weight: 5.9990 chunk 66 optimal weight: 0.9990 chunk 4 optimal weight: 9.9990 chunk 99 optimal weight: 9.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2295 r_free = 0.2295 target = 0.028464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2101 r_free = 0.2101 target = 0.024238 restraints weight = 90428.682| |-----------------------------------------------------------------------------| r_work (start): 0.2086 rms_B_bonded: 3.06 r_work: 0.2034 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.2034 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9218 moved from start: 0.1959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 8793 Z= 0.193 Angle : 0.561 9.821 11903 Z= 0.291 Chirality : 0.040 0.139 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.177 46.829 1213 Min Nonbonded Distance : 2.570 Molprobity Statistics. All-atom Clashscore : 11.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.15 % Allowed : 24.14 % Favored : 73.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.25), residues: 1084 helix: 0.93 (0.26), residues: 393 sheet: -1.08 (0.31), residues: 270 loop : -1.41 (0.29), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 211 HIS 0.003 0.001 HIS H 35 PHE 0.013 0.001 PHE H 80 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04055 ( 401) hydrogen bonds : angle 4.84771 ( 1188) SS BOND : bond 0.00345 ( 3) SS BOND : angle 0.66724 ( 6) covalent geometry : bond 0.00424 ( 8790) covalent geometry : angle 0.56090 (11897) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 41 time to evaluate : 0.918 Fit side-chains REVERT: B 95 LEU cc_start: 0.9783 (OUTLIER) cc_final: 0.9496 (mt) REVERT: H 111 TRP cc_start: 0.9685 (OUTLIER) cc_final: 0.9194 (m100) REVERT: H 128 MET cc_start: 0.9419 (mtp) cc_final: 0.9080 (mtm) REVERT: H 218 MET cc_start: 0.9294 (ttp) cc_final: 0.9028 (ttm) REVERT: R 221 ARG cc_start: 0.9850 (OUTLIER) cc_final: 0.9600 (mmp80) outliers start: 20 outliers final: 12 residues processed: 60 average time/residue: 1.3451 time to fit residues: 86.5062 Evaluate side-chains 56 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 41 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 80 PHE Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 221 ARG Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 23 optimal weight: 5.9990 chunk 69 optimal weight: 10.0000 chunk 33 optimal weight: 6.9990 chunk 88 optimal weight: 7.9990 chunk 77 optimal weight: 2.9990 chunk 45 optimal weight: 6.9990 chunk 14 optimal weight: 9.9990 chunk 42 optimal weight: 5.9990 chunk 10 optimal weight: 9.9990 chunk 25 optimal weight: 7.9990 chunk 39 optimal weight: 7.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2290 r_free = 0.2290 target = 0.028305 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2095 r_free = 0.2095 target = 0.024103 restraints weight = 90569.015| |-----------------------------------------------------------------------------| r_work (start): 0.2079 rms_B_bonded: 3.04 r_work: 0.2026 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.2026 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9221 moved from start: 0.1963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.027 8793 Z= 0.211 Angle : 0.569 10.612 11903 Z= 0.295 Chirality : 0.040 0.140 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.206 48.338 1213 Min Nonbonded Distance : 2.571 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 2.47 % Allowed : 23.71 % Favored : 73.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.25), residues: 1084 helix: 0.93 (0.26), residues: 393 sheet: -1.08 (0.31), residues: 268 loop : -1.45 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 211 HIS 0.004 0.001 HIS H 35 PHE 0.014 0.001 PHE H 80 TYR 0.013 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.04126 ( 401) hydrogen bonds : angle 4.89510 ( 1188) SS BOND : bond 0.00365 ( 3) SS BOND : angle 0.69755 ( 6) covalent geometry : bond 0.00462 ( 8790) covalent geometry : angle 0.56857 (11897) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 64 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 41 time to evaluate : 0.930 Fit side-chains REVERT: B 95 LEU cc_start: 0.9785 (OUTLIER) cc_final: 0.9495 (mp) REVERT: H 111 TRP cc_start: 0.9687 (OUTLIER) cc_final: 0.9196 (m100) REVERT: H 128 MET cc_start: 0.9433 (mtp) cc_final: 0.9115 (mtm) REVERT: H 218 MET cc_start: 0.9296 (ttp) cc_final: 0.9025 (ttm) REVERT: R 221 ARG cc_start: 0.9850 (OUTLIER) cc_final: 0.9601 (mmp80) REVERT: R 331 MET cc_start: 0.9130 (mpp) cc_final: 0.8877 (mpp) outliers start: 23 outliers final: 12 residues processed: 63 average time/residue: 1.1973 time to fit residues: 81.2230 Evaluate side-chains 56 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 41 time to evaluate : 1.