Starting phenix.real_space_refine on Fri Aug 22 22:18:05 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512.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/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512.map" model { file = "/net/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ikh_35512/08_2025/8ikh_35512_neut.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.010 sd= 0.088 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 60 5.16 5 C 5376 2.51 5 N 1433 2.21 5 O 1534 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 8403 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1675 Classifications: {'peptide': 217} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 2, 'TRANS': 214} Chain breaks: 2 Unresolved non-hydrogen bonds: 74 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 5, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 47 Chain: "B" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 333, 2547 Classifications: {'peptide': 333} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 327} Chain breaks: 3 Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ASN:plan1': 2, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "C" Number of atoms: 406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 406 Classifications: {'peptide': 53} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 48} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "R" Number of atoms: 2076 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2076 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 7, 'TRANS': 257} Chain breaks: 3 Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 14 Chain: "S" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1671 Classifications: {'peptide': 223} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 212} Chain breaks: 3 Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 47 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 1, 'TYR:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'Q2L': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.22, per 1000 atoms: 0.26 Number of scatterers: 8403 At special positions: 0 Unit cell: (96.12, 128.16, 126.38, 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 60 16.00 O 1534 8.00 N 1433 7.00 C 5376 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.67 Conformation dependent library (CDL) restraints added in 423.5 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2042 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 13 sheets defined 37.1% alpha, 19.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.30 Creating SS restraints... Processing helix chain 'A' and resid 6 through 28 removed outlier: 3.768A pdb=" N GLU A 14 " --> pdb=" O LYS A 10 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG A 15 " --> pdb=" O ALA A 11 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER A 16 " --> pdb=" O ALA A 12 " (cutoff:3.500A) Processing helix chain 'A' and resid 46 through 54 removed outlier: 4.238A pdb=" N LYS A 51 " --> pdb=" O SER A 47 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN A 52 " --> pdb=" O THR A 48 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET A 53 " --> pdb=" O ILE A 49 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS A 54 " --> pdb=" O VAL A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 211 removed outlier: 3.701A pdb=" N TRP A 211 " --> pdb=" O ARG A 208 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 216 Processing helix chain 'A' and resid 242 through 255 Processing helix chain 'A' and resid 270 through 277 removed outlier: 3.807A pdb=" N PHE A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 278 through 281 removed outlier: 3.856A pdb=" N SER A 281 " --> pdb=" O ILE A 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 278 through 281' Processing helix chain 'A' and resid 282 through 287 Processing helix chain 'A' and resid 295 through 310 removed outlier: 3.700A pdb=" N ALA A 299 " --> pdb=" O THR A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 352 removed outlier: 3.658A pdb=" N PHE A 334 " --> pdb=" O LYS A 330 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 22 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'B' and resid 128 through 132 removed outlier: 3.721A pdb=" N GLY B 131 " --> pdb=" O THR B 128 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ASN B 132 " --> pdb=" O ARG B 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 128 through 132' Processing helix chain 'B' and resid 279 through 282 Processing helix chain 'C' and resid 8 through 23 removed outlier: 3.617A pdb=" N GLN C 18 " --> pdb=" O LYS C 14 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU C 19 " --> pdb=" O LEU C 15 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS C 20 " --> pdb=" O VAL C 16 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N MET C 21 " --> pdb=" O GLU C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 44 removed outlier: 3.707A pdb=" N ALA C 33 " --> pdb=" O LYS C 29 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N HIS C 44 " --> pdb=" O TYR C 40 " (cutoff:3.500A) Processing helix chain 'R' and resid 114 through 116 No H-bonds generated for 'chain 'R' and resid 114 through 116' Processing helix chain 'R' and resid 117 through 142 Processing helix chain 'R' and resid 150 through 172 removed outlier: 3.767A pdb=" N HIS R 154 " --> pdb=" O ARG R 150 