Starting phenix.real_space_refine on Thu Oct 10 15:19:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyh_35822/10_2024/8iyh_35822.cif" } resolution = 3.3 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= 0.039 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 48 5.16 5 C 5108 2.51 5 N 1392 2.21 5 O 1487 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5477/modules/chem_data/mon_lib" Total number of atoms: 8035 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 2410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2410 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 58} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 191 Unresolved non-hydrogen angles: 237 Unresolved non-hydrogen dihedrals: 145 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ARG:plan': 8, 'ASN:plan1': 2, 'ASP:plan': 10} Unresolved non-hydrogen planarities: 108 Chain: "B" Number of atoms: 1538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1538 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 4, 'TRANS': 201} Chain breaks: 2 Unresolved non-hydrogen bonds: 95 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 75 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 6, 'ASN:plan1': 3, 'HIS:plan': 1, 'GLU:plan': 4, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 57 Chain: "D" Number of atoms: 2001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2001 Classifications: {'peptide': 288} Incomplete info: {'truncation_to_alanine': 93} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 277} Chain breaks: 1 Unresolved non-hydrogen bonds: 380 Unresolved non-hydrogen angles: 485 Unresolved non-hydrogen dihedrals: 332 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 2, 'ASN:plan1': 4, 'TRP:plan': 5, 'ASP:plan': 6, 'PHE:plan': 9, 'GLU:plan': 5, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 215 Chain: "G" Number of atoms: 400 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 400 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 4, 'TRANS': 51} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "H" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1658 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 221} Chain breaks: 2 Unresolved non-hydrogen bonds: 117 Unresolved non-hydrogen angles: 140 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 53 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'FI7': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.35, per 1000 atoms: 0.67 Number of scatterers: 8035 At special positions: 0 Unit cell: (89.995, 117.432, 133.895, 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 48 16.00 O 1487 8.00 N 1392 7.00 C 5108 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS D 18 " - pdb=" SG CYS D 183 " distance=2.37 Simple disulfide: pdb=" SG CYS D 19 " - pdb=" SG CYS D 266 " distance=2.03 Simple disulfide: pdb=" SG CYS D 100 " - pdb=" SG CYS D 177 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 159 " - pdb=" SG CYS H 229 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.13 Conformation dependent library (CDL) restraints added in 1.0 seconds 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2090 Finding SS restraints... Secondary structure from input PDB file: 32 helices and 14 sheets defined 38.3% alpha, 23.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.02 Creating SS restraints... Processing helix chain 'A' and resid 3 through 26 Processing helix chain 'A' and resid 29 through 35 Processing helix chain 'B' and resid 8 through 31 Processing helix chain 'B' and resid 45 through 53 Processing helix chain 'B' and resid 203 through 205 No H-bonds generated for 'chain 'B' and resid 203 through 205' Processing helix chain 'B' and resid 208 through 217 removed outlier: 3.712A pdb=" N LYS B 211 " --> pdb=" O GLU B 208 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ILE B 213 " --> pdb=" O LYS B 210 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N HIS B 214 " --> pdb=" O LYS B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 246 through 256 Processing helix chain 'B' and resid 257 through 261 removed outlier: 4.044A pdb=" N ILE B 261 " --> pdb=" O LYS B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 271 through 279 Processing helix chain 'B' and resid 283 through 287 Processing helix chain 'B' and resid 296 through 310 Processing helix chain 'B' and resid 330 through 351 Processing helix chain 'D' and resid 24 through 54 Proline residue: D 31 - end of helix removed outlier: 3.961A pdb=" N LEU D 47 " --> pdb=" O LEU D 43 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 89 Proline residue: D 81 - end of helix Processing helix chain 'D' and resid 96 through 130 removed outlier: 3.502A pdb=" N PHE D 105 " --> pdb=" O ARG D 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 139 removed outlier: 3.663A pdb=" N ILE D 139 " --> pdb=" O LEU D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 140 through 158 Processing helix chain 'D' and resid 159 through 163 Processing helix chain 'D' and resid 187 through 218 removed outlier: 3.980A pdb=" N ALA D 191 " --> pdb=" O GLN D 187 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE D 197 " --> pdb=" O PHE D 193 " (cutoff:3.500A) Proline residue: D 200 - end of helix