Starting phenix.real_space_refine on Mon Aug 5 09:12:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uop_42435/08_2024/8uop_42435.cif" } resolution = 3.8 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= 0.022 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: 5 Type Number sf(0) Gaussians S 22 5.16 5 C 4182 2.51 5 N 1122 2.21 5 O 1318 1.98 5 H 6544 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 162": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 204": "OD1" <-> "OD2" Residue "A PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 297": "OE1" <-> "OE2" Residue "A PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 408": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 204": "OD1" <-> "OD2" Residue "B PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 376": "OE1" <-> "OE2" Residue "B ASP 384": "OD1" <-> "OD2" Residue "B TYR 424": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 430": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 13188 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 6594 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 6594 Classifications: {'peptide': 436} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 11, 'TRANS': 424} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 21 Chain: "B" Number of atoms: 6594 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 6594 Classifications: {'peptide': 436} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 11, 'TRANS': 424} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 21 Time building chain proxies: 6.81, per 1000 atoms: 0.52 Number of scatterers: 13188 At special positions: 0 Unit cell: (99.176, 76.538, 89.474, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 22 16.00 O 1318 8.00 N 1122 7.00 C 4182 6.00 H 6544 1.00 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 - 3.50 Amino acid : False - 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: 11.18 Conformation dependent library (CDL) restraints added in 1.7 seconds 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1564 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 6 sheets defined 40.9% alpha, 10.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.24 Creating SS restraints... Processing helix chain 'A' and resid 64 through 73 Processing helix chain 'A' and resid 74 through 78 Processing helix chain 'A' and resid 86 through 92 Processing helix chain 'A' and resid 93 through 99 removed outlier: 4.030A pdb=" N LEU A 97 " --> pdb=" O ALA A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 120 removed outlier: 3.731A pdb=" N VAL A 118 " --> pdb=" O VAL A 114 " (cutoff:3.500A) Processing helix chain 'A' and resid 121 through 126 Processing helix chain 'A' and resid 129 through 134 Processing helix chain 'A' and resid 153 through 156 removed outlier: 3.768A pdb=" N SER A 156 " --> pdb=" O GLY A 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 153 through 156' Processing helix chain 'A' and resid 176 through 197 removed outlier: 4.340A pdb=" N ARG A 180 " --> pdb=" O LYS A 176 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N VAL A 185 " --> pdb=" O TRP A 181 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N PHE A 186 " --> pdb=" O GLY A 182 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N HIS A 187 " --> pdb=" O ALA A 183 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA A 188 " --> pdb=" O GLU A 184 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE A 192 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLU A 195 " --> pdb=" O LYS A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 230 removed outlier: 3.892A pdb=" N LEU A 223 " --> pdb=" O VAL A 219 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ILE A 226 " --> pdb=" O ILE A 222 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 250 Processing helix chain 'A' and resid 271 through 286 removed outlier: 4.555A pdb=" N VAL A 276 " --> pdb=" O SER A 272 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ASP A 277 " --> pdb=" O ALA A 273 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N TYR A 278 " --> pdb=" O GLU A 274 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU A 279 " --> pdb=" O GLN A 275 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASN A 284 " --> pdb=" O GLU A 280 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LYS A 285 " --> pdb=" O GLU A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 305 through 310 Processing helix chain 'A' and resid 325 through 335 removed outlier: 3.618A pdb=" N GLU A 335 " --> pdb=" O ARG A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 349 Processing helix chain 'A' and resid 350 through 364 Processing helix chain 'A' and resid 380 through 389 removed outlier: 3.826A pdb=" N ASP A 384 " --> pdb=" O SER A 380 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ILE A 385 " --> pdb=" O THR A 381 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ALA A 386 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL A 387 " --> pdb=" O ALA A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 416 removed outlier: 4.837A pdb=" N LYS A 407 " --> pdb=" O ASP A 403 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N TYR A 408 " --> pdb=" O ARG A 404 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ARG A 413 " --> pdb=" O ASN A 409 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ILE A 414 " --> pdb=" O GLN A 410 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 429 Processing helix chain 'B' and resid 64 through 73 removed outlier: 3.856A pdb=" N ASN B 70 " --> pdb=" O LYS B 66 