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N TYR R 172 " --> pdb=" O VAL R 168 " (cutoff:3.500A) Processing helix chain 'R' and resid 185 through 220 removed outlier: 3.611A pdb=" N PHE R 189 " --> pdb=" O SER R 185 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE R 218 " --> pdb=" O ARG R 214 " (cutoff:3.500A) Processing helix chain 'R' and resid 223 through 228 Processing helix chain 'R' and resid 234 through 250 removed outlier: 3.546A pdb=" N TRP R 241 " --> pdb=" O PHE R 237 " (cutoff:3.500A) Processing helix chain 'R' and resid 272 through 279 Processing helix chain 'R' and resid 281 through 312 removed outlier: 4.171A pdb=" N LEU R 286 " --> pdb=" O VAL R 282 " (cutoff:3.500A) Processing helix chain 'R' and resid 336 through 366 removed outlier: 3.692A pdb=" N ARG R 340 " --> pdb=" O ARG R 336 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU R 347 " --> pdb=" O LYS R 343 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE R 348 " --> pdb=" O THR R 344 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY R 357 " --> pdb=" O ILE R 353 " (cutoff:3.500A) Proline residue: R 358 - end of helix Processing helix chain 'R' and resid 372 through 388 removed outlier: 3.987A pdb=" N MET R 384 " --> pdb=" O ALA R 380 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU R 385 " --> pdb=" O PHE R 381 " (cutoff:3.500A) Processing helix chain 'R' and resid 388 through 401 Proline residue: R 394 - end of helix removed outlier: 4.304A pdb=" N SER R 401 " --> pdb=" O TYR R 397 " (cutoff:3.500A) Processing helix chain 'R' and resid 401 through 408 removed outlier: 4.028A pdb=" N ARG R 405 " --> pdb=" O SER R 401 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 32 removed outlier: 3.509A pdb=" N PHE S 32 " --> pdb=" O PHE S 29 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 184 through 191 removed outlier: 6.230A pdb=" N VAL A 34 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N PHE A 199 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N LEU A 36 " --> pdb=" O PHE A 199 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N VAL A 201 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N LEU A 38 " --> pdb=" O VAL A 201 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA A 220 " --> pdb=" O LYS A 35 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51 removed outlier: 3.593A pdb=" N ARG B 46 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 7.204A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 104 through 105 removed outlier: 5.894A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.629A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER B 161 " --> pdb=" O THR B 165 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 removed outlier: 7.022A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N PHE B 199 " --> pdb=" O TRP B 211 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.525A pdb=" N ALA B 231 " --> pdb=" O GLY B 244 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N LEU B 252 " --> pdb=" O MET B 262 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 7.548A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 277 removed outlier: 6.324A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'S' and resid 3 through 7 removed outlier: 3.760A pdb=" N GLN S 3 " --> pdb=" O SER S 25 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ARG S 18 " --> pdb=" O MET S 83 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'S' and resid 46 through 51 removed outlier: 6.724A pdb=" N TRP S 47 " --> pdb=" O ARG S 38 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N ARG S 38 " --> pdb=" O TRP S 47 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA S 49 " --> pdb=" O TRP S 36 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 46 through 51 removed outlier: 6.724A pdb=" N TRP S 47 " --> pdb=" O ARG S 38 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N ARG S 38 " --> pdb=" O TRP S 47 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA S 49 " --> pdb=" O TRP S 36 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 144 through 148 Processing sheet with id=AB4, first strand: chain 'S' and resid 166 through 167 372 hydrogen bonds defined for protein. 1059 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.30 Time building geometry restraints manager: 0.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.30: 1336 1.30 - 1.43: 2289 1.43 - 1.56: 4856 1.56 - 1.69: 0 1.69 - 1.81: 87 Bond restraints: 8568 Sorted by residual: bond pdb=" N11 Q2L R 501 " pdb=" O12 Q2L R 501 " ideal model delta sigma weight residual 1.207 1.402 -0.195 2.00e-02 2.50e+03 9.49e+01 bond pdb=" N ARG R 145 " pdb=" CA ARG R 145 " ideal model delta sigma weight residual 1.459 1.412 0.047 1.06e-02 8.90e+03 1.98e+01 bond pdb=" CA ARG R 145 " pdb=" C ARG R 145 " ideal model delta sigma weight residual 1.524 1.494 0.030 7.00e-03 2.04e+04 1.90e+01 bond pdb=" N ASN R 256 " pdb=" CA ASN R 256 " ideal model delta sigma weight residual 1.457 1.510 -0.052 1.29e-02 6.01e+03 1.65e+01 bond pdb=" CA ASP R 272 " pdb=" CB ASP R 272 " ideal model delta sigma weight residual 1.533 1.480 0.054 1.51e-02 4.39e+03 1.26e+01 ... (remaining 8563 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.73: 11371 1.73 - 3.46: 176 3.46 - 5.19: 34 5.19 - 6.92: 19 6.92 - 8.65: 5 Bond angle restraints: 11605 Sorted by residual: angle pdb=" C SER R 144 " pdb=" N ARG R 145 " pdb=" CA ARG R 145 " ideal model delta