Processing helix chain 'D' and resid 224 through 229 Processing helix chain 'D' and resid 230 through 262 removed outlier: 3.905A pdb=" N VAL D 236 " --> pdb=" O PHE D 232 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA D 237 " --> pdb=" O ILE D 233 " (cutoff:3.500A) Proline residue: D 246 - end of helix Processing helix chain 'D' and resid 265 through 268 removed outlier: 4.228A pdb=" N VAL D 268 " --> pdb=" O ASN D 265 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 265 through 268' Processing helix chain 'D' and resid 269 through 280 Processing helix chain 'D' and resid 280 through 289 removed outlier: 3.745A pdb=" N TYR D 284 " --> pdb=" O LEU D 280 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER D 287 " --> pdb=" O THR D 283 " (cutoff:3.500A) Processing helix chain 'D' and resid 290 through 295 removed outlier: 4.090A pdb=" N TYR D 294 " --> pdb=" O ASP D 290 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 24 removed outlier: 3.612A pdb=" N ASN G 24 " --> pdb=" O LYS G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 44 Processing helix chain 'G' and resid 45 through 48 Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'H' and resid 53 through 56 removed outlier: 3.814A pdb=" N GLY H 56 " --> pdb=" O SER H 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 53 through 56' Processing helix chain 'H' and resid 87 through 91 removed outlier: 3.673A pdb=" N ASP H 90 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N THR H 91 " --> pdb=" O SER H 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 87 through 91' Processing helix chain 'H' and resid 220 through 224 removed outlier: 3.546A pdb=" N VAL H 224 " --> pdb=" O ALA H 221 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 47 through 51 removed outlier: 3.566A pdb=" N LEU A 336 " --> pdb=" O LEU A 51 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 58 through 63 removed outlier: 3.935A pdb=" N LYS A 78 " --> pdb=" O SER A 74 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N LEU A 79 " --> pdb=" O ALA A 92 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ALA A 92 " --> pdb=" O LEU A 79 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N ILE A 81 " --> pdb=" O VAL A 90 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 100 through 105 removed outlier: 6.981A pdb=" N GLY A 115 " --> pdb=" O MET A 101 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N CYS A 103 " --> pdb=" O ALA A 113 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ALA A 113 " --> pdb=" O CYS A 103 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N TYR A 105 " --> pdb=" O TYR A 111 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N TYR A 111 " --> pdb=" O TYR A 105 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLY A 116 " --> pdb=" O ILE A 120 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ILE A 120 " --> pdb=" O GLY A 116 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG A 137 " --> pdb=" O ILE A 123 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ASN A 125 " --> pdb=" O VAL A 135 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N VAL A 135 " --> pdb=" O ASN A 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 146 through 151 removed outlier: 5.896A pdb=" N ASP A 170 " --> pdb=" O GLN A 176 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N GLN A 176 " --> pdb=" O ASP A 170 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 187 through 192 removed outlier: 3.865A pdb=" N SER A 207 " --> pdb=" O ALA A 203 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN A 220 " --> pdb=" O LEU A 210 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASP A 212 " --> pdb=" O CYS A 218 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N CYS A 218 " --> pdb=" O ASP A 212 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 229 through 234 removed outlier: 6.822A pdb=" N CYS A 250 " --> pdb=" O THR A 263 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N THR A 263 " --> pdb=" O CYS A 250 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU A 252 " --> pdb=" O LEU A 261 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLN A 259 " --> pdb=" O ASP A 254 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 273 through 278 removed outlier: 6.262A pdb=" N GLY A 288 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N VAL A 276 " --> pdb=" O LEU A 286 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N LEU A 286 " --> pdb=" O VAL A 276 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N PHE A 278 " --> pdb=" O LEU A 284 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N LEU A 284 " --> pdb=" O PHE A 278 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N CYS A 294 " --> pdb=" O VAL A 307 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N VAL A 307 " --> pdb=" O CYS A 294 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N VAL A 296 " --> pdb=" O ALA A 305 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 186 through 192 removed outlier: 3.643A pdb=" N VAL B 186 " --> pdb=" O ASP B 201 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N VAL B 34 " --> pdb=" O ARG B 198 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N PHE B 200 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU