Starting phenix.real_space_refine on Sat Jun 7 10:59:20 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.cif Found real_map, /net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.36 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.map" model { file = "/net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9j8z_61249/06_2025/9j8z_61249.cif" } resolution = 3.36 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.013 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 62 5.16 5 C 5450 2.51 5 N 1479 2.21 5 O 1620 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 8611 Number of models: 1 Model: "" Number of chains: 5 Chain: "B" Number of atoms: 2592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2592 Classifications: {'peptide': 337} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 331} Chain: "C" Number of atoms: 1743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1743 Classifications: {'peptide': 216} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 213} Chain breaks: 2 Chain: "G" Number of atoms: 434 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 434 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 51} Chain: "S" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1792 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 222} Chain breaks: 1 Chain: "A" Number of atoms: 2050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 279, 2050 Classifications: {'peptide': 279} Incomplete info: {'truncation_to_alanine': 46} Link IDs: {'PTRANS': 12, 'TRANS': 266} Unresolved non-hydrogen bonds: 173 Unresolved non-hydrogen angles: 216 Unresolved non-hydrogen dihedrals: 143 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 88 Time building chain proxies: 5.67, per 1000 atoms: 0.66 Number of scatterers: 8611 At special positions: 0 Unit cell: (87.15, 122.84, 124.5, 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 62 16.00 O 1620 8.00 N 1479 7.00 C 5450 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS S 96 " distance=2.03 Simple disulfide: pdb=" SG CYS S 147 " - pdb=" SG CYS S 217 " distance=2.03 Simple disulfide: pdb=" SG CYS A 6 " - pdb=" SG CYS A 157 " distance=2.03 Simple disulfide: pdb=" SG CYS A 7 " - pdb=" SG CYS A 252 " distance=2.03 Simple disulfide: pdb=" SG CYS A 88 " - pdb=" SG CYS A 165 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.40 Conformation dependent library (CDL) restraints added in 1.1 seconds 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2096 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 13 sheets defined 36.9% alpha, 21.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.08 Creating SS restraints... Processing helix chain 'B' and resid 4 through 25 Processing helix chain 'B' and resid 29 through 35 removed outlier: 3.941A pdb=" N ILE B 33 " --> pdb=" O THR B 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 32 removed outlier: 3.686A pdb=" N ARG C 32 " --> pdb=" O GLU C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 45 through 52 removed outlier: 4.384A pdb=" N GLN C 52 " --> pdb=" O THR C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 212 removed outlier: 3.989A pdb=" N TRP C 211 " --> pdb=" O GLU C 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 213 through 216 Processing helix chain 'C' and resid 242 through 255 Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 282 through 286 removed outlier: 4.030A pdb=" N ILE C 285 " --> pdb=" O PRO C 282 " (cutoff:3.500A) Processing helix chain 'C' and resid 295 through 310 Processing helix chain 'C' and resid 329 through 351 removed outlier: 3.598A pdb=" N LYS C 349 " --> pdb=" O LYS C 345 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP C 350 " --> pdb=" O ASN C 346 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N CYS C 351 " --> pdb=" O ASN C 347 " (cutoff:3.500A) Processing helix chain 'G' and resid 9 through 24 removed outlier: 3.587A pdb=" N ARG G 13 " --> pdb=" O ILE G 9 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASN G 24 " --> pdb=" O LYS G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 45 Processing helix chain 'G' and resid 46 through 48 No H-bonds generated for 'chain 'G' and resid 46 through 48' Processing helix chain 'S' and resid 28 through 32 removed outlier: 3.553A pdb=" N PHE S 32 " --> pdb=" O PHE S 29 " (cutoff:3.500A) Processing helix chain 'S' and resid 53 through 56 removed outlier: 3.926A pdb=" N GLY S 56 " --> pdb=" O SER S 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 53 through 56' Processing helix chain 'S' and resid 87 through 91 removed outlier: 3.814A pdb=" N THR S 91 " --> pdb=" O SER S 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 17 through 43 removed outlier: 3.766A pdb=" N LEU A 21 " --> pdb=" O VAL A 17 " (cutoff:3.500A) Processing helix chain 'A' and resid 50 through 66 Processing helix chain 'A' and resid 67 through 77 removed outlier: 3.660A pdb=" N ARG A 71 " --> pdb=" O CYS A 67 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N TYR A 75 " --> pdb=" O ARG A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 99 Processing helix chain 'A' and resid 101 through 118 Processing helix chain 'A' and resid 122 through 127 Processing helix chain 'A' and resid 128 through 152 removed outlier: 4.528A pdb=" N TYR A 149 " --> pdb=" O LEU A 145 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N LEU A 150 " --> pdb=" O GLY A 146 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU A 151 " --> pdb=" O THR A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 177 through 205 removed outlier: 3.893A pdb=" N PHE A 181 " --> pdb=" O HIS A 177 " (cutoff:3.500A) Proline residue: A 188 - end of helix Processing helix chain 'A' and resid 208 through 212 removed outlier: 3.968A pdb=" N ARG A 211 " --> pdb=" O GLN A 208 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN A 212 " --> pdb=" O LEU A 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 208 through 212' Processing helix chain 'A' and resid 213 through 245 removed outlier: 3.648A pdb=" N ALA A 226 " --> pdb=" O ILE A 222 " (cutoff:3.500A) Proline residue: A 235 - end of helix Processing helix chain 'A' and resid 246 through 250 Processing helix chain 'A' and resid 255 through 282 removed outlier: 6.852A pdb=" N HIS A 261 " --> pdb=" O HIS A 257 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ILE A 262 " --> pdb=" O GLY A 258 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N PHE A 266 " --> pdb=" O ILE A 262 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N THR A 267 " --> pdb=" O THR A 263 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER A 271 " --> pdb=" O THR A 267 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N MET A 272 " --> pdb=" O TYR A 268 " (cutoff:3.500A) Proline residue: A 275 - end of helix removed outlier: 4.022A pdb=" N PHE A 280 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER A 282 " --> pdb=" O TYR A 278 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 47 through 51 removed outlier: 3.750A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY B 330 " --> pdb=" O CYS B 317 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.784A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 102 through 105 removed outlier: 3.839A pdb=" N GLY B 115 " --> pdb=" O THR B 102 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.862A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.720A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.675A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.145A 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 277 removed outlier: 3.785A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA B 287 " --> pdb=" O ASN B 295 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VAL B 296 " --> pdb=" O ALA B 305 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 185 through 190 removed outlier: 6.643A pdb=" N LYS C 35 " --> pdb=" O ALA C 220 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N ILE C 222 " --> pdb=" O LYS C 35 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N LEU C 37 " --> pdb=" O ILE C 222 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N CYS C 224 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N ILE C 221 " --> pdb=" O ILE C 265 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N PHE C 267 " --> pdb=" O ILE C 221 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N PHE C 223 " --> pdb=" O PHE C 267 " (cutoff:3.500A) removed outlier: 7.603A pdb=" N ASN C 269 " --> pdb=" O PHE C 223 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N VAL C 225 " --> pdb=" O ASN C 269 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'S' and resid 3 through 7 Processing sheet with id=AB1, first strand: chain 'S' and resid 10 through 12 removed outlier: 5.802A pdb=" N GLY S 10 " --> pdb=" O THR S 118 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA S 49 " --> pdb=" O TRP S 36 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N ARG S 38 " --> pdb=" O TRP S 47 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N TRP S 47 " --> pdb=" O ARG S 38 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR S 50 " --> pdb=" O TYR S 59 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 10 through 12 removed outlier: 5.802A pdb=" N GLY S 10 " --> pdb=" O THR S 118 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 128 through 129 Processing sheet with id=AB4, first strand: chain 'S' and resid 182 through 183 removed outlier: 6.734A pdb=" N TRP S 164 " --> pdb=" O LEU S 176 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N TYR S 178 " --> pdb=" O LEU S 162 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N LEU S 162 " --> pdb=" O TYR S 178 " (cutoff:3.500A) 405 hydrogen bonds defined for protein. 1128 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.69 Time building geometry restraints manager: 2.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1418 1.32 - 1.44: 2445 1.44 - 1.57: 4844 1.57 - 1.69: 0 1.69 - 1.82: 87 Bond restraints: 8794 Sorted by residual: bond pdb=" C ILE A 169 " pdb=" O ILE A 169 " ideal model delta sigma weight residual 1.236 1.195 0.041 1.19e-02 7.06e+03 1.18e+01 bond pdb=" CA ASP A 73 " pdb=" C ASP A 73 " ideal model delta sigma weight residual 1.522 1.478 0.044 1.39e-02 5.18e+03 9.89e+00 bond pdb=" N ILE A 169 " pdb=" CA ILE A 169 " ideal model delta sigma weight residual 1.459 1.427 0.032 1.25e-02 6.40e+03 6.65e+00 bond pdb=" N TYR A 74 " pdb=" CA TYR A 74 " ideal model delta sigma weight residual 1.459 1.431 0.027 1.16e-02 7.43e+03 5.58e+00 bond pdb=" CA GLU A 171 " pdb=" C GLU A 171 " ideal model delta sigma weight residual 1.523 1.493 0.030 1.34e-02 5.57e+03 5.16e+00 ... (remaining 8789 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.46: 11691 2.46 - 4.93: 185 4.93 - 7.39: 42 7.39 - 9.86: 9 9.86 - 12.32: 2 Bond angle restraints: 11929 Sorted by residual: angle pdb=" N ASP A 85 " pdb=" CA ASP A 85 " pdb=" C ASP A 85 " ideal model delta sigma weight residual 111.28 121.01 -9.73 1.09e+00 8.42e-01 7.97e+01 angle pdb=" N ILE A 14 " pdb=" CA ILE A 14 " pdb=" C ILE A 14 " ideal model delta sigma weight residual 111.81 104.25 7.56 8.60e-01 1.35e+00 7.72e+01 angle pdb=" N ILE A 9 " pdb=" CA ILE A 9 " pdb=" C ILE A 9 " ideal model delta sigma weight residual 108.93 97.68 11.25 1.35e+00 5.49e-01 6.94e+01 angle pdb=" N MET A 180 " pdb=" CA MET A 180 " pdb=" C MET A 180 " ideal model delta sigma weight residual 111.14 102.59 8.55 1.08e+00 8.57e-01 6.26e+01 angle pdb=" C ILE A 14 " pdb=" CA ILE A 14 " pdb=" CB ILE A 14 " ideal model delta sigma weight residual 111.55 104.55 7.00 1.15e+00 7.56e-01 3.71e+01 ... (remaining 11924 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.20: 4406 17.20 - 34.40: 606 34.40 - 51.60: 162 51.60 - 68.81: 23 68.81 - 86.01: 14 Dihedral angle restraints: 5211 sinusoidal: 1964 harmonic: 3247 Sorted by residual: dihedral pdb=" CB CYS A 88 " pdb=" SG CYS A 88 " pdb=" SG CYS A 165 " pdb=" CB CYS A 165 " ideal model delta sinusoidal sigma weight residual -86.00 -161.82 75.82 1 1.00e+01 1.00e-02 7.25e+01 dihedral pdb=" CA LYS G 20 " pdb=" C LYS G 20 " pdb=" N MET G 21 " pdb=" CA MET G 21 " ideal model delta harmonic sigma weight residual 180.00 156.53 23.47 0 5.00e+00 4.00e-02 2.20e+01 dihedral pdb=" CA PHE C 323 " pdb=" C PHE C 323 " pdb=" N THR C 324 " pdb=" CA THR C 324 " ideal model delta harmonic sigma weight residual -180.00 -159.74 -20.26 0 5.00e+00 4.00e-02 1.64e+01 ... (remaining 5208 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.075: 1216 0.075 - 0.151: 126 0.151 - 0.226: 4 0.226 - 0.302: 4 0.302 - 0.377: 2 Chirality restraints: 1352 Sorted by residual: chirality pdb=" CA ILE A 14 " pdb=" N ILE A 14 " pdb=" C ILE A 14 " pdb=" CB ILE A 14 " both_signs ideal model delta sigma weight residual False 2.43 2.81 -0.38 2.00e-01 2.50e+01 3.55e+00 chirality pdb=" CA LEU B 55 " pdb=" N LEU B 55 " pdb=" C LEU B 55 " pdb=" CB LEU B 55 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.91e+00 chirality pdb=" CA SER A 172 " pdb=" N SER A 172 " pdb=" C SER A 172 " pdb=" CB SER A 172 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.60e+00 ... (remaining 1349 not shown) Planarity restraints: 1522 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE A 86 " 0.091 5.00e-02 4.00e+02 1.41e-01 3.20e+01 pdb=" N PRO A 87 " -0.245 5.00e-02 4.00e+02 pdb=" CA PRO A 87 " 0.073 5.00e-02 4.00e+02 pdb=" CD PRO A 87 " 0.081 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL S 135 " 0.061 5.00e-02 4.00e+02 9.13e-02 1.33e+01 pdb=" N PRO S 136 " -0.158 