sigma weight residual 122.44 115.29 7.15 1.19e+00 7.06e-01 3.61e+01 angle pdb=" N VAL S 48 " pdb=" CA VAL S 48 " pdb=" C VAL S 48 " ideal model delta sigma weight residual 113.71 108.67 5.04 9.50e-01 1.11e+00 2.82e+01 angle pdb=" N TRP R 279 " pdb=" CA TRP R 279 " pdb=" C TRP R 279 " ideal model delta sigma weight residual 112.57 106.96 5.61 1.13e+00 7.83e-01 2.46e+01 angle pdb=" C GLU R 273 " pdb=" N THR R 274 " pdb=" CA THR R 274 " ideal model delta sigma weight residual 120.44 114.08 6.36 1.36e+00 5.41e-01 2.19e+01 angle pdb=" C CYS R 107 " pdb=" N PHE R 108 " pdb=" CA PHE R 108 " ideal model delta sigma weight residual 121.26 113.88 7.38 1.59e+00 3.96e-01 2.16e+01 ... (remaining 11600 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.00: 4426 16.00 - 32.00: 481 32.00 - 47.99: 123 47.99 - 63.99: 19 63.99 - 79.99: 5 Dihedral angle restraints: 5054 sinusoidal: 1900 harmonic: 3154 Sorted by residual: dihedral pdb=" C ASP R 272 " pdb=" N ASP R 272 " pdb=" CA ASP R 272 " pdb=" CB ASP R 272 " ideal model delta harmonic sigma weight residual -122.60 -109.32 -13.28 0 2.50e+00 1.60e-01 2.82e+01 dihedral pdb=" N ASP R 272 " pdb=" C ASP R 272 " pdb=" CA ASP R 272 " pdb=" CB ASP R 272 " ideal model delta harmonic sigma weight residual 122.80 112.02 10.78 0 2.50e+00 1.60e-01 1.86e+01 dihedral pdb=" C LEU R 165 " pdb=" N LEU R 165 " pdb=" CA LEU R 165 " pdb=" CB LEU R 165 " ideal model delta harmonic sigma weight residual -122.60 -112.40 -10.20 0 2.50e+00 1.60e-01 1.66e+01 ... (remaining 5051 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.065: 1198 0.065 - 0.129: 139 0.129 - 0.194: 5 0.194 - 0.258: 4 0.258 - 0.323: 1 Chirality restraints: 1347 Sorted by residual: chirality pdb=" CA ASP R 272 " pdb=" N ASP R 272 " pdb=" C ASP R 272 " pdb=" CB ASP R 272 " both_signs ideal model delta sigma weight residual False 2.51 2.83 -0.32 2.00e-01 2.50e+01 2.60e+00 chirality pdb=" CA ASN R 256 " pdb=" N ASN R 256 " pdb=" C ASN R 256 " pdb=" CB ASN R 256 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.27e+00 chirality pdb=" CA CYS R 107 " pdb=" N CYS R 107 " pdb=" C CYS R 107 " pdb=" CB CYS R 107 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.20e+00 ... (remaining 1344 not shown) Planarity restraints: 1447 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU R 165 " 0.014 2.00e-02 2.50e+03 2.75e-02 7.59e+00 pdb=" C LEU R 165 " -0.048 2.00e-02 2.50e+03 pdb=" O LEU R 165 " 0.018 2.00e-02 2.50e+03 pdb=" N GLY R 166 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " -0.035 5.00e-02 4.00e+02 5.37e-02 4.61e+00 pdb=" N PRO B 236 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASN R 256 " 0.010 2.00e-02 2.50e+03 2.10e-02 4.39e+00 pdb=" C ASN R 256 " -0.036 2.00e-02 2.50e+03 pdb=" O ASN R 256 " 0.014 2.00e-02 2.50e+03 pdb=" N CYS R 257 " 0.012 2.00e-02 2.50e+03 ... (remaining 1444 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 473 2.73 - 3.28: 8073 3.28 - 3.82: 13117 3.82 - 4.36: 14548 4.36 - 4.90: 26352 Nonbonded interactions: 62563 Sorted by model distance: nonbonded pdb=" O TRP R 255 " pdb=" OD1 ASN R 256 " model vdw 2.194 3.040 nonbonded pdb=" O GLY S 8 " pdb=" OG1 THR S 115 " model vdw 2.221 3.040 nonbonded pdb=" O CYS B 103 " pdb=" NH2 ARG B 150 " model vdw 2.234 3.120 nonbonded pdb=" O LEU R 165 " pdb=" N VAL R 168 " model vdw 2.249 3.120 nonbonded pdb=" O GLY S 112 " pdb=" OG SER S 172 " model vdw 2.256 3.040 ... (remaining 62558 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: 1.210 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: 0.150 Check model and map are aligned: 0.020 Set scattering table: 0.010 Process input model: 9.280 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 12.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7116 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 0.195 8568 Z= 0.207 Angle : 0.614 8.646 11605 Z= 0.339 Chirality : 0.043 0.323 1347 Planarity : 0.003 0.054 1447 Dihedral : 14.347 79.989 3012 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 0.23 % Allowed : 0.68 % Favored : 99.10 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.29 (0.27), residues: 1057 helix: 1.72 (0.29), residues: 372 sheet: -0.17 (0.34), residues: 264 loop : -0.93 (0.30), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 313 TYR 0.009 0.001 TYR S 102 PHE 0.017 0.001 PHE S 227 TRP 0.023 0.001 TRP B 339 HIS 0.008 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00368 ( 8568) covalent geometry : angle 0.61351 (11605) hydrogen bonds : bond 0.13382 ( 369) hydrogen bonds : angle 5.29994 ( 1059) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 130 time to evaluate : 0.323 Fit side-chains REVERT: B 17 GLN cc_start: 0.8646 (tm-30) cc_final: 0.8352 (tm-30) REVERT: B 273 ILE cc_start: 0.8539 (mp) cc_final: 0.8300 (mp) REVERT: R 353 ILE cc_start: 0.7864 (tp) cc_final: 0.7597 (tp) outliers start: 2 outliers final: 1 residues processed: 132 average time/residue: 0.0898 time to fit residues: 16.6848 Evaluate side-chains 105 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 104 time to evaluate : 0.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 273 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 49 optimal weight: 4.9990 chunk 97 optimal weight: 0.0010 chunk 53 optimal weight: 4.9990 chunk 5 optimal weight: 4.9990 chunk 33 optimal weight: 4.9990 chunk 65 optimal weight: 2.9990 chunk 62 optimal weight: 5.9990 chunk 51 optimal weight: 0.9980 chunk 100 optimal weight: 4.9990 chunk 106 optimal weight: 0.9990 chunk 38 optimal weight: 8.9990 overall best weight: 1.