B 36 " --> pdb=" O PHE B 200 " (cutoff:3.500A) removed outlier: 9.483A pdb=" N ALA B 221 " --> pdb=" O ASP B 33 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N LYS B 35 " --> pdb=" O ALA B 221 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N ILE B 223 " --> pdb=" O LYS B 35 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N LEU B 37 " --> pdb=" O ILE B 223 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N CYS B 225 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LEU B 39 " --> pdb=" O CYS B 225 " (cutoff:3.500A) removed outlier: 8.478A pdb=" N ASP B 227 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ILE B 222 " --> pdb=" O ILE B 266 " (cutoff:3.500A) removed outlier: 7.335A pdb=" N PHE B 268 " --> pdb=" O ILE B 222 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N PHE B 224 " --> pdb=" O PHE B 268 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N ASN B 270 " --> pdb=" O PHE B 224 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL B 226 " --> pdb=" O ASN B 270 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 11 through 13 removed outlier: 4.036A pdb=" N ILE D 182 " --> pdb=" O CYS D 19 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 169 through 171 Processing sheet with id=AB2, first strand: chain 'H' and resid 3 through 7 Processing sheet with id=AB3, first strand: chain 'H' and resid 10 through 12 removed outlier: 3.556A pdb=" N THR H 118 " --> pdb=" O GLY H 10 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N MET H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N TYR H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 140 through 141 removed outlier: 3.898A pdb=" N ALA H 211 " --> pdb=" O SER H 208 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 146 through 149 removed outlier: 6.073A pdb=" N LEU H 178 " --> pdb=" O LEU H 187 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LEU H 187 " --> pdb=" O LEU H 178 " (cutoff:3.500A) 435 hydrogen bonds defined for protein. 1212 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: 2.49 Time building geometry restraints manager: 2.42 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: 1399 1.32 - 1.45: 2223 1.45 - 1.57: 4518 1.57 - 1.69: 1 1.69 - 1.81: 64 Bond restraints: 8205 Sorted by residual: bond pdb=" N PHE D 186 " pdb=" CA PHE D 186 " ideal model delta sigma weight residual 1.455 1.528 -0.073 1.23e-02 6.61e+03 3.50e+01 bond pdb=" CA PHE D 186 " pdb=" C PHE D 186 " ideal model delta sigma weight residual 1.522 1.581 -0.060 1.22e-02 6.72e+03 2.39e+01 bond pdb=" C20 FI7 D 401 " pdb=" N19 FI7 D 401 " ideal model delta sigma weight residual 1.396 1.327 0.069 2.00e-02 2.50e+03 1.19e+01 bond pdb=" C22 FI7 D 401 " pdb=" O23 FI7 D 401 " ideal model delta sigma weight residual 1.269 1.203 0.066 2.00e-02 2.50e+03 1.08e+01 bond pdb=" C LYS B 24 " pdb=" O LYS B 24 " ideal model delta sigma weight residual 1.236 1.201 0.036 1.15e-02 7.56e+03 9.75e+00 ... (remaining 8200 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.96: 10882 1.96 - 3.91: 253 3.91 - 5.87: 42 5.87 - 7.82: 10 7.82 - 9.78: 4 Bond angle restraints: 11191 Sorted by residual: angle pdb=" CA PHE D 186 " pdb=" C PHE D 186 " pdb=" O PHE D 186 " ideal model delta sigma weight residual 120.70 112.56 8.14 1.08e+00 8.57e-01 5.68e+01 angle pdb=" N HIS D 184 " pdb=" CA HIS D 184 " pdb=" C HIS D 184 " ideal model delta sigma weight residual 113.19 120.64 -7.45 1.19e+00 7.06e-01 3.92e+01 angle pdb=" N PHE D 186 " pdb=" CA PHE D 186 " pdb=" C PHE D 186 " ideal model delta sigma weight residual 109.40 119.18 -9.78 1.63e+00 3.76e-01 3.60e+01 angle pdb=" O LEU B 23 " pdb=" C LEU B 23 " pdb=" N LYS B 24 " ideal model delta sigma weight residual 122.07 116.90 5.17 1.03e+00 9.43e-01 2.52e+01 angle pdb=" CA LEU B 23 " pdb=" C LEU B 23 " pdb=" N LYS B 24 " ideal model delta sigma weight residual 117.07 122.14 -5.07 1.14e+00 7.69e-01 1.98e+01 ... (remaining 11186 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.56: 4372 17.56 - 35.11: 339 35.11 - 52.67: 70 52.67 - 70.22: 10 70.22 - 87.78: 3 Dihedral angle restraints: 4794 sinusoidal: 1561 harmonic: 3233 Sorted by residual: dihedral pdb=" CB CYS D 18 " pdb=" SG CYS D 18 " pdb=" SG CYS D 183 " pdb=" CB CYS D 183 " ideal model delta sinusoidal sigma weight residual 93.00 53.07 39.93 1 1.00e+01 1.00e-02 2.24e+01 dihedral pdb=" CA ARG H 191 " pdb=" C ARG H 191 " pdb=" N MET H 192 " pdb=" CA MET H 192 " ideal model delta harmonic sigma weight residual 180.00 160.32 19.68 0 5.00e+00 4.00e-02 1.55e+01 dihedral pdb=" CA VAL D 29 " pdb=" C VAL D 29 " pdb=" N LEU D 30 " pdb=" CA LEU D 30 " ideal model delta harmonic sigma weight residual -180.00 -162.14 -17.86 0 5.00e+00 4.00e-02 1.28e+01 ... (remaining 4791 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 938 0.044 - 0.088: 263 0.088 - 0.132: 91 0.132 - 0.177: 8 0.177 - 0.221: 3 Chirality restraints: 1303 Sorted by residual: chirality pdb=" CA ILE D 182 " pdb=" N ILE D 182 " pdb=" C ILE D 182 " pdb=" CB ILE D 182 " both_signs ideal model delta sigma weight residual False 2.43 2.65 -0.22 2.00e-01 2.50e+01 1.22e+00 chirality pdb=" CA ILE D 242 " pdb=" N ILE D 242 " pdb=" C ILE D 242 " pdb=" CB ILE D 242 " both_signs ideal model delta sigma weight residual