5.00e-02 4.00e+02 pdb=" CA PRO S 136 " 0.048 5.00e-02 4.00e+02 pdb=" CD PRO S 136 " 0.049 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR A 72 " -0.016 2.00e-02 2.50e+03 3.26e-02 1.06e+01 pdb=" C THR A 72 " 0.056 2.00e-02 2.50e+03 pdb=" O THR A 72 " -0.021 2.00e-02 2.50e+03 pdb=" N ASP A 73 " -0.019 2.00e-02 2.50e+03 ... (remaining 1519 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 299 2.68 - 3.24: 8591 3.24 - 3.79: 13471 3.79 - 4.35: 16964 4.35 - 4.90: 28499 Nonbonded interactions: 67824 Sorted by model distance: nonbonded pdb=" OG1 THR C 295 " pdb=" OE1 GLU C 298 " model vdw 2.128 3.040 nonbonded pdb=" OG SER B 74 " pdb=" OD1 ASP B 76 " model vdw 2.168 3.040 nonbonded pdb=" OG SER G 57 " pdb=" OE1 GLU G 58 " model vdw 2.179 3.040 nonbonded pdb=" OG SER B 331 " pdb=" OD1 ASP B 333 " model vdw 2.194 3.040 nonbonded pdb=" OG SER A 50 " pdb=" OD2 ASP A 112 " model vdw 2.223 3.040 ... (remaining 67819 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.890 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: 0.380 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 24.400 Find NCS groups from input model: 0.100 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: 0.010 Load rotamer database and sin/cos tables:3.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.030 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7675 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 : 0.004 0.044 8799 Z= 0.205 Angle : 0.794 12.321 11939 Z= 0.469 Chirality : 0.047 0.377 1352 Planarity : 0.006 0.141 1522 Dihedral : 17.033 86.008 3100 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 1.42 % Allowed : 30.20 % Favored : 68.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.26), residues: 1105 helix: 0.89 (0.28), residues: 377 sheet: -0.31 (0.33), residues: 271 loop : -1.09 (0.29), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP S 47 HIS 0.004 0.001 HIS A 261 PHE 0.010 0.001 PHE A 168 TYR 0.012 0.001 TYR A 268 ARG 0.011 0.001 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.17056 ( 399) hydrogen bonds : angle 7.34124 ( 1128) SS BOND : bond 0.00258 ( 5) SS BOND : angle 1.47478 ( 10) covalent geometry : bond 0.00369 ( 8794) covalent geometry : angle 0.79365 (11929) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 152 time to evaluate : 0.952 Fit side-chains revert: symmetry clash REVERT: B 188 MET cc_start: 0.8441 (mtp) cc_final: 0.8108 (mtp) REVERT: B 262 MET cc_start: 0.8668 (mmm) cc_final: 0.8409 (mmm) REVERT: C 243 MET cc_start: 0.9218 (tpp) cc_final: 0.8328 (mpp) REVERT: C 346 ASN cc_start: 0.8541 (m110) cc_final: 0.8162 (m110) REVERT: S 189 ASP cc_start: 0.8768 (t0) cc_final: 0.8511 (p0) REVERT: S 234 GLU cc_start: 0.8350 (pm20) cc_final: 0.7865 (pm20) outliers start: 13 outliers final: 7 residues processed: 159 average time/residue: 0.2177 time to fit residues: 46.7932 Evaluate side-chains 154 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 147 time to evaluate : 0.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 THR Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 71 ARG Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 165 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 92 optimal weight: 0.7980 chunk 82 optimal weight: 0.0010 chunk 45 optimal weight: 0.0270 chunk 28 optimal weight: 3.9990 chunk 55 optimal weight: 5.9990 chunk 44 optimal weight: 0.9990 chunk 85 optimal weight: 0.9990 chunk 33 optimal weight: 0.0980 chunk 51 optimal weight: 0.9980 chunk 63 optimal weight: 0.2980 chunk 98 optimal weight: 6.9990 overall best weight: 0.2444 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.102770 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3155 r_free = 0.3155 target = 0.073827 restraints weight = 18218.442| |-----------------------------------------------------------------------------| r_work (start): 0.3126 rms_B_bonded: 3.83 r_work: 0.2957 rms_B_bonded: 4.39 restraints_weight: 0.5000 r_work (final): 0.2957 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8020 moved from start: 0.1120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8799 Z= 0.121 Angle : 0.581 7.151 11939 Z= 0.307 Chirality : 0.042 0.140 1352 Planarity : 0.005 0.065 1522 Dihedral : 5.274 53.445 1224 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 3.72 % Allowed : 27.68 % Favored : 68.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.17 (0.26), residues: 1105 helix: 1.59 (0.28), residues: 367 sheet: -0.01 (0.33), residues: 274 loop : -1.00 (0.28), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP S 47 HIS 0.002 0.001 HIS A 80 PHE 0.022 0.001 PHE A 168 TYR 0.015 0.001 TYR S 178 ARG 0.006 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03878 ( 399) hydrogen bonds : angle 5.07611 ( 1128) SS BOND : bond 0.00198 ( 5) SS BOND : angle 0.63567 ( 10) covalent geometry : bond 0.00255 ( 8794) covalent geometry : angle 0.58118 (11929) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 166 time to evaluate : 1.493 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8467 (OUTLIER) cc_final: 0.8215 (mp0) REVERT: B 138 GLU cc_start: 0.8689 (mt-10) cc_final: 0.8446 (mm-30) REVERT: B 217 MET cc_start: 0.7588 (ppp) cc_final: 0.7299 (ppp) REVERT: B 254 ASP cc_start: 0.8715 (t70) cc_final: 0.8325 (t0) REVERT: B 262 MET cc_start: 0.8919 (mmm) cc_final: 0.8621 (mmm) REVERT: C 20 ASP cc_start: 0.8522 (OUTLIER) cc_final: 0.8299 (m-30) REVERT: C 53 MET cc_start: 0.4254 (OUTLIER) cc_final: 0.3866 (ttt) REVERT: C 243 MET cc_start: 0.9336 (tpp) cc_final: 0.8855 (mpp) REVERT: C 280 LYS cc_start: 0.9284 (tppt) cc_final: 0.8994 (tmmt) REVERT: C 346 ASN cc_start: 0.8782 (m110) cc_final: 0.8349 (m110) REVERT: G 46 LYS cc_start: 0.9583 (tppt) cc_final: 0.9158 (tppp) REVERT: G 48 ASP cc_start: 0.8600 (t0) cc_final: 0.7539 (t0) REVERT: S 73 ASP cc_start: 0.8227 (t0) cc_final: 0.7795 (t0) REVERT: S 115 THR cc_start: 0.9288 (OUTLIER) cc_final: 0.8996 (p) REVERT: S 180 MET cc_start: 0.9129 (OUTLIER) cc_final: 0.8850 (ptm) REVERT: S 189 ASP cc_start: 0.8935 (t70) cc_final: 0.8690 (p0) REVERT: S 232 LYS cc_start: 0.9100 (tmtt) cc_final: 0.8520 (tmtt) REVERT: S 234 GLU cc_start: 0.8384 (pm20) cc_final: 0.7621 (pm20) REVERT: A 208 GLN cc_start: 0.8923 (mm-40) cc_final: 0.8405 (tp-100) REVERT: A 233 TYR cc_start: 0.6871 (m-80) cc_final: 0.6457 (m-80) outliers start: 34 outliers final: 17 residues processed: 191 average time/residue: 0.2390 time to fit residues: 63.1000 Evaluate side-chains 174 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 152 time to evaluate : 1.