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS A 306 GLN B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4191 r_free = 0.4191 target = 0.179864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3806 r_free = 0.3806 target = 0.143469 restraints weight = 12300.934| |-----------------------------------------------------------------------------| r_work (start): 0.3781 rms_B_bonded: 2.35 r_work: 0.3545 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work: 0.3417 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3417 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.1741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8568 Z= 0.184 Angle : 0.610 7.370 11605 Z= 0.315 Chirality : 0.044 0.215 1347 Planarity : 0.004 0.056 1447 Dihedral : 5.023 34.960 1189 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.64 % Favored : 95.36 % Rotamer: Outliers : 2.03 % Allowed : 9.02 % Favored : 88.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.05 (0.27), residues: 1057 helix: 1.33 (0.28), residues: 380 sheet: -0.15 (0.32), residues: 268 loop : -1.21 (0.30), residues: 409 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 150 TYR 0.016 0.001 TYR S 102 PHE 0.028 0.002 PHE B 199 TRP 0.018 0.002 TRP S 36 HIS 0.011 0.002 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00443 ( 8568) covalent geometry : angle 0.61019 (11605) hydrogen bonds : bond 0.04157 ( 369) hydrogen bonds : angle 4.32438 ( 1059) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 105 time to evaluate : 0.258 Fit side-chains REVERT: B 17 GLN cc_start: 0.8682 (tm-30) cc_final: 0.8228 (tm-30) REVERT: C 21 MET cc_start: 0.8733 (tpp) cc_final: 0.8159 (ttt) REVERT: R 110 VAL cc_start: 0.5397 (OUTLIER) cc_final: 0.5044 (m) REVERT: R 116 GLN cc_start: 0.6121 (OUTLIER) cc_final: 0.5415 (mp10) REVERT: S 70 ILE cc_start: 0.6906 (OUTLIER) cc_final: 0.5785 (tt) REVERT: S 151 LYS cc_start: 0.6565 (mmtm) cc_final: 0.5078 (pttt) outliers start: 18 outliers final: 12 residues processed: 115 average time/residue: 0.0794 time to fit residues: 12.7489 Evaluate side-chains 117 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 102 time to evaluate : 0.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain R residue 110 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 225 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 100 optimal weight: 1.9990 chunk 55 optimal weight: 4.9990 chunk 12 optimal weight: 0.9980 chunk 95 optimal weight: 0.9980 chunk 15 optimal weight: 10.0000 chunk 87 optimal weight: 0.9980 chunk 2 optimal weight: 0.2980 chunk 19 optimal weight: 0.0970 chunk 68 optimal weight: 0.9980 chunk 72 optimal weight: 2.9990 chunk 46 optimal weight: 0.9980 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 220 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4225 r_free = 0.4225 target = 0.183299 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3861 r_free = 0.3861 target = 0.148352 restraints weight = 12119.077| |-----------------------------------------------------------------------------| r_work (start): 0.3840 rms_B_bonded: 2.27 r_work: 0.3607 rms_B_bonded: 3.10 restraints_weight: 0.5000 r_work: 0.3477 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.3477 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 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 : 0.002 0.036 8568 Z= 0.094 Angle : 0.481 6.304 11605 Z= 0.250 Chirality : 0.040 0.161 1347 Planarity : 0.003 0.053 1447 Dihedral : 4.163 32.940 1186 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 1.92 % Allowed : 11.84 % Favored : 86.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.12 (0.27), residues: 1057 helix: 1.55 (0.28), residues: 379 sheet: -0.13 (0.33), residues: 267 loop : -1.14 (0.30), residues: 411 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 313 TYR 0.007 0.001 TYR S 102 PHE 0.013 0.001 PHE S 80 TRP 0.013 0.001 TRP R 279 HIS 0.009 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00213 ( 8568) covalent geometry : angle 0.48072 (11605) hydrogen bonds : bond 0.03062 ( 369) hydrogen bonds : angle 3.96646 ( 1059) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 110 time to evaluate : 0.190 Fit side-chains REVERT: B 17 GLN cc_start: 0.8611 (tm-30) cc_final: 0.8242 (tm-30) REVERT: C 21 MET cc_start: 0.8788 (tpp) cc_final: 0.8099 (ttt) REVERT: R 116 GLN cc_start: 0.6052 (OUTLIER) cc_final: 0.5417 (mp10) outliers start: 17 outliers final: 12 residues processed: 116 average time/residue: 0.0831 time to fit residues: 13.0532 Evaluate side-chains 114 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 101 time to evaluate : 0.