False 2.43 2.65 -0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA ILE D 13 " pdb=" N ILE D 13 " pdb=" C ILE D 13 " pdb=" CB ILE D 13 " both_signs ideal model delta sigma weight residual False 2.43 2.62 -0.18 2.00e-01 2.50e+01 8.42e-01 ... (remaining 1300 not shown) Planarity restraints: 1440 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C04 FI7 D 401 " 0.064 2.00e-02 2.50e+03 5.71e-02 5.72e+01 pdb=" C05 FI7 D 401 " -0.021 2.00e-02 2.50e+03 pdb=" C07 FI7 D 401 " -0.063 2.00e-02 2.50e+03 pdb=" C08 FI7 D 401 " 0.091 2.00e-02 2.50e+03 pdb=" N06 FI7 D 401 " -0.075 2.00e-02 2.50e+03 pdb=" N15 FI7 D 401 " -0.013 2.00e-02 2.50e+03 pdb=" O16 FI7 D 401 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C07 FI7 D 401 " 0.081 2.00e-02 2.50e+03 4.11e-02 3.38e+01 pdb=" C08 FI7 D 401 " -0.040 2.00e-02 2.50e+03 pdb=" C09 FI7 D 401 " -0.032 2.00e-02 2.50e+03 pdb=" C10 FI7 D 401 " -0.010 2.00e-02 2.50e+03 pdb=" C11 FI7 D 401 " -0.001 2.00e-02 2.50e+03 pdb=" C13 FI7 D 401 " -0.014 2.00e-02 2.50e+03 pdb=" N14 FI7 D 401 " -0.036 2.00e-02 2.50e+03 pdb=" O12 FI7 D 401 " 0.053 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE D 232 " -0.018 2.00e-02 2.50e+03 3.64e-02 1.32e+01 pdb=" C PHE D 232 " 0.063 2.00e-02 2.50e+03 pdb=" O PHE D 232 " -0.023 2.00e-02 2.50e+03 pdb=" N ILE D 233 " -0.022 2.00e-02 2.50e+03 ... (remaining 1437 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 744 2.74 - 3.28: 8075 3.28 - 3.82: 13000 3.82 - 4.36: 15067 4.36 - 4.90: 27511 Nonbonded interactions: 64397 Sorted by model distance: nonbonded pdb=" OD1 ASP A 27 " pdb=" OG SER G 31 " model vdw 2.204 3.040 nonbonded pdb=" O ALA B 41 " pdb=" OG SER B 44 " model vdw 2.212 3.040 nonbonded pdb=" O GLY D 44 " pdb=" OH TYR D 295 " model vdw 2.213 3.040 nonbonded pdb=" NZ LYS G 32 " pdb=" OD2 ASP G 36 " model vdw 2.273 3.120 nonbonded pdb=" OG SER A 281 " pdb=" OD2 ASP G 48 " model vdw 2.278 3.040 ... (remaining 64392 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: 1.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.280 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 21.840 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 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 0.073 8205 Z= 0.287 Angle : 0.723 9.780 11191 Z= 0.432 Chirality : 0.046 0.221 1303 Planarity : 0.005 0.075 1440 Dihedral : 13.480 87.775 2689 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 5.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 1.08 % Allowed : 15.16 % Favored : 83.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.53 (0.26), residues: 1099 helix: 0.81 (0.28), residues: 372 sheet: 0.26 (0.31), residues: 273 loop : 0.21 (0.29), residues: 454 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 82 HIS 0.004 0.001 HIS D 184 PHE 0.015 0.001 PHE D 232 TYR 0.010 0.001 TYR H 190 ARG 0.006 0.001 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 130 time to evaluate : 0.874 Fit side-chains REVERT: A 46 ARG cc_start: 0.7274 (mtm110) cc_final: 0.7028 (ttp80) REVERT: B 24 LYS cc_start: 0.7064 (OUTLIER) cc_final: 0.6812 (pttm) REVERT: B 26 ASP cc_start: 0.8047 (t0) cc_final: 0.7726 (t0) REVERT: B 210 LYS cc_start: 0.7393 (ptmm) cc_final: 0.6892 (pttm) REVERT: B 273 ASP cc_start: 0.7963 (m-30) cc_final: 0.7631 (p0) REVERT: D 84 MET cc_start: 0.6521 (tpt) cc_final: 0.6267 (tpt) REVERT: D 225 LYS cc_start: 0.6333 (mmtp) cc_final: 0.6041 (mttt) outliers start: 8 outliers final: 1 residues processed: 136 average time/residue: 0.2236 time to fit residues: 40.5822 Evaluate side-chains 110 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 108 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 24 LYS Chi-restraints excluded: chain D residue 232 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 92 optimal weight: 0.0270 chunk 82 optimal weight: 6.9990 chunk 45 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 chunk 55 optimal weight: 10.0000 chunk 44 optimal weight: 2.9990 chunk 85 optimal weight: 3.9990 chunk 33 optimal weight: 0.9980 chunk 51 optimal weight: 0.6980 chunk 63 optimal weight: 0.7980 chunk 98 optimal weight: 0.9980 overall best weight: 0.7038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 259 GLN B 189 HIS ** B 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 112 GLN G 24 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.1295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8205 Z= 0.242 Angle : 0.583 7.319 11191 Z= 0.309 Chirality : 0.045 0.164 1303 Planarity : 0.005 0.051 1440 Dihedral : 6.430 56.595 1217 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 3.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 3.25 % Allowed : 13.80 % Favored : 82.