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 20 ASP Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain C residue 354 PHE Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 185 SER Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 165 CYS Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 13 optimal weight: 5.9990 chunk 80 optimal weight: 4.9990 chunk 37 optimal weight: 8.9990 chunk 10 optimal weight: 3.9990 chunk 89 optimal weight: 0.7980 chunk 23 optimal weight: 2.9990 chunk 79 optimal weight: 4.9990 chunk 64 optimal weight: 2.9990 chunk 4 optimal weight: 0.9980 chunk 103 optimal weight: 0.9980 chunk 105 optimal weight: 3.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 244 HIS C 331 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.102343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.072435 restraints weight = 19025.854| |-----------------------------------------------------------------------------| r_work (start): 0.3175 rms_B_bonded: 3.89 r_work: 0.3006 rms_B_bonded: 4.37 restraints_weight: 0.5000 r_work (final): 0.3006 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.1291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 8799 Z= 0.190 Angle : 0.582 7.018 11939 Z= 0.309 Chirality : 0.042 0.142 1352 Planarity : 0.004 0.054 1522 Dihedral : 4.844 55.203 1215 Min Nonbonded Distance : 2.510 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.98 % Favored : 95.02 % Rotamer: Outliers : 5.58 % Allowed : 25.82 % Favored : 68.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.25 (0.26), residues: 1105 helix: 1.79 (0.28), residues: 368 sheet: -0.02 (0.33), residues: 267 loop : -1.02 (0.28), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP S 47 HIS 0.005 0.001 HIS B 142 PHE 0.026 0.001 PHE A 168 TYR 0.015 0.001 TYR S 178 ARG 0.005 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03884 ( 399) hydrogen bonds : angle 4.80082 ( 1128) SS BOND : bond 0.00235 ( 5) SS BOND : angle 0.64049 ( 10) covalent geometry : bond 0.00436 ( 8794) covalent geometry : angle 0.58214 (11929) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 152 time to evaluate : 0.969 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8390 (OUTLIER) cc_final: 0.8141 (mp0) REVERT: B 59 TYR cc_start: 0.8811 (m-80) cc_final: 0.8463 (m-80) REVERT: B 217 MET cc_start: 0.7778 (ppp) cc_final: 0.7528 (ppp) REVERT: B 254 ASP cc_start: 0.8882 (t70) cc_final: 0.8563 (t0) REVERT: B 262 MET cc_start: 0.9113 (mmm) cc_final: 0.8825 (mmm) REVERT: C 20 ASP cc_start: 0.8718 (OUTLIER) cc_final: 0.8515 (m-30) REVERT: C 53 MET cc_start: 0.4605 (OUTLIER) cc_final: 0.4196 (ttt) REVERT: C 243 MET cc_start: 0.9397 (tpp) cc_final: 0.8810 (mpp) REVERT: C 298 GLU cc_start: 0.9036 (mp0) cc_final: 0.8580 (mp0) REVERT: C 346 ASN cc_start: 0.8962 (m110) cc_final: 0.8533 (m110) REVERT: G 48 ASP cc_start: 0.8658 (t0) cc_final: 0.7677 (t0) REVERT: S 73 ASP cc_start: 0.8444 (t0) cc_final: 0.8051 (t0) REVERT: S 115 THR cc_start: 0.9312 (OUTLIER) cc_final: 0.9057 (p) REVERT: S 189 ASP cc_start: 0.8885 (t70) cc_final: 0.8674 (p0) REVERT: S 210 GLU cc_start: 0.7878 (tp30) cc_final: 0.7673 (tp30) REVERT: S 222 GLU cc_start: 0.8655 (pm20) cc_final: 0.8287 (pm20) REVERT: S 232 LYS cc_start: 0.9163 (tmtt) cc_final: 0.8425 (tmtt) REVERT: S 234 GLU cc_start: 0.8259 (pm20) cc_final: 0.7273 (pm20) outliers start: 51 outliers final: 34 residues processed: 186 average time/residue: 0.2104 time to fit residues: 54.3544 Evaluate side-chains 184 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 146 time to evaluate : 1.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 233 CYS Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 20 ASP Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 122 HIS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 193 LEU Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 108 optimal weight: 0.8980 chunk 48 optimal weight: 10.0000 chunk 90 optimal weight: 0.5980 chunk 47 optimal weight: 0.7980 chunk 54 optimal weight: 0.0570 chunk 65 optimal weight: 2.9990 chunk 29 optimal weight: 0.9990 chunk 43 optimal weight: 2.9990 chunk 76 optimal weight: 0.9980 chunk 27 optimal weight: 3.9990 chunk 30 optimal weight: 4.9990 overall best weight: 0.6698 ------------------------------------------------------------------------------- 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 = 0.3604 r_free = 0.3604 target = 0.102188 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3111 r_free = 0.3111 target = 0.071735 restraints weight = 18594.247| |-----------------------------------------------------------------------------| r_work (start): 0.3093 rms_B_bonded: 3.97 r_work: 0.2921 rms_B_bonded: 4.52 restraints_weight: 0.5000 r_work (final): 0.2921 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.1547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 8799 Z= 0.119 Angle : 0.551 6.743 11939 Z= 0.289 Chirality : 0.041 0.152 1352 Planarity : 0.004 0.055 1522 Dihedral : 4.376 49.610 1214 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 4.81 % Allowed : 27.02 % Favored : 68.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.33 (0.26), residues: 1105 helix: 1.72 (0.28), residues: 373 sheet: 0.11 (0.32), residues: 268 loop : -0.94 (0.28), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP S 47 HIS 0.002 0.000 HIS A 261 PHE 0.018 0.001 PHE A 168 TYR 0.015 0.001 TYR S 178 ARG 0.007 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03376 ( 399) hydrogen bonds : angle 4.51843 ( 1128) SS BOND : bond 0.00956 ( 5) SS BOND : angle 0.71655 ( 10) covalent geometry : bond 0.00262 ( 8794) covalent geometry : angle 0.55044 (11929) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 167 time to evaluate : 1.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8483 (OUTLIER) cc_final: 0.8255 (mp0) REVERT: B 12 GLU cc_start: 0.9357 (tp30) cc_final: 0.9000 (tp30) REVERT: B 16 ASN cc_start: 0.9063 (p0) cc_final: 0.8772 (p0) REVERT: B 59 TYR cc_start: 0.8570 (m-80) cc_final: 0.8186 (m-80) REVERT: B 217 MET cc_start: 0.7593 (ppp) cc_final: 0.7281 (ppp) REVERT: B 254 ASP cc_start: 0.8735 (t70) cc_final: 0.8388 (t0) REVERT: B 312 ASP cc_start: 0.9125 (t0) cc_final: 0.8714 (t0) REVERT: C 20 ASP cc_start: 0.8531 (OUTLIER) cc_final: 0.8330 (m-30) REVERT: C 53 MET cc_start: 0.4463 (OUTLIER) cc_final: 0.4003 (ttt) REVERT: C 243 MET cc_start: 0.9329 (tpp) cc_final: 0.8740 (mpp) REVERT: C 280 LYS cc_start: 0.9179 (tppt) cc_final: 0.8934 (tmmt) REVERT: C 298 GLU cc_start: 0.9143 (mp0) cc_final: 0.8790 (mp0) REVERT: C 346 ASN cc_start: 0.8838 (m110) cc_final: 0.8378 (m110) REVERT: G 48 ASP cc_start: 0.8626 (t0) cc_final: 0.7528 (t0) REVERT: S 73 ASP cc_start: 0.8335 (t0) cc_final: 0.7930 (t0) REVERT: S 115 THR cc_start: 0.9257 (OUTLIER) cc_final: 0.8987 (p) REVERT: S 180 MET cc_start: 0.9211 (OUTLIER) cc_final: 0.8944 (ptm) REVERT: S 222 GLU cc_start: 0.8729 (pm20) cc_final: 0.8326 (pm20) REVERT: S 232 LYS cc_start: 0.9059 (tmtt) cc_final: 0.8362 (tmtt) REVERT: S 234 GLU cc_start: 0.8307 (pm20) cc_final: 0.7223 (pm20) REVERT: A 180 MET cc_start: 0.7356 (tmm) cc_final: 0.6854 (tmm) outliers start: 44 outliers final: 29 residues processed: 196 average time/residue: 0.2084 time to fit residues: 56.3581 Evaluate side-chains 190 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 156 time to evaluate : 1.