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain A residue 344 ILE Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 218 MET Chi-restraints excluded: chain S residue 225 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 29 optimal weight: 1.9990 chunk 52 optimal weight: 1.9990 chunk 60 optimal weight: 8.9990 chunk 99 optimal weight: 10.0000 chunk 31 optimal weight: 0.5980 chunk 43 optimal weight: 0.0030 chunk 83 optimal weight: 7.9990 chunk 42 optimal weight: 4.9990 chunk 91 optimal weight: 6.9990 chunk 97 optimal weight: 0.0010 chunk 33 optimal weight: 1.9990 overall best weight: 0.9200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4212 r_free = 0.4212 target = 0.182099 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.146575 restraints weight = 12317.996| |-----------------------------------------------------------------------------| r_work (start): 0.3819 rms_B_bonded: 2.34 r_work: 0.3581 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3581 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 moved from start: 0.1974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8568 Z= 0.107 Angle : 0.493 8.683 11605 Z= 0.255 Chirality : 0.040 0.150 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.046 26.023 1186 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.64 % Favored : 95.36 % Rotamer: Outliers : 2.93 % Allowed : 13.75 % Favored : 83.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.08 (0.27), residues: 1057 helix: 1.49 (0.28), residues: 385 sheet: -0.15 (0.32), residues: 267 loop : -1.17 (0.31), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 313 TYR 0.008 0.001 TYR S 102 PHE 0.017 0.001 PHE B 199 TRP 0.010 0.001 TRP S 36 HIS 0.009 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00247 ( 8568) covalent geometry : angle 0.49271 (11605) hydrogen bonds : bond 0.03121 ( 369) hydrogen bonds : angle 3.84258 ( 1059) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 109 time to evaluate : 0.270 Fit side-chains REVERT: B 17 GLN cc_start: 0.8610 (tm-30) cc_final: 0.8222 (tm-30) REVERT: B 283 ARG cc_start: 0.8070 (tpt-90) cc_final: 0.7568 (tpt170) REVERT: C 21 MET cc_start: 0.8737 (tpp) cc_final: 0.7959 (ttt) REVERT: R 116 GLN cc_start: 0.6033 (OUTLIER) cc_final: 0.5416 (mp10) REVERT: S 34 MET cc_start: 0.6658 (OUTLIER) cc_final: 0.6314 (ttt) REVERT: S 151 LYS cc_start: 0.6639 (mmtm) cc_final: 0.4981 (pttt) outliers start: 26 outliers final: 17 residues processed: 123 average time/residue: 0.0870 time to fit residues: 14.5715 Evaluate side-chains 126 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 107 time to evaluate : 0.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 344 ILE Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 101 MET Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 60 optimal weight: 9.9990 chunk 52 optimal weight: 4.9990 chunk 89 optimal weight: 0.6980 chunk 73 optimal weight: 3.9990 chunk 97 optimal weight: 0.5980 chunk 95 optimal weight: 1.9990 chunk 34 optimal weight: 8.9990 chunk 17 optimal weight: 0.5980 chunk 94 optimal weight: 0.9990 chunk 47 optimal weight: 0.0770 chunk 41 optimal weight: 0.8980 overall best weight: 0.5738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4227 r_free = 0.4227 target = 0.183489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.148449 restraints weight = 12272.850| |-----------------------------------------------------------------------------| r_work (start): 0.3837 rms_B_bonded: 2.44 r_work: 0.3594 rms_B_bonded: 3.30 restraints_weight: 0.5000 r_work (final): 0.3594 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7582 moved from start: 0.2013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 8568 Z= 0.090 Angle : 0.472 7.130 11605 Z= 0.244 Chirality : 0.040 0.153 1347 Planarity : 0.003 0.051 1447 Dihedral : 3.881 21.883 1186 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 3.16 % Allowed : 14.66 % Favored : 82.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.18 (0.27), residues: 1057 helix: 1.60 (0.28), residues: 385 sheet: -0.10 (0.33), residues: 265 loop : -1.14 (0.31), residues: 407 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 313 TYR 0.007 0.001 TYR R 296 PHE 0.015 0.001 PHE S 80 TRP 0.007 0.001 TRP S 36 HIS 0.009 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00200 ( 8568) covalent geometry : angle 0.47186 (11605) hydrogen bonds : bond 0.02818 ( 369) hydrogen bonds : angle 3.71722 ( 1059) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 113 time to evaluate : 0.315 Fit side-chains REVERT: B 17 GLN cc_start: 0.8630 (tm-30) cc_final: 0.8240 (tm-30) REVERT: B 283 ARG cc_start: 0.8023 (tpt-90) cc_final: 0.7551 (tpt170) REVERT: C 21 MET cc_start: 0.8766 (tpp) cc_final: 0.7956 (ttt) REVERT: C 47 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7374 (pm20) REVERT: S 34 MET cc_start: 0.6651 (OUTLIER) cc_final: 0.6308 (ttt) REVERT: S 70 ILE cc_start: 0.6627 (OUTLIER) cc_final: 0.5552 (tt) outliers start: 28 outliers final: 17 residues processed: 127 average time/residue: 0.0806 time to fit residues: 14.0347 Evaluate side-chains 125 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 105 time to evaluate : 0.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 101 MET Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 59 optimal weight: 7.9990 chunk 7 optimal weight: 0.0870 chunk 54 optimal weight: 6.9990 chunk 98 optimal weight: 9.9990 chunk 73 optimal weight: 8.9990 chunk 103 optimal weight: 10.0000 chunk 104 optimal weight: 9.9990 chunk 42 optimal weight: 3.9990 chunk 55 optimal weight: 0.1980 chunk 36 optimal weight: 4.9990 chunk 97 optimal weight: 2.9990 overall best weight: 2.4564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS A 306 GLN B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4154 r_free = 0.4154 target = 0.176406 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3771 r_free = 0.3771 target = 0.140715 restraints weight = 12215.642| |-----------------------------------------------------------------------------| r_work (start): 0.3752 rms_B_bonded: 2.26 r_work: 0.3509 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3378 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.3378 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 moved from start: 0.2731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 8568 Z= 0.206 Angle : 0.608 8.696 11605 Z= 0.316 Chirality : 0.043 0.164 1347 Planarity : 0.004 0.049 1447 Dihedral : 4.647 23.807 1186 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 3.27 % Allowed : 16.69 % Favored : 80.