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.61 (0.26), residues: 1099 helix: 1.15 (0.27), residues: 374 sheet: -0.03 (0.30), residues: 300 loop : 0.26 (0.31), residues: 425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 169 HIS 0.004 0.001 HIS A 91 PHE 0.022 0.002 PHE H 68 TYR 0.018 0.001 TYR H 190 ARG 0.005 0.001 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 116 time to evaluate : 0.945 Fit side-chains REVERT: A 46 ARG cc_start: 0.7374 (mtm110) cc_final: 0.7112 (ttp80) REVERT: A 160 SER cc_start: 0.9147 (p) cc_final: 0.8827 (p) REVERT: B 210 LYS cc_start: 0.7329 (ptmm) cc_final: 0.6834 (pttm) REVERT: B 273 ASP cc_start: 0.7928 (m-30) cc_final: 0.7546 (p0) REVERT: D 232 PHE cc_start: 0.7471 (OUTLIER) cc_final: 0.6974 (t80) outliers start: 24 outliers final: 13 residues processed: 131 average time/residue: 0.2044 time to fit residues: 36.5252 Evaluate side-chains 122 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 108 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 98 SER Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 340 THR Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 195 LEU Chi-restraints excluded: chain D residue 232 PHE Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 115 THR Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 55 optimal weight: 6.9990 chunk 30 optimal weight: 2.9990 chunk 82 optimal weight: 5.9990 chunk 67 optimal weight: 6.9990 chunk 27 optimal weight: 0.0370 chunk 99 optimal weight: 9.9990 chunk 107 optimal weight: 0.6980 chunk 88 optimal weight: 0.7980 chunk 98 optimal weight: 0.0070 chunk 33 optimal weight: 0.8980 chunk 79 optimal weight: 1.9990 overall best weight: 0.4876 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 ASN G 24 ASN H 179 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.1728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 8205 Z= 0.186 Angle : 0.521 8.516 11191 Z= 0.277 Chirality : 0.043 0.159 1303 Planarity : 0.004 0.040 1440 Dihedral : 5.920 51.069 1213 Min Nonbonded Distance : 2.558 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 2.84 % Allowed : 14.75 % Favored : 82.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.73 (0.26), residues: 1099 helix: 1.49 (0.28), residues: 369 sheet: -0.05 (0.30), residues: 292 loop : 0.16 (0.30), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 169 HIS 0.003 0.001 HIS H 35 PHE 0.015 0.001 PHE H 68 TYR 0.017 0.001 TYR H 190 ARG 0.003 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 111 time to evaluate : 0.857 Fit side-chains REVERT: A 160 SER cc_start: 0.9172 (p) cc_final: 0.8875 (p) REVERT: B 210 LYS cc_start: 0.7267 (ptmm) cc_final: 0.6732 (pttm) REVERT: B 258 LYS cc_start: 0.8245 (ttpt) cc_final: 0.7365 (ptpp) REVERT: B 273 ASP cc_start: 0.7959 (m-30) cc_final: 0.7544 (p0) REVERT: D 109 MET cc_start: 0.7134 (tmm) cc_final: 0.6894 (tmm) REVERT: D 111 ARG cc_start: 0.7243 (ttm-80) cc_final: 0.6963 (ttm110) REVERT: D 232 PHE cc_start: 0.7625 (OUTLIER) cc_final: 0.7131 (t80) REVERT: H 21 SER cc_start: 0.8881 (p) cc_final: 0.8640 (t) outliers start: 21 outliers final: 13 residues processed: 124 average time/residue: 0.2056 time to fit residues: 34.6630 Evaluate side-chains 122 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 108 time to evaluate : 0.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 98 SER Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 340 THR Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 232 PHE Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 206 SER Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 97 optimal weight: 1.9990 chunk 74 optimal weight: 1.9990 chunk 51 optimal weight: 0.6980 chunk 10 optimal weight: 0.2980 chunk 47 optimal weight: 0.5980 chunk 66 optimal weight: 4.9990 chunk 99 optimal weight: 10.0000 chunk 105 optimal weight: 1.9990 chunk 94 optimal weight: 4.9990 chunk 28 optimal weight: 0.5980 chunk 87 optimal weight: 7.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 24 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.2020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8205 Z= 0.263 Angle : 0.530 7.000 11191 Z= 0.284 Chirality : 0.044 0.171 1303 Planarity : 0.004 0.042 1440 Dihedral : 5.881 49.346 1213 Min Nonbonded Distance : 2.563 Molprobity Statistics. All-atom Clashscore : 3.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 3.79 % Allowed : 15.43 % Favored : 80.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.71 (0.26), residues: 1099 helix: 1.59 (0.28), residues: 372 sheet: -0.20 (0.30), residues: 294 loop : 0.14 (0.30), residues: 433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 82 HIS 0.004 0.001 HIS H 35 PHE 0.018 0.002 PHE A 235 TYR 0.016 0.001 TYR H 190 ARG 0.004 0.001 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 115 time to evaluate : 0.905 Fit side-chains REVERT: A 160 SER cc_start: 0.9222 (p) cc_final: 0.8945 (p) REVERT: B 210 LYS cc_start: 0.7270 (ptmm) cc_final: 0.6778 (pttm) REVERT: B 254 ILE cc_start: 0.9180 (OUTLIER) cc_final: 0.8737 (tp) REVERT: B 258 LYS cc_start: 0.8239 (ttpt) cc_final: 0.7496 (ptpp) REVERT: B 273 ASP cc_start: 0.7963 (m-30) cc_final: 0.7509 (p0) REVERT: D 253 ARG cc_start: 0.7844 (ttp-170) cc_final: 0.7605 (ttm170) outliers start: 28 outliers final: 18 residues processed: 134 average time/residue: 0.2003 time to fit residues: 36.8006 Evaluate side-chains 131 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 112 time to evaluate : 0.881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 340 THR Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 195 LEU Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 59 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 78 optimal weight: 10.0000 chunk 43 optimal weight: 0.5980 chunk 89 optimal weight: 0.0970 chunk 72 optimal weight: 0.6980 chunk 0 optimal weight: 9.9990 chunk 53 optimal weight: 9.9990 chunk 94 optimal weight: 2.9990 chunk 26 optimal weight: 2.9990 chunk 35 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 24 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7818 moved from start: 0.2185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8205 Z= 0.268 Angle : 0.532 6.779 11191 Z= 0.284 Chirality : 0.044 0.173 1303 Planarity : 0.004 0.053 1440 Dihedral : 5.600 46.225 1211 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 3.65 % Allowed : 16.10 % Favored : 80.