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 80 PHE Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 221 ARG Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 71 optimal weight: 9.9990 chunk 30 optimal weight: 10.0000 chunk 79 optimal weight: 1.9990 chunk 35 optimal weight: 7.9990 chunk 57 optimal weight: 0.0270 chunk 26 optimal weight: 8.9990 chunk 48 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 49 optimal weight: 9.9990 chunk 32 optimal weight: 10.0000 chunk 6 optimal weight: 4.9990 overall best weight: 4.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2297 r_free = 0.2297 target = 0.028495 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2103 r_free = 0.2103 target = 0.024284 restraints weight = 89595.062| |-----------------------------------------------------------------------------| r_work (start): 0.2088 rms_B_bonded: 3.04 r_work: 0.2034 rms_B_bonded: 3.54 restraints_weight: 0.5000 r_work (final): 0.2034 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9216 moved from start: 0.1992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 8793 Z= 0.182 Angle : 0.569 11.190 11903 Z= 0.292 Chirality : 0.041 0.165 1358 Planarity : 0.003 0.042 1495 Dihedral : 5.170 48.667 1213 Min Nonbonded Distance : 2.575 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 1.61 % Allowed : 24.57 % Favored : 73.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.25), residues: 1084 helix: 0.95 (0.26), residues: 393 sheet: -1.03 (0.31), residues: 263 loop : -1.48 (0.29), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 211 HIS 0.003 0.000 HIS H 35 PHE 0.013 0.001 PHE H 80 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.03990 ( 401) hydrogen bonds : angle 4.83513 ( 1188) SS BOND : bond 0.00312 ( 3) SS BOND : angle 0.67770 ( 6) covalent geometry : bond 0.00401 ( 8790) covalent geometry : angle 0.56915 (11897) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2168 Ramachandran restraints generated. 1084 Oldfield, 0 Emsley, 1084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 41 time to evaluate : 1.014 Fit side-chains REVERT: B 95 LEU cc_start: 0.9783 (OUTLIER) cc_final: 0.9502 (mt) REVERT: H 111 TRP cc_start: 0.9685 (OUTLIER) cc_final: 0.9190 (m100) REVERT: H 128 MET cc_start: 0.9424 (mtp) cc_final: 0.9161 (mtm) REVERT: R 221 ARG cc_start: 0.9847 (OUTLIER) cc_final: 0.9511 (mmp80) REVERT: R 331 MET cc_start: 0.9141 (mpp) cc_final: 0.8884 (mpp) outliers start: 15 outliers final: 12 residues processed: 55 average time/residue: 1.3539 time to fit residues: 79.7571 Evaluate side-chains 56 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 41 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 315 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain H residue 80 PHE Chi-restraints excluded: chain H residue 111 TRP Chi-restraints excluded: chain H residue 132 THR Chi-restraints excluded: chain H residue 154 LEU Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 186 CYS Chi-restraints excluded: chain R residue 212 LEU Chi-restraints excluded: chain R residue 221 ARG Chi-restraints excluded: chain R residue 282 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 10 optimal weight: 9.9990 chunk 60 optimal weight: 0.0270 chunk 21 optimal weight: 10.0000 chunk 80 optimal weight: 5.9990 chunk 79 optimal weight: 2.9990 chunk 74 optimal weight: 0.9990 chunk 35 optimal weight: 9.9990 chunk 3 optimal weight: 9.9990 chunk 13 optimal weight: 20.0000 chunk 83 optimal weight: 2.9990 chunk 1 optimal weight: 10.0000 overall best weight: 2.6046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2326 r_free = 0.2326 target = 0.029223 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2136 r_free = 0.2136 target = 0.025013 restraints weight = 88316.006| |-----------------------------------------------------------------------------| r_work (start): 0.2121 rms_B_bonded: 3.04 r_work: 0.2068 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.2068 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9200 moved from start: 0.2078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8793 Z= 0.126 Angle : 0.557 12.474 11903 Z= 0.282 Chirality : 0.040 0.137 1358 Planarity : 0.003 0.043 1495 Dihedral : 5.026 46.819 1213 Min Nonbonded Distance : 2.585 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 1.72 % Allowed : 24.46 % Favored : 73.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.25), residues: 1084 helix: 1.04 (0.27), residues: 394 sheet: -0.92 (0.32), residues: 257 loop : -1.48 (0.29), residues: 433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP R 108 HIS 0.002 0.000 HIS H 35 PHE 0.012 0.001 PHE H 80 TYR 0.012 0.001 TYR R 49 ARG 0.003 0.000 ARG R 342 Details of bonding type rmsd hydrogen bonds : bond 0.03664 ( 401) hydrogen bonds : angle 4.62066 ( 1188) SS BOND : bond 0.00273 ( 3) SS BOND : angle 0.85859 ( 6) covalent geometry : bond 0.00275 ( 8790) covalent geometry : angle 0.55687 (11897) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5086.69 seconds wall clock time: 89 minutes 12.51 seconds (5352.51 seconds total)