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 20 ASP Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain C residue 354 PHE Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 122 HIS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 145 LEU Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 82 optimal weight: 10.0000 chunk 1 optimal weight: 1.9990 chunk 20 optimal weight: 3.9990 chunk 17 optimal weight: 5.9990 chunk 68 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 23 optimal weight: 1.9990 chunk 25 optimal weight: 0.0370 chunk 33 optimal weight: 4.9990 chunk 27 optimal weight: 0.9990 chunk 98 optimal weight: 4.9990 overall best weight: 1.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.100142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.070017 restraints weight = 18672.352| |-----------------------------------------------------------------------------| r_work (start): 0.3054 rms_B_bonded: 3.92 r_work: 0.2880 rms_B_bonded: 4.47 restraints_weight: 0.5000 r_work (final): 0.2880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.1596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 8799 Z= 0.179 Angle : 0.575 6.070 11939 Z= 0.304 Chirality : 0.042 0.140 1352 Planarity : 0.004 0.053 1522 Dihedral : 4.451 49.946 1214 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 5.91 % Allowed : 26.81 % Favored : 67.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.34 (0.26), residues: 1105 helix: 1.85 (0.28), residues: 368 sheet: 0.09 (0.33), residues: 268 loop : -0.99 (0.28), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP S 47 HIS 0.004 0.001 HIS A 261 PHE 0.015 0.001 PHE A 55 TYR 0.015 0.001 TYR S 178 ARG 0.008 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03570 ( 399) hydrogen bonds : angle 4.56449 ( 1128) SS BOND : bond 0.00286 ( 5) SS BOND : angle 0.77597 ( 10) covalent geometry : bond 0.00412 ( 8794) covalent geometry : angle 0.57489 (11929) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 155 time to evaluate : 0.867 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.8205 (mp0) REVERT: B 12 GLU cc_start: 0.9379 (tp30) cc_final: 0.9016 (tp30) REVERT: B 16 ASN cc_start: 0.9114 (p0) cc_final: 0.8813 (p0) REVERT: B 59 TYR cc_start: 0.8805 (m-80) cc_final: 0.8325 (m-80) REVERT: B 217 MET cc_start: 0.7560 (ppp) cc_final: 0.7269 (ppp) REVERT: B 254 ASP cc_start: 0.8750 (t70) cc_final: 0.8402 (t0) REVERT: B 262 MET cc_start: 0.9056 (mmm) cc_final: 0.8696 (mmm) REVERT: B 273 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8506 (mp) REVERT: B 312 ASP cc_start: 0.9138 (t0) cc_final: 0.8746 (t0) REVERT: C 25 GLU cc_start: 0.8569 (tm-30) cc_final: 0.8353 (tm-30) REVERT: C 53 MET cc_start: 0.4410 (OUTLIER) cc_final: 0.3871 (ttp) REVERT: C 243 MET cc_start: 0.9348 (tpp) cc_final: 0.8758 (mpp) REVERT: C 294 ASN cc_start: 0.8074 (t0) cc_final: 0.7866 (t0) REVERT: C 346 ASN cc_start: 0.8858 (m110) cc_final: 0.8391 (m110) REVERT: G 21 MET cc_start: 0.9009 (mmp) cc_final: 0.8808 (mmp) REVERT: G 46 LYS cc_start: 0.9466 (tppp) cc_final: 0.9039 (tppp) REVERT: G 47 GLU cc_start: 0.9188 (mt-10) cc_final: 0.8847 (mp0) REVERT: G 48 ASP cc_start: 0.8576 (t0) cc_final: 0.7717 (t0) REVERT: S 73 ASP cc_start: 0.8350 (t0) cc_final: 0.7918 (t0) REVERT: S 115 THR cc_start: 0.9256 (OUTLIER) cc_final: 0.8997 (p) REVERT: S 189 ASP cc_start: 0.8928 (t0) cc_final: 0.8681 (p0) REVERT: S 222 GLU cc_start: 0.8795 (pm20) cc_final: 0.8326 (pm20) REVERT: S 232 LYS cc_start: 0.9044 (tmtt) cc_final: 0.8248 (tmtt) REVERT: S 234 GLU cc_start: 0.8317 (pm20) cc_final: 0.7118 (pm20) REVERT: A 180 MET cc_start: 0.7353 (tmm) cc_final: 0.6873 (tmm) outliers start: 54 outliers final: 42 residues processed: 191 average time/residue: 0.1948 time to fit residues: 51.6700 Evaluate side-chains 200 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 154 time to evaluate : 0.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain C residue 325 CYS Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 LEU Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 122 HIS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 93 optimal weight: 1.9990 chunk 68 optimal weight: 0.6980 chunk 18 optimal weight: 0.8980 chunk 25 optimal weight: 0.9990 chunk 96 optimal weight: 0.9990 chunk 85 optimal weight: 8.9990 chunk 101 optimal weight: 2.9990 chunk 36 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 chunk 31 optimal weight: 0.8980 chunk 81 optimal weight: 1.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- 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 = 0.3600 r_free = 0.3600 target = 0.101709 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3111 r_free = 0.3111 target = 0.071546 restraints weight = 18524.643| |-----------------------------------------------------------------------------| r_work (start): 0.3082 rms_B_bonded: 3.93 r_work: 0.2916 rms_B_bonded: 4.45 restraints_weight: 0.5000 r_work (final): 0.2916 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 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 : 0.003 0.038 8799 Z= 0.129 Angle : 0.558 6.689 11939 Z= 0.292 Chirality : 0.041 0.138 1352 Planarity : 0.004 0.052 1522 Dihedral : 4.331 48.032 1214 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 5.47 % Allowed : 27.57 % Favored : 66.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.26), residues: 1105 helix: 1.89 (0.28), residues: 364 sheet: 0.17 (0.33), residues: 268 loop : -0.99 (0.28), residues: 473 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP S 47 HIS 0.002 0.001 HIS C 188 PHE 0.011 0.001 PHE A 168 TYR 0.014 0.001 TYR S 178 ARG 0.008 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03320 ( 399) hydrogen bonds : angle 4.43333 ( 1128) SS BOND : bond 0.00249 ( 5) SS BOND : angle 0.63798 ( 10) covalent geometry : bond 0.00294 ( 8794) covalent geometry : angle 0.55835 (11929) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 161 time to evaluate : 1.671 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.8238 (mp0) REVERT: B 12 GLU cc_start: 0.9397 (tp30) cc_final: 0.9024 (tp30) REVERT: B 16 ASN cc_start: 0.9109 (p0) cc_final: 0.8794 (p0) REVERT: B 59 TYR cc_start: 0.8659 (m-80) cc_final: 0.8226 (m-80) REVERT: B 217 MET cc_start: 0.7554 (ppp) cc_final: 0.7242 (ppp) REVERT: B 254 ASP cc_start: 0.8716 (t70) cc_final: 0.8393 (t0) REVERT: B 312 ASP cc_start: 0.9095 (t0) cc_final: 0.8706 (t0) REVERT: C 25 