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.62 (0.26), residues: 1099 helix: 1.64 (0.28), residues: 372 sheet: -0.39 (0.31), residues: 275 loop : 0.05 (0.29), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 82 HIS 0.004 0.001 HIS H 35 PHE 0.017 0.002 PHE A 235 TYR 0.017 0.001 TYR H 190 ARG 0.004 0.000 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 115 time to evaluate : 1.061 Fit side-chains REVERT: A 160 SER cc_start: 0.9244 (p) cc_final: 0.8972 (p) REVERT: A 270 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8647 (pt) REVERT: B 210 LYS cc_start: 0.7207 (ptmm) cc_final: 0.6762 (pttm) REVERT: B 254 ILE cc_start: 0.9165 (OUTLIER) cc_final: 0.8723 (tp) REVERT: B 258 LYS cc_start: 0.8213 (ttpt) cc_final: 0.7490 (ptpp) REVERT: B 273 ASP cc_start: 0.8007 (m-30) cc_final: 0.7526 (p0) REVERT: D 198 PHE cc_start: 0.7158 (OUTLIER) cc_final: 0.6594 (m-10) REVERT: D 232 PHE cc_start: 0.7902 (m-80) cc_final: 0.7501 (t80) outliers start: 27 outliers final: 20 residues processed: 128 average time/residue: 0.2128 time to fit residues: 36.8902 Evaluate side-chains 138 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 115 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 340 THR Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 195 LEU Chi-restraints excluded: chain D residue 198 PHE Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 94 optimal weight: 5.9990 chunk 20 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 26 optimal weight: 0.9980 chunk 105 optimal weight: 3.9990 chunk 87 optimal weight: 0.4980 chunk 48 optimal weight: 1.9990 chunk 8 optimal weight: 0.6980 chunk 34 optimal weight: 0.6980 chunk 55 optimal weight: 9.9990 chunk 101 optimal weight: 0.5980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 82 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7806 moved from start: 0.2331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8205 Z= 0.224 Angle : 0.506 6.186 11191 Z= 0.271 Chirality : 0.043 0.170 1303 Planarity : 0.004 0.040 1440 Dihedral : 5.412 42.273 1211 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 3.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 4.60 % Allowed : 16.10 % Favored : 79.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.26), residues: 1099 helix: 1.69 (0.28), residues: 373 sheet: -0.40 (0.30), residues: 292 loop : 0.09 (0.30), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 169 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE A 235 TYR 0.017 0.001 TYR H 190 ARG 0.003 0.000 ARG B 313 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 115 time to evaluate : 0.904 Fit side-chains REVERT: A 160 SER cc_start: 0.9255 (p) cc_final: 0.8994 (p) REVERT: A 270 ILE cc_start: 0.8886 (OUTLIER) cc_final: 0.8651 (pt) REVERT: B 210 LYS cc_start: 0.7191 (ptmm) cc_final: 0.6706 (pttm) REVERT: B 254 ILE cc_start: 0.9162 (OUTLIER) cc_final: 0.8682 (tp) REVERT: B 258 LYS cc_start: 0.8149 (ttpt) cc_final: 0.7428 (ptpp) REVERT: B 273 ASP cc_start: 0.7967 (m-30) cc_final: 0.7473 (p0) REVERT: D 120 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8500 (p) REVERT: D 198 PHE cc_start: 0.7122 (OUTLIER) cc_final: 0.6585 (m-10) REVERT: D 232 PHE cc_start: 0.7893 (m-80) cc_final: 0.7494 (t80) REVERT: D 253 ARG cc_start: 0.7836 (ttp-170) cc_final: 0.7552 (ttm170) REVERT: H 19 LYS cc_start: 0.7495 (OUTLIER) cc_final: 0.7062 (tptp) outliers start: 34 outliers final: 21 residues processed: 138 average time/residue: 0.2143 time to fit residues: 40.1022 Evaluate side-chains 139 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 113 time to evaluate : 0.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 340 THR Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 198 PHE Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 11 optimal weight: 1.9990 chunk 60 optimal weight: 0.9990 chunk 77 optimal weight: 0.9990 chunk 59 optimal weight: 3.9990 chunk 88 optimal weight: 0.9980 chunk 58 optimal weight: 0.8980 chunk 105 optimal weight: 3.9990 chunk 65 optimal weight: 0.0980 chunk 64 optimal weight: 0.9990 chunk 48 optimal weight: 1.9990 chunk 41 optimal weight: 0.8980 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 293 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7813 moved from start: 0.2425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8205 Z= 0.246 Angle : 0.518 6.025 11191 Z= 0.278 Chirality : 0.043 0.171 1303 Planarity : 0.004 0.040 1440 Dihedral : 5.295 38.407 1211 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 4.47 % Allowed : 16.51 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.61 (0.26), residues: 1099 helix: 1.71 (0.28), residues: 373 sheet: -0.52 (0.31), residues: 