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.21 (0.27), residues: 1057 helix: 1.40 (0.28), residues: 380 sheet: -0.36 (0.31), residues: 270 loop : -1.44 (0.30), residues: 407 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 313 TYR 0.013 0.002 TYR B 264 PHE 0.028 0.002 PHE B 199 TRP 0.014 0.002 TRP S 36 HIS 0.012 0.002 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00499 ( 8568) covalent geometry : angle 0.60777 (11605) hydrogen bonds : bond 0.04292 ( 369) hydrogen bonds : angle 4.23011 ( 1059) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 108 time to evaluate : 0.270 Fit side-chains REVERT: B 17 GLN cc_start: 0.8596 (tm-30) cc_final: 0.8218 (tm-30) REVERT: C 21 MET cc_start: 0.8834 (tpp) cc_final: 0.8024 (ttt) REVERT: R 116 GLN cc_start: 0.6231 (OUTLIER) cc_final: 0.5671 (mp10) REVERT: S 34 MET cc_start: 0.7062 (OUTLIER) cc_final: 0.6831 (ttt) REVERT: S 58 ILE cc_start: 0.8955 (mm) cc_final: 0.8514 (mt) REVERT: S 70 ILE cc_start: 0.6934 (OUTLIER) cc_final: 0.5767 (tt) REVERT: S 90 ASP cc_start: 0.7753 (m-30) cc_final: 0.7381 (m-30) REVERT: S 151 LYS cc_start: 0.6854 (mmtm) cc_final: 0.5439 (pttt) outliers start: 29 outliers final: 20 residues processed: 122 average time/residue: 0.0802 time to fit residues: 13.5197 Evaluate side-chains 127 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 104 time to evaluate : 0.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain A residue 344 ILE Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 273 GLU Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain R residue 384 MET Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 106 optimal weight: 4.9990 chunk 24 optimal weight: 10.0000 chunk 66 optimal weight: 20.0000 chunk 28 optimal weight: 1.9990 chunk 44 optimal weight: 0.9980 chunk 98 optimal weight: 3.9990 chunk 50 optimal weight: 0.4980 chunk 32 optimal weight: 2.9990 chunk 75 optimal weight: 3.9990 chunk 61 optimal weight: 5.9990 chunk 56 optimal weight: 2.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS B 142 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 82 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4148 r_free = 0.4148 target = 0.175935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.141478 restraints weight = 12440.228| |-----------------------------------------------------------------------------| r_work (start): 0.3756 rms_B_bonded: 2.29 r_work: 0.3515 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3388 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.3388 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.2889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 8568 Z= 0.162 Angle : 0.557 8.340 11605 Z= 0.289 Chirality : 0.042 0.149 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.496 24.603 1186 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % Rotamer: Outliers : 3.04 % Allowed : 17.25 % Favored : 79.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.29 (0.26), residues: 1057 helix: 1.36 (0.28), residues: 381 sheet: -0.45 (0.31), residues: 270 loop : -1.47 (0.30), residues: 406 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 313 TYR 0.009 0.001 TYR B 264 PHE 0.025 0.002 PHE B 199 TRP 0.014 0.002 TRP S 47 HIS 0.011 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00388 ( 8568) covalent geometry : angle 0.55686 (11605) hydrogen bonds : bond 0.03830 ( 369) hydrogen bonds : angle 4.07818 ( 1059) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 104 time to evaluate : 0.232 Fit side-chains REVERT: B 17 GLN cc_start: 0.8610 (tm-30) cc_final: 0.8185 (tm-30) REVERT: B 234 PHE cc_start: 0.8785 (OUTLIER) cc_final: 0.8349 (m-80) REVERT: B 255 LEU cc_start: 0.7775 (mt) cc_final: 0.7521 (mp) REVERT: B 283 ARG cc_start: 0.8286 (tpt-90) cc_final: 0.7808 (tpt170) REVERT: C 21 MET cc_start: 0.8821 (tpp) cc_final: 0.8012 (ttt) REVERT: R 116 GLN cc_start: 0.6291 (OUTLIER) cc_final: 0.5724 (mp10) REVERT: S 34 MET cc_start: 0.7069 (OUTLIER) cc_final: 0.6736 (ttt) REVERT: S 70 ILE cc_start: 0.7026 (OUTLIER) cc_final: 0.5888 (tt) REVERT: S 90 ASP cc_start: 0.7809 (m-30) cc_final: 0.7429 (m-30) REVERT: S 151 LYS cc_start: 0.6956 (mmtm) cc_final: 0.5595 (pttt) REVERT: S 222 GLU cc_start: 0.7149 (mt-10) cc_final: 0.6632 (tt0) outliers start: 27 outliers final: 19 residues processed: 122 average time/residue: 0.0821 time to fit residues: 13.6489 Evaluate side-chains 125 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 102 time to evaluate : 0.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 344 ILE Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 46 optimal weight: 4.9990 chunk 41 optimal weight: 1.9990 chunk 25 optimal weight: 3.9990 chunk 95 optimal weight: 0.6980 chunk 12 optimal weight: 3.9990 chunk 26 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 78 optimal weight: 7.9990 chunk 28 optimal weight: 0.5980 chunk 106 optimal weight: 4.9990 chunk 38 optimal weight: 2.9990 overall best weight: 1.