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8359 (tm-30) REVERT: C 53 MET cc_start: 0.4512 (OUTLIER) cc_final: 0.3981 (ttt) REVERT: C 243 MET cc_start: 0.9346 (tpp) cc_final: 0.9044 (tpp) REVERT: C 280 LYS cc_start: 0.9111 (tppt) cc_final: 0.8871 (tmmt) REVERT: C 298 GLU cc_start: 0.9131 (mp0) cc_final: 0.8865 (mp0) REVERT: C 346 ASN cc_start: 0.8860 (m110) cc_final: 0.8371 (m110) REVERT: G 21 MET cc_start: 0.9051 (mmp) cc_final: 0.8808 (mmp) REVERT: G 46 LYS cc_start: 0.9475 (tppp) cc_final: 0.9053 (tppp) REVERT: G 47 GLU cc_start: 0.9186 (mt-10) cc_final: 0.8830 (mp0) REVERT: G 48 ASP cc_start: 0.8579 (t0) cc_final: 0.7601 (t0) REVERT: S 43 LYS cc_start: 0.9306 (mmtm) cc_final: 0.9090 (mmtm) REVERT: S 73 ASP cc_start: 0.8327 (t0) cc_final: 0.7918 (t0) REVERT: S 115 THR cc_start: 0.9250 (OUTLIER) cc_final: 0.9006 (p) REVERT: S 168 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.8406 (mtt90) REVERT: S 180 MET cc_start: 0.9227 (OUTLIER) cc_final: 0.8971 (ptm) REVERT: S 210 GLU cc_start: 0.8190 (tp30) cc_final: 0.7212 (tp30) REVERT: S 222 GLU cc_start: 0.8808 (pm20) cc_final: 0.8307 (pm20) REVERT: S 232 LYS cc_start: 0.9017 (tmtt) cc_final: 0.8181 (tmtt) REVERT: S 234 GLU cc_start: 0.8311 (pm20) cc_final: 0.7047 (pm20) REVERT: A 180 MET cc_start: 0.7344 (tmm) cc_final: 0.6882 (tmm) outliers start: 50 outliers final: 39 residues processed: 193 average time/residue: 0.2564 time to fit residues: 67.7433 Evaluate side-chains 201 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 157 time to evaluate : 1.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain C residue 325 CYS Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 168 ARG Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 122 HIS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 193 LEU Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 24 optimal weight: 4.9990 chunk 83 optimal weight: 4.9990 chunk 21 optimal weight: 6.9990 chunk 103 optimal weight: 0.8980 chunk 49 optimal weight: 0.6980 chunk 91 optimal weight: 0.8980 chunk 5 optimal weight: 3.9990 chunk 7 optimal weight: 0.7980 chunk 27 optimal weight: 3.9990 chunk 52 optimal weight: 0.9990 chunk 82 optimal weight: 0.0020 overall best weight: 0.6588 ------------------------------------------------------------------------------- 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 = 0.3602 r_free = 0.3602 target = 0.101813 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.072723 restraints weight = 18480.099| |-----------------------------------------------------------------------------| r_work (start): 0.3107 rms_B_bonded: 3.86 r_work: 0.2937 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.2937 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.1842 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8799 Z= 0.119 Angle : 0.569 6.118 11939 Z= 0.297 Chirality : 0.041 0.143 1352 Planarity : 0.004 0.052 1522 Dihedral : 4.224 45.334 1214 Min Nonbonded Distance : 2.473 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 5.58 % Allowed : 27.68 % Favored : 66.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.26), residues: 1105 helix: 1.92 (0.28), residues: 359 sheet: 0.13 (0.32), residues: 271 loop : -0.94 (0.28), residues: 475 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP S 47 HIS 0.006 0.001 HIS A 155 PHE 0.011 0.001 PHE A 168 TYR 0.014 0.001 TYR S 178 ARG 0.008 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03175 ( 399) hydrogen bonds : angle 4.34870 ( 1128) SS BOND : bond 0.00250 ( 5) SS BOND : angle 0.64252 ( 10) covalent geometry : bond 0.00270 ( 8794) covalent geometry : angle 0.56852 (11929) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 165 time to evaluate : 0.937 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8477 (OUTLIER) cc_final: 0.8244 (mp0) REVERT: B 12 GLU cc_start: 0.9403 (tp30) cc_final: 0.8981 (tp30) REVERT: B 16 ASN cc_start: 0.9117 (p0) cc_final: 0.8740 (p0) REVERT: B 59 TYR cc_start: 0.8641 (m-80) cc_final: 0.8257 (m-80) REVERT: B 217 MET cc_start: 0.7575 (ppp) cc_final: 0.7273 (ppp) REVERT: B 254 ASP cc_start: 0.8732 (t70) cc_final: 0.8406 (t0) REVERT: B 262 MET cc_start: 0.9004 (mmm) cc_final: 0.8763 (mmm) REVERT: B 312 ASP cc_start: 0.9092 (t0) cc_final: 0.8683 (t0) REVERT: C 53 MET cc_start: 0.4544 (OUTLIER) cc_final: 0.3985 (ttt) REVERT: C 243 MET cc_start: 0.9334 (tpp) cc_final: 0.9038 (tpp) REVERT: C 280 LYS cc_start: 0.9142 (tppt) cc_final: 0.8931 (tmmt) REVERT: C 298 GLU cc_start: 0.9136 (mp0) cc_final: 0.8893 (mp0) REVERT: C 346 ASN cc_start: 0.8861 (m110) cc_final: 0.8340 (m110) REVERT: G 46 LYS cc_start: 0.9470 (tppp) cc_final: 0.9046 (tppp) REVERT: G 47 GLU cc_start: 0.9186 (mt-10) cc_final: 0.8806 (mp0) REVERT: G 48 ASP cc_start: 0.8612 (t0) cc_final: 0.7675 (t0) REVERT: S 43 LYS cc_start: 0.9322 (mmtm) cc_final: 0.9116 (mmtm) REVERT: S 73 ASP cc_start: 0.8349 (t0) cc_final: 0.7949 (t0) REVERT: S 115 THR cc_start: 0.9244 (OUTLIER) cc_final: 0.9018 (p) REVERT: S 168 ARG cc_start: 0.8962 (OUTLIER) cc_final: 0.8404 (mtt90) REVERT: S 180 MET cc_start: 0.9201 (OUTLIER) cc_final: 0.8948 (ptm) REVERT: S 189 ASP cc_start: 0.8910 (t0) cc_final: 0.8673 (p0) REVERT: S 210 GLU cc_start: 0.8203 (tp30) cc_final: 0.7322 (tp30) REVERT: S 211 ASP cc_start: 0.7942 (m-30) cc_final: 0.7544 (m-30) REVERT: S 222 GLU cc_start: 0.8813 (pm20) cc_final: 0.8334 (pm20) REVERT: S 234 GLU cc_start: 0.8306 (pm20) cc_final: 0.7918 (pm20) REVERT: A 65 MET cc_start: 0.8018 (tpt) cc_final: 0.7781 (tpt) REVERT: A 180 MET cc_start: 0.7318 (tmm) cc_final: 0.6872 (tmm) outliers start: 51 outliers final: 39 residues processed: 195 average time/residue: 0.2066 time to fit residues: 55.3693 Evaluate side-chains 199 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 155 time to evaluate : 1.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 100 ILE Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 168 ARG Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 122 HIS Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 55 optimal weight: 6.9990 chunk 57 optimal weight: 2.9990 chunk 11 optimal weight: 2.9990 chunk 75 optimal weight: 0.6980 chunk 45 optimal weight: 0.9990 chunk 33 optimal weight: 4.9990 chunk 63 optimal weight: 0.5980 chunk 48 optimal weight: 9.9990 chunk 64 optimal weight: 0.0970 chunk 24 optimal weight: 2.9990 chunk 6 optimal weight: 4.