277 loop : 0.05 (0.29), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 82 HIS 0.004 0.001 HIS H 35 PHE 0.016 0.001 PHE A 235 TYR 0.017 0.001 TYR H 190 ARG 0.004 0.000 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 117 time to evaluate : 0.886 Fit side-chains REVERT: A 160 SER cc_start: 0.9272 (p) cc_final: 0.9017 (p) REVERT: A 270 ILE cc_start: 0.8889 (OUTLIER) cc_final: 0.8659 (pt) REVERT: B 210 LYS cc_start: 0.7193 (ptmm) cc_final: 0.6715 (pttm) REVERT: B 254 ILE cc_start: 0.9168 (OUTLIER) cc_final: 0.8700 (tp) REVERT: B 258 LYS cc_start: 0.8135 (ttpt) cc_final: 0.7401 (ptpp) REVERT: D 120 VAL cc_start: 0.8740 (OUTLIER) cc_final: 0.8506 (p) REVERT: D 198 PHE cc_start: 0.7124 (OUTLIER) cc_final: 0.6522 (m-10) REVERT: D 232 PHE cc_start: 0.7950 (m-80) cc_final: 0.7546 (t80) REVERT: D 253 ARG cc_start: 0.7826 (ttp-170) cc_final: 0.7542 (ttm170) REVERT: D 292 VAL cc_start: 0.6419 (p) cc_final: 0.5998 (p) REVERT: H 19 LYS cc_start: 0.7506 (OUTLIER) cc_final: 0.7151 (tptp) outliers start: 33 outliers final: 21 residues processed: 137 average time/residue: 0.2092 time to fit residues: 38.9079 Evaluate side-chains 141 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 115 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 344 ILE Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 198 PHE Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 62 optimal weight: 1.9990 chunk 31 optimal weight: 1.9990 chunk 20 optimal weight: 0.8980 chunk 66 optimal weight: 0.9990 chunk 71 optimal weight: 0.9980 chunk 51 optimal weight: 2.9990 chunk 9 optimal weight: 0.1980 chunk 82 optimal weight: 2.9990 chunk 95 optimal weight: 0.7980 chunk 100 optimal weight: 3.9990 chunk 91 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 293 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.2513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8205 Z= 0.236 Angle : 0.524 9.153 11191 Z= 0.279 Chirality : 0.043 0.174 1303 Planarity : 0.004 0.061 1440 Dihedral : 5.163 33.801 1211 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 4.06 % Allowed : 17.32 % Favored : 78.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.59 (0.26), residues: 1099 helix: 1.75 (0.28), residues: 373 sheet: -0.61 (0.30), residues: 284 loop : 0.07 (0.30), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 169 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE A 235 TYR 0.016 0.001 TYR H 190 ARG 0.004 0.000 ARG B 313 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 118 time to evaluate : 0.865 Fit side-chains REVERT: A 45 MET cc_start: 0.8211 (ptt) cc_final: 0.7712 (ptt) REVERT: A 160 SER cc_start: 0.9271 (p) cc_final: 0.9018 (p) REVERT: A 270 ILE cc_start: 0.8921 (OUTLIER) cc_final: 0.8684 (pt) REVERT: B 210 LYS cc_start: 0.7173 (ptmm) cc_final: 0.6698 (pttm) REVERT: B 254 ILE cc_start: 0.9178 (OUTLIER) cc_final: 0.8701 (tp) REVERT: B 258 LYS cc_start: 0.8091 (ttpt) cc_final: 0.7412 (ptpp) REVERT: D 120 VAL cc_start: 0.8761 (OUTLIER) cc_final: 0.8528 (p) REVERT: D 198 PHE cc_start: 0.7090 (OUTLIER) cc_final: 0.6562 (m-10) REVERT: D 232 PHE cc_start: 0.7962 (m-80) cc_final: 0.7587 (t80) REVERT: D 292 VAL cc_start: 0.6759 (p) cc_final: 0.6344 (p) REVERT: H 19 LYS cc_start: 0.7467 (OUTLIER) cc_final: 0.7062 (tptp) outliers start: 30 outliers final: 22 residues processed: 136 average time/residue: 0.2182 time to fit residues: 40.4215 Evaluate side-chains 142 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 115 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 344 ILE Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 198 PHE Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 97 optimal weight: 0.8980 chunk 100 optimal weight: 4.9990 chunk 58 optimal weight: 0.7980 chunk 42 optimal weight: 2.9990 chunk 76 optimal weight: 0.6980 chunk 30 optimal weight: 3.9990 chunk 88 optimal weight: 0.6980 chunk 92 optimal weight: 2.9990 chunk 64 optimal weight: 0.9980 chunk 103 optimal weight: 1.9990 chunk 63 optimal weight: 0.5980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 256 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.2574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 8205 Z= 0.237 Angle : 0.524 8.794 11191 Z= 0.279 Chirality : 0.043 0.171 1303 Planarity : 0.004 0.040 1440 Dihedral : 5.031 33.831 1211 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 4.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 4.33 % Allowed : 17.32 % Favored : 78.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.61 (0.26), residues: 1099 helix: 1.81 (0.28), residues: 372 sheet: -0.60 (0.31), residues: 277 loop : 0.02 (0.30), residues: 450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 82 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE A 235 TYR 0.017 0.001 TYR H 190 ARG 0.009 0.001 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 116 time to evaluate : 0.916 Fit side-chains REVERT: A 160 SER cc_start: 0.9270 (p) cc_final: 0.9022 (p) REVERT: A 270 ILE cc_start: 0.8926 (OUTLIER) cc_final: 0.8689 (pt) REVERT: B 210 LYS cc_start: 0.7176 (ptmm) cc_final: 0.6721 (pttm) REVERT: B 254 ILE cc_start: 0.9170 (OUTLIER) cc_final: 0.8722 (tp) REVERT: B 258 LYS cc_start: 0.8076 (ttpt) cc_final: 0.7417 (ptpp) REVERT: D 120 VAL cc_start: 0.8765 (OUTLIER) cc_final: 0.8531 (p) REVERT: D 232 PHE cc_start: 0.7963 (m-80) cc_final: 0.7600 (t80) REVERT: D 292 VAL cc_start: 0.6605 (p) cc_final: 0.6171 (p) REVERT: H 19 LYS cc_start: 0.7496 (OUTLIER) cc_final: 0.7167 (tptp) outliers start: 32 outliers final: 26 residues processed: 137 average time/residue: 0.2087 time to fit residues: 38.4761 Evaluate side-chains 145 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 115 time to evaluate : 0.