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4154 r_free = 0.4154 target = 0.176592 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.141486 restraints weight = 12202.495| |-----------------------------------------------------------------------------| r_work (start): 0.3758 rms_B_bonded: 2.30 r_work: 0.3524 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work: 0.3396 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.3396 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.3004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8568 Z= 0.138 Angle : 0.545 8.474 11605 Z= 0.280 Chirality : 0.041 0.159 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.348 23.044 1186 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.49 % Favored : 94.51 % Rotamer: Outliers : 2.82 % Allowed : 18.04 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.20 (0.26), residues: 1057 helix: 1.43 (0.28), residues: 381 sheet: -0.44 (0.31), residues: 273 loop : -1.39 (0.30), residues: 403 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 313 TYR 0.009 0.001 TYR R 296 PHE 0.023 0.001 PHE B 199 TRP 0.015 0.001 TRP S 36 HIS 0.010 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00331 ( 8568) covalent geometry : angle 0.54468 (11605) hydrogen bonds : bond 0.03566 ( 369) hydrogen bonds : angle 3.96947 ( 1059) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 102 time to evaluate : 0.298 Fit side-chains REVERT: B 17 GLN cc_start: 0.8639 (tm-30) cc_final: 0.8256 (tm-30) REVERT: B 101 MET cc_start: 0.9082 (mtt) cc_final: 0.8858 (mtt) REVERT: B 234 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8304 (m-80) REVERT: B 255 LEU cc_start: 0.7845 (mt) cc_final: 0.7645 (mp) REVERT: B 283 ARG cc_start: 0.8358 (tpt-90) cc_final: 0.7887 (tpt170) REVERT: C 21 MET cc_start: 0.8837 (tpp) cc_final: 0.8010 (ttt) REVERT: R 116 GLN cc_start: 0.6180 (OUTLIER) cc_final: 0.5617 (mp10) REVERT: S 34 MET cc_start: 0.6994 (OUTLIER) cc_final: 0.6683 (ttt) REVERT: S 70 ILE cc_start: 0.7039 (OUTLIER) cc_final: 0.5886 (tt) REVERT: S 90 ASP cc_start: 0.7773 (m-30) cc_final: 0.7490 (m-30) REVERT: S 151 LYS cc_start: 0.7071 (mmtm) cc_final: 0.5838 (pttt) REVERT: S 222 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6655 (tt0) outliers start: 25 outliers final: 20 residues processed: 117 average time/residue: 0.0883 time to fit residues: 14.1176 Evaluate side-chains 126 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 102 time to evaluate : 0.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 344 ILE Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 186 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain R residue 403 ASP Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 39 optimal weight: 0.6980 chunk 88 optimal weight: 3.9990 chunk 95 optimal weight: 1.9990 chunk 69 optimal weight: 0.5980 chunk 46 optimal weight: 4.9990 chunk 63 optimal weight: 0.1980 chunk 66 optimal weight: 20.0000 chunk 104 optimal weight: 8.9990 chunk 94 optimal weight: 2.9990 chunk 68 optimal weight: 2.9990 chunk 42 optimal weight: 0.8980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4170 r_free = 0.4170 target = 0.178285 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.143702 restraints weight = 12294.374| |-----------------------------------------------------------------------------| r_work (start): 0.3782 rms_B_bonded: 2.22 r_work: 0.3557 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work: 0.3432 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3432 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.2965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 8568 Z= 0.107 Angle : 0.513 8.575 11605 Z= 0.265 Chirality : 0.040 0.155 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.137 22.478 1186 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 2.48 % Allowed : 17.93 % Favored : 79.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.08 (0.27), residues: 1057 helix: 1.58 (0.28), residues: 379 sheet: -0.39 (0.31), residues: 273 loop : -1.36 (0.30), residues: 405 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 313 TYR 0.008 0.001 TYR R 296 PHE 0.016 0.001 PHE B 199 TRP 0.013 0.001 TRP S 36 HIS 0.010 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00248 ( 8568) covalent geometry : angle 0.51310 (11605) hydrogen bonds : bond 0.03148 ( 369) hydrogen bonds : angle 3.83173 ( 1059) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 103 time to evaluate : 0.427 Fit side-chains REVERT: B 17 GLN cc_start: 0.8603 (tm-30) cc_final: 0.8192 (tm-30) REVERT: B 234 PHE cc_start: 0.8657 (OUTLIER) cc_final: 0.8186 (m-80) REVERT: B 255 LEU cc_start: 0.7755 (mt) cc_final: 0.7509 (mp) REVERT: B 270 ILE cc_start: 0.8338 (OUTLIER) cc_final: 0.8112 (mm) REVERT: B 283 ARG cc_start: 0.8281 (tpt-90) cc_final: 0.7751 (tpt170) REVERT: C 21 MET cc_start: 0.8848 (tpp) cc_final: 0.8039 (ttt) REVERT: R 116 GLN cc_start: 0.6137 (OUTLIER) cc_final: 0.5590 (mp10) REVERT: S 34 MET cc_start: 0.6989 (OUTLIER) cc_final: 0.6672 (ttt) REVERT: S 70 ILE cc_start: 0.6885 (OUTLIER) cc_final: 0.5796 (tt) REVERT: S 90 ASP cc_start: 0.7743 (m-30) cc_final: 0.7450 (m-30) REVERT: S 151 LYS cc_start: 0.6981 (mmtm) cc_final: 0.5752 (pttt) REVERT: S 222 GLU cc_start: 0.7051 (mt-10) cc_final: 0.6621 (tt0) outliers start: 22 outliers final: 16 residues processed: 115 average time/residue: 0.0924 time to fit residues: 14.7551 Evaluate side-chains 122 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 101 time to evaluate : 0.