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- 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 = 0.3600 r_free = 0.3600 target = 0.101756 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3112 r_free = 0.3112 target = 0.071634 restraints weight = 18888.497| |-----------------------------------------------------------------------------| r_work (start): 0.3084 rms_B_bonded: 3.97 r_work: 0.2915 rms_B_bonded: 4.48 restraints_weight: 0.5000 r_work (final): 0.2915 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.1914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8799 Z= 0.143 Angle : 0.600 8.075 11939 Z= 0.313 Chirality : 0.042 0.150 1352 Planarity : 0.004 0.052 1522 Dihedral : 4.259 44.645 1214 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 5.47 % Allowed : 28.12 % Favored : 66.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.45 (0.26), residues: 1105 helix: 2.04 (0.28), residues: 353 sheet: 0.17 (0.33), residues: 265 loop : -0.93 (0.28), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP S 47 HIS 0.002 0.001 HIS A 261 PHE 0.010 0.001 PHE A 168 TYR 0.014 0.001 TYR S 178 ARG 0.009 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03281 ( 399) hydrogen bonds : angle 4.33835 ( 1128) SS BOND : bond 0.00237 ( 5) SS BOND : angle 0.62964 ( 10) covalent geometry : bond 0.00330 ( 8794) covalent geometry : angle 0.60045 (11929) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 156 time to evaluate : 1.026 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.8268 (mp0) REVERT: B 12 GLU cc_start: 0.9404 (tp30) cc_final: 0.9002 (tp30) REVERT: B 16 ASN cc_start: 0.9109 (p0) cc_final: 0.8759 (p0) REVERT: B 59 TYR cc_start: 0.8745 (m-80) cc_final: 0.8302 (m-80) REVERT: B 217 MET cc_start: 0.7545 (ppp) cc_final: 0.7240 (ppp) REVERT: B 254 ASP cc_start: 0.8769 (t70) cc_final: 0.8429 (t0) REVERT: B 262 MET cc_start: 0.9065 (mmm) cc_final: 0.8694 (mmm) REVERT: B 273 ILE cc_start: 0.8741 (OUTLIER) cc_final: 0.8503 (mp) REVERT: B 312 ASP cc_start: 0.9103 (t0) cc_final: 0.8692 (t0) REVERT: C 53 MET cc_start: 0.4672 (OUTLIER) cc_final: 0.4043 (ttt) REVERT: C 243 MET cc_start: 0.9356 (tpp) cc_final: 0.9043 (tpp) REVERT: C 280 LYS cc_start: 0.9157 (tppt) cc_final: 0.8934 (tmmt) REVERT: C 298 GLU cc_start: 0.9136 (mp0) cc_final: 0.8879 (mp0) REVERT: C 346 ASN cc_start: 0.8878 (m110) cc_final: 0.8612 (m110) REVERT: G 46 LYS cc_start: 0.9474 (tppp) cc_final: 0.9085 (tppp) REVERT: G 47 GLU cc_start: 0.9204 (mt-10) cc_final: 0.8820 (mp0) REVERT: S 43 LYS cc_start: 0.9318 (mmtm) cc_final: 0.9012 (mmtp) REVERT: S 59 TYR cc_start: 0.8323 (m-10) cc_final: 0.8046 (m-10) REVERT: S 73 ASP cc_start: 0.8346 (t0) cc_final: 0.7947 (t0) REVERT: S 115 THR cc_start: 0.9254 (OUTLIER) cc_final: 0.9029 (p) REVERT: S 180 MET cc_start: 0.9207 (OUTLIER) cc_final: 0.8954 (ptm) REVERT: S 189 ASP cc_start: 0.8891 (t0) cc_final: 0.8677 (p0) REVERT: S 222 GLU cc_start: 0.8793 (pm20) cc_final: 0.8265 (pm20) REVERT: S 234 GLU cc_start: 0.8305 (pm20) cc_final: 0.7908 (pm20) REVERT: A 180 MET cc_start: 0.7332 (tmm) cc_final: 0.6896 (tmm) outliers start: 50 outliers final: 42 residues processed: 188 average time/residue: 0.2017 time to fit residues: 52.5615 Evaluate side-chains 201 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 154 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain C residue 325 CYS Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 100 ILE Chi-restraints excluded: chain S residue 115 THR Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 193 LEU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 94 optimal weight: 0.9990 chunk 45 optimal weight: 0.7980 chunk 89 optimal weight: 8.9990 chunk 88 optimal weight: 0.8980 chunk 19 optimal weight: 0.1980 chunk 98 optimal weight: 5.9990 chunk 87 optimal weight: 0.8980 chunk 32 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 chunk 67 optimal weight: 7.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- 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 = 0.3708 r_free = 0.3708 target = 0.104882 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.075212 restraints weight = 18772.447| |-----------------------------------------------------------------------------| r_work (start): 0.3231 rms_B_bonded: 3.88 r_work: 0.3062 rms_B_bonded: 4.38 restraints_weight: 0.5000 r_work (final): 0.3062 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.1971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8799 Z= 0.126 Angle : 0.599 7.671 11939 Z= 0.311 Chirality : 0.041 0.141 1352 Planarity : 0.004 0.051 1522 Dihedral : 4.174 42.756 1214 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 5.14 % Allowed : 28.56 % Favored : 66.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: 0.47 (0.26), residues: 1105 helix: 1.98 (0.28), residues: 353 sheet: 0.22 (0.33), residues: 271 loop : -0.89 (0.28), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP S 47 HIS 0.002 0.000 HIS C 188 PHE 0.009 0.001 PHE A 168 TYR 0.014 0.001 TYR S 178 ARG 0.009 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03146 ( 399) hydrogen bonds : angle 4.29816 ( 1128) SS BOND : bond 0.00233 ( 5) SS BOND : angle 0.58506 ( 10) covalent geometry : bond 0.00287 ( 8794) covalent geometry : angle 0.59860 (11929) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 159 time to evaluate : 1.069 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.8186 (mp0) REVERT: B 59 TYR cc_start: 0.8699 (m-80) cc_final: 0.8358 (m-80) REVERT: B 217 MET cc_start: 0.7672 (ppp) cc_final: 0.7386 (ppp) REVERT: B 254 ASP cc_start: 0.8851 (t70) cc_final: 0.8566 (t0) REVERT: B 262 MET cc_start: 0.9101 (mmm) cc_final: 0.8825 (mmm) REVERT: B 312 ASP cc_start: 0.8963 (t0) cc_final: 0.8556 (t0) REVERT: C 53 MET cc_start: 0.4936 (OUTLIER) cc_final: 0.4257 (ttt) REVERT: C 280 LYS cc_start: 0.9132 (tppt) cc_final: 0.8921 (tmmt) REVERT: C 298 GLU cc_start: 0.9135 (mp0) cc_final: 0.8910 (mp0) REVERT: C 346 ASN cc_start: 0.8971 (m110) cc_final: 0.8699 (m110) REVERT: G 17 GLU cc_start: 0.9277 (tp30) cc_final: 0.9039 (tp30) REVERT: G 20 LYS cc_start: 0.9402 (pttm) cc_final: 0.9147 (pptt) REVERT: G 47 GLU cc_start: 0.9190 (mt-10) cc_final: 0.8843 (mp0) REVERT: S 43 LYS cc_start: 0.9399 (mmtm) cc_final: 0.9107 (mmtp) REVERT: S 59 TYR cc_start: 0.8363 (m-10) cc_final: 0.8158 (m-10) REVERT: S 73 ASP cc_start: 0.8472 (t0) cc_final: 0.8136 (t0) REVERT: S 168 ARG cc_start: 0.9023 (OUTLIER) cc_final: 0.8489 (mtt90) REVERT: S 180 MET cc_start: 0.9221 (OUTLIER) cc_final: 0.8992 (ptm) REVERT: S 210 GLU cc_start: 0.8164 (tp30) cc_final: 0.7269 (tp30) REVERT: S 222 GLU cc_start: 0.8726 (pm20) cc_final: 0.8263 (pm20) REVERT: S 234 GLU cc_start: 0.8248 (pm20) cc_final: 0.7926 (pm20) REVERT: A 61 ASP cc_start: 0.8271 (m-30) cc_final: 0.7924 (t0) REVERT: A 180 MET cc_start: 0.7444 (tmm) cc_final: 0.7002 (tmm) REVERT: A 268 TYR cc_start: 0.8390 (m-80) cc_final: 0.8003 (m-80) outliers start: 47 outliers final: 39 residues processed: 190 average time/residue: 0.2076 time to fit residues: 54.4695 Evaluate side-chains 195 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 152 time to evaluate : 0.