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 253 SER Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 344 ILE Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 195 LEU Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 118 THR Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 49 optimal weight: 2.9990 chunk 71 optimal weight: 0.9980 chunk 108 optimal weight: 1.9990 chunk 99 optimal weight: 0.8980 chunk 86 optimal weight: 3.9990 chunk 8 optimal weight: 0.8980 chunk 66 optimal weight: 0.8980 chunk 53 optimal weight: 7.9990 chunk 68 optimal weight: 10.0000 chunk 92 optimal weight: 0.7980 chunk 26 optimal weight: 3.9990 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7825 moved from start: 0.2650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8205 Z= 0.275 Angle : 0.533 8.957 11191 Z= 0.285 Chirality : 0.044 0.167 1303 Planarity : 0.004 0.042 1440 Dihedral : 5.063 36.721 1211 Min Nonbonded Distance : 2.569 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer: Outliers : 4.33 % Allowed : 17.19 % Favored : 78.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.55 (0.26), residues: 1099 helix: 1.79 (0.28), residues: 372 sheet: -0.67 (0.30), residues: 287 loop : 0.00 (0.30), residues: 440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 82 HIS 0.005 0.001 HIS H 35 PHE 0.017 0.002 PHE A 235 TYR 0.017 0.001 TYR H 190 ARG 0.005 0.000 ARG D 218 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2198 Ramachandran restraints generated. 1099 Oldfield, 0 Emsley, 1099 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 115 time to evaluate : 0.946 Fit side-chains REVERT: A 160 SER cc_start: 0.9285 (p) cc_final: 0.9029 (p) REVERT: A 270 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8696 (pt) REVERT: B 210 LYS cc_start: 0.7185 (ptmm) cc_final: 0.6733 (pttm) REVERT: B 254 ILE cc_start: 0.9145 (OUTLIER) cc_final: 0.8731 (tp) REVERT: B 258 LYS cc_start: 0.8026 (ttpt) cc_final: 0.7355 (ptpp) REVERT: D 120 VAL cc_start: 0.8771 (OUTLIER) cc_final: 0.8536 (p) REVERT: D 198 PHE cc_start: 0.6985 (OUTLIER) cc_final: 0.6415 (m-10) REVERT: D 232 PHE cc_start: 0.7982 (m-80) cc_final: 0.7639 (t80) REVERT: D 292 VAL cc_start: 0.6567 (p) cc_final: 0.6167 (m) outliers start: 32 outliers final: 26 residues processed: 135 average time/residue: 0.2178 time to fit residues: 39.5639 Evaluate side-chains 145 residues out of total 962 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 115 time to evaluate : 0.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ASP Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 179 THR Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 315 VAL Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 344 ILE Chi-restraints excluded: chain D residue 103 MET Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 195 LEU Chi-restraints excluded: chain D residue 198 PHE Chi-restraints excluded: chain D residue 204 ILE Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain H residue 118 THR Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 224 VAL Chi-restraints excluded: chain H residue 238 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 79 optimal weight: 4.9990 chunk 12 optimal weight: 0.7980 chunk 24 optimal weight: 0.9990 chunk 86 optimal weight: 1.9990 chunk 36 optimal weight: 0.8980 chunk 88 optimal weight: 0.9980 chunk 10 optimal weight: 0.9990 chunk 15 optimal weight: 0.4980 chunk 76 optimal weight: 0.6980 chunk 4 optimal weight: 3.9990 chunk 62 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- 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 = 0.4091 r_free = 0.4091 target = 0.188224 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.142336 restraints weight = 8819.090| |-----------------------------------------------------------------------------| r_work (start): 0.3631 rms_B_bonded: 2.52 r_work: 0.3215 rms_B_bonded: 3.95 restraints_weight: 0.5000 r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 moved from start: 0.2688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8205 Z= 0.245 Angle : 0.525 8.862 11191 Z= 0.281 Chirality : 0.043 0.164 1303 Planarity : 0.004 0.040 1440 Dihedral : 4.984 40.089 1211 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 4.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 4.19 % Allowed : 17.46 % Favored : 78.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.57 (0.26), residues: 1099 helix: 1.85 (0.28), residues: 371 sheet: -0.70 (0.30), residues: 287 loop : 0.01 (0.30), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 47 HIS 0.004 0.001 HIS H 35 PHE 0.015 0.001 PHE A 235 TYR 0.016 0.001 TYR H 190 ARG 0.004 0.000 ARG B 313 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1944.13 seconds wall clock time: 36 minutes 8.06 seconds (2168.06 seconds total)