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 82 optimal weight: 5.9990 chunk 28 optimal weight: 0.9990 chunk 44 optimal weight: 5.9990 chunk 26 optimal weight: 0.1980 chunk 70 optimal weight: 2.9990 chunk 97 optimal weight: 0.7980 chunk 74 optimal weight: 0.8980 chunk 3 optimal weight: 4.9990 chunk 37 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 91 optimal weight: 3.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4168 r_free = 0.4168 target = 0.177645 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.143026 restraints weight = 12207.622| |-----------------------------------------------------------------------------| r_work (start): 0.3773 rms_B_bonded: 2.42 r_work: 0.3533 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3533 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 moved from start: 0.3060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8568 Z= 0.124 Angle : 0.534 8.322 11605 Z= 0.276 Chirality : 0.040 0.157 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.173 23.515 1186 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 7.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 2.71 % Allowed : 17.93 % Favored : 79.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.09 (0.26), residues: 1057 helix: 1.59 (0.28), residues: 378 sheet: -0.38 (0.31), residues: 268 loop : -1.39 (0.30), residues: 411 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 313 TYR 0.008 0.001 TYR S 161 PHE 0.019 0.001 PHE B 199 TRP 0.013 0.001 TRP S 36 HIS 0.010 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00292 ( 8568) covalent geometry : angle 0.53385 (11605) hydrogen bonds : bond 0.03334 ( 369) hydrogen bonds : angle 3.86081 ( 1059) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2114 Ramachandran restraints generated. 1057 Oldfield, 0 Emsley, 1057 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 104 time to evaluate : 0.297 Fit side-chains REVERT: B 17 GLN cc_start: 0.8649 (tm-30) cc_final: 0.8234 (tm-30) REVERT: B 234 PHE cc_start: 0.8652 (OUTLIER) cc_final: 0.8219 (m-80) REVERT: B 270 ILE cc_start: 0.8192 (OUTLIER) cc_final: 0.7982 (mm) REVERT: B 283 ARG cc_start: 0.8139 (tpt-90) cc_final: 0.7674 (tpt170) REVERT: C 21 MET cc_start: 0.8783 (tpp) cc_final: 0.7990 (ttt) REVERT: R 116 GLN cc_start: 0.6198 (OUTLIER) cc_final: 0.5578 (mp10) REVERT: S 34 MET cc_start: 0.6724 (OUTLIER) cc_final: 0.6395 (ttt) REVERT: S 70 ILE cc_start: 0.6928 (OUTLIER) cc_final: 0.5826 (tt) REVERT: S 90 ASP cc_start: 0.7714 (m-30) cc_final: 0.7453 (m-30) REVERT: S 151 LYS cc_start: 0.7143 (mmtm) cc_final: 0.5968 (pttt) outliers start: 24 outliers final: 17 residues processed: 119 average time/residue: 0.0794 time to fit residues: 13.0421 Evaluate side-chains 124 residues out of total 938 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 102 time to evaluate : 0.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 318 LEU Chi-restraints excluded: chain C residue 30 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain R residue 116 GLN Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain R residue 249 VAL Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain S residue 34 MET Chi-restraints excluded: chain S residue 48 VAL Chi-restraints excluded: chain S residue 70 ILE Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 201 THR Chi-restraints excluded: chain S residue 218 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 33 optimal weight: 0.9980 chunk 90 optimal weight: 1.9990 chunk 14 optimal weight: 5.9990 chunk 101 optimal weight: 0.9990 chunk 49 optimal weight: 1.9990 chunk 65 optimal weight: 4.9990 chunk 72 optimal weight: 3.9990 chunk 104 optimal weight: 9.9990 chunk 98 optimal weight: 0.4980 chunk 73 optimal weight: 5.9990 chunk 94 optimal weight: 4.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 91 HIS ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4164 r_free = 0.4164 target = 0.177345 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.142782 restraints weight = 12215.334| |-----------------------------------------------------------------------------| r_work (start): 0.3771 rms_B_bonded: 2.30 r_work: 0.3543 rms_B_bonded: 3.04 restraints_weight: 0.5000 r_work: 0.3415 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3415 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.3147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8568 Z= 0.129 Angle : 0.541 8.505 11605 Z= 0.278 Chirality : 0.041 0.157 1347 Planarity : 0.003 0.050 1447 Dihedral : 4.225 24.164 1186 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 2.82 % Allowed : 18.26 % Favored : 78.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.10 (0.26), residues: 1057 helix: 1.60 (0.28), residues: 378 sheet: -0.37 (0.31), residues: 266 loop : -1.40 (0.29), residues: 413 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 313 TYR 0.009 0.001 TYR R 296 PHE 0.019 0.001 PHE B 199 TRP 0.013 0.001 TRP S 36 HIS 0.010 0.001 HIS R 154 Details of bonding type rmsd covalent geometry : bond 0.00307 ( 8568) covalent geometry : angle 0.54050 (11605) hydrogen bonds : bond 0.03433 ( 369) hydrogen bonds : angle 3.87795 ( 1059) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2238.17 seconds wall clock time: 38 minutes 54.46 seconds (2334.46 seconds total)