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 168 ARG Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 57 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 11 optimal weight: 2.9990 chunk 35 optimal weight: 4.9990 chunk 89 optimal weight: 9.9990 chunk 60 optimal weight: 4.9990 chunk 64 optimal weight: 0.8980 chunk 44 optimal weight: 3.9990 chunk 100 optimal weight: 0.9980 chunk 65 optimal weight: 4.9990 chunk 87 optimal weight: 0.9980 overall best weight: 1.3784 ------------------------------------------------------------------------------- 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 = 0.3686 r_free = 0.3686 target = 0.103488 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3204 r_free = 0.3204 target = 0.073878 restraints weight = 18961.973| |-----------------------------------------------------------------------------| r_work (start): 0.3203 rms_B_bonded: 3.88 r_work: 0.3033 rms_B_bonded: 4.39 restraints_weight: 0.5000 r_work (final): 0.3033 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.1995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8799 Z= 0.166 Angle : 0.634 10.750 11939 Z= 0.327 Chirality : 0.042 0.139 1352 Planarity : 0.004 0.050 1522 Dihedral : 4.260 43.844 1214 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.89 % Favored : 95.11 % Rotamer: Outliers : 5.03 % Allowed : 29.43 % Favored : 65.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.26), residues: 1105 helix: 1.96 (0.29), residues: 353 sheet: 0.16 (0.33), residues: 270 loop : -0.91 (0.28), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP S 47 HIS 0.003 0.001 HIS A 261 PHE 0.010 0.001 PHE A 181 TYR 0.014 0.001 TYR S 178 ARG 0.009 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03406 ( 399) hydrogen bonds : angle 4.41333 ( 1128) SS BOND : bond 0.00249 ( 5) SS BOND : angle 0.60330 ( 10) covalent geometry : bond 0.00383 ( 8794) covalent geometry : angle 0.63408 (11929) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 152 time to evaluate : 0.927 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 10 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.8161 (mp0) REVERT: B 59 TYR cc_start: 0.8834 (m-80) cc_final: 0.8425 (m-80) REVERT: B 217 MET cc_start: 0.7687 (ppp) cc_final: 0.7394 (ppp) REVERT: B 254 ASP cc_start: 0.8868 (t70) cc_final: 0.8566 (t0) REVERT: B 262 MET cc_start: 0.9106 (mmm) cc_final: 0.8725 (mmm) REVERT: B 273 ILE cc_start: 0.8806 (OUTLIER) cc_final: 0.8561 (mp) REVERT: B 312 ASP cc_start: 0.8995 (t0) cc_final: 0.8594 (t0) REVERT: C 53 MET cc_start: 0.5099 (OUTLIER) cc_final: 0.4365 (ttt) REVERT: C 243 MET cc_start: 0.9506 (mmm) cc_final: 0.9177 (tpp) REVERT: C 280 LYS cc_start: 0.9134 (tppt) cc_final: 0.8918 (tmmt) REVERT: C 298 GLU cc_start: 0.9135 (mp0) cc_final: 0.8908 (mp0) REVERT: C 346 ASN cc_start: 0.8989 (m110) cc_final: 0.8470 (m110) REVERT: G 17 GLU cc_start: 0.9288 (tp30) cc_final: 0.9032 (tp30) REVERT: G 20 LYS cc_start: 0.9384 (pttm) cc_final: 0.9093 (pptt) REVERT: G 46 LYS cc_start: 0.9472 (tppp) cc_final: 0.9143 (tppp) REVERT: G 47 GLU cc_start: 0.9196 (mt-10) cc_final: 0.8834 (mp0) REVERT: G 48 ASP cc_start: 0.8733 (t0) cc_final: 0.8434 (t0) REVERT: S 43 LYS cc_start: 0.9399 (mmtm) cc_final: 0.9107 (mmtp) REVERT: S 59 TYR cc_start: 0.8454 (m-10) cc_final: 0.8217 (m-10) REVERT: S 73 ASP cc_start: 0.8490 (t0) cc_final: 0.8113 (t0) REVERT: S 168 ARG cc_start: 0.9048 (OUTLIER) cc_final: 0.8486 (mtt90) REVERT: S 180 MET cc_start: 0.9200 (OUTLIER) cc_final: 0.8973 (ptm) REVERT: S 210 GLU cc_start: 0.8172 (tp30) cc_final: 0.7261 (tp30) REVERT: S 222 GLU cc_start: 0.8755 (pm20) cc_final: 0.8262 (pm20) REVERT: S 234 GLU cc_start: 0.8268 (pm20) cc_final: 0.7956 (pm20) REVERT: A 180 MET cc_start: 0.7466 (tmm) cc_final: 0.7031 (tmm) outliers start: 46 outliers final: 38 residues processed: 181 average time/residue: 0.1970 time to fit residues: 48.9949 Evaluate side-chains 195 residues out of total 960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 152 time to evaluate : 0.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 154 ASP Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 26 ASP Chi-restraints excluded: chain C residue 53 MET Chi-restraints excluded: chain C residue 219 THR Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 254 CYS Chi-restraints excluded: chain C residue 296 TYR Chi-restraints excluded: chain C residue 310 LEU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 LYS Chi-restraints excluded: chain S residue 2 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 168 ARG Chi-restraints excluded: chain S residue 180 MET Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 225 LEU Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 43 HIS Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 75 TYR Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 193 LEU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 244 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 103 optimal weight: 0.9990 chunk 60 optimal weight: 1.9990 chunk 17 optimal weight: 4.9990 chunk 87 optimal weight: 0.9980 chunk 18 optimal weight: 0.9990 chunk 1 optimal weight: 0.9980 chunk 107 optimal weight: 1.9990 chunk 57 optimal weight: 1.9990 chunk 19 optimal weight: 0.9980 chunk 86 optimal weight: 0.9990 chunk 28 optimal weight: 3.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- 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 = 0.3697 r_free = 0.3697 target = 0.104171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.074536 restraints weight = 18951.062| |-----------------------------------------------------------------------------| r_work (start): 0.3215 rms_B_bonded: 3.89 r_work: 0.3043 rms_B_bonded: 4.41 restraints_weight: 0.5000 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8250 moved from start: 0.1994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8799 Z= 0.142 Angle : 0.626 7.662 11939 Z= 0.324 Chirality : 0.042 0.140 1352 Planarity : 0.004 0.050 1522 Dihedral : 4.217 43.415 1213 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 4.70 % Allowed : 29.65 % Favored : 65.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.26), residues: 1105 helix: 1.90 (0.28), residues: 353 sheet: 0.16 (0.33), residues: 271 loop : -0.92 (0.28), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP S 47 HIS 0.002 0.001 HIS A 261 PHE 0.009 0.001 PHE A 181 TYR 0.014 0.001 TYR S 178 ARG 0.008 0.000 ARG B 19 Details of bonding type rmsd hydrogen bonds : bond 0.03307 ( 399) hydrogen bonds : angle 4.36505 ( 1128) SS BOND : bond 0.00242 ( 5) SS BOND : angle 0.56643 ( 10) covalent geometry : bond 0.00325 ( 8794) covalent geometry : angle 0.62644 (11929) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4443.08 seconds wall clock time: 78 minutes 28.01 seconds (4708.01 seconds total)