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N VAL B 71 " --> pdb=" O ALA B 67 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 99 removed outlier: 3.538A pdb=" N ILE B 90 " --> pdb=" O ASP B 86 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA B 93 " --> pdb=" O ALA B 89 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N MET B 94 " --> pdb=" O ILE B 90 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ILE B 95 " --> pdb=" O ASP B 91 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ALA B 96 " --> pdb=" O ARG B 92 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LEU B 97 " --> pdb=" O ALA B 93 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASP B 98 " --> pdb=" O MET B 94 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 124 removed outlier: 3.656A pdb=" N SER B 115 " --> pdb=" O ILE B 111 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ALA B 122 " --> pdb=" O VAL B 118 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA B 123 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP B 124 " --> pdb=" O ARG B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 134 removed outlier: 4.098A pdb=" N LEU B 134 " --> pdb=" O TYR B 131 " (cutoff:3.500A) Processing helix chain 'B' and resid 153 through 156 Processing helix chain 'B' and resid 174 through 188 removed outlier: 5.006A pdb=" N ARG B 180 " --> pdb=" O LYS B 176 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N TRP B 181 " --> pdb=" O GLU B 177 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY B 182 " --> pdb=" O GLY B 178 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA B 183 " --> pdb=" O LEU B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 196 Processing helix chain 'B' and resid 214 through 218 Processing helix chain 'B' and resid 219 through 228 removed outlier: 3.619A pdb=" N LYS B 224 " --> pdb=" O GLU B 220 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ALA B 225 " --> pdb=" O THR B 221 " (cutoff:3.500A) Processing helix chain 'B' and resid 271 through 285 removed outlier: 3.803A pdb=" N LEU B 282 " --> pdb=" O TYR B 278 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 306 removed outlier: 3.791A pdb=" N VAL B 305 " --> pdb=" O ASP B 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU B 306 " --> pdb=" O GLY B 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 301 through 306' Processing helix chain 'B' and resid 325 through 336 removed outlier: 4.176A pdb=" N ILE B 333 " --> pdb=" O LEU B 329 " (cutoff:3.500A) Processing helix chain 'B' and resid 344 through 348 removed outlier: 3.555A pdb=" N ILE B 348 " --> pdb=" O VAL B 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 363 Processing helix chain 'B' and resid 380 through 389 Processing helix chain 'B' and resid 401 through 419 removed outlier: 3.640A pdb=" N LYS B 407 " --> pdb=" O ASP B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 425 through 430 Processing sheet with id=AA1, first strand: chain 'A' and resid 6 through 7 Processing sheet with id=AA2, first strand: chain 'A' and resid 10 through 14 removed outlier: 3.641A pdb=" N ASN A 18 " --> pdb=" O ASP A 14 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU A 21 " --> pdb=" O VAL A 37 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 144 through 151 removed outlier: 6.480A pdb=" N ASN A 148 " --> pdb=" O ILE A 167 " (cutoff:3.500A) removed outlier: 7.526A pdb=" N ILE A 167 " --> pdb=" O ASN A 148 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ILE A 150 " --> pdb=" O PHE A 165 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLU A 164 " --> pdb=" O ASP A 243 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N ILE A 240 " --> pdb=" O ILE A 289 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N ILE A 291 " --> pdb=" O ILE A 240 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N PHE A 242 " --> pdb=" O ILE A 291 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N ILE A 289 " --> pdb=" O GLN A 315 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N VAL A 317 " --> pdb=" O ILE A 289 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ILE A 291 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N LEU A 316 " --> pdb=" O SER A 340 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N LEU A 342 " --> pdb=" O LEU A 316 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N GLY A 318 " --> pdb=" O LEU A 342 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA A 368 " --> pdb=" O GLN A 393 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N LYS A 395 " --> pdb=" O ALA A 368 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VAL A 370 " --> pdb=" O LYS A 395 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N THR A 144 " --> pdb=" O ILE A 394 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 8 through 12 Processing sheet with id=AA5, first strand: chain 'B' and resid 239 through 243 removed outlier: 4.523A pdb=" N MET B 239 " --> pdb=" O MET B 168 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET B 168 " --> pdb=" O MET B 239 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU B 164 " --> pdb=" O ASP B 243 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N PHE B 165 " --> pdb=" O ILE B 149 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN B 393 " --> pdb=" O ALA B 368 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N ILE B 341 " --> pdb=" O VAL B 369 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N SER B 371 " --> pdb=" O ILE B 341 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 290 through 292 removed outlier: 6.673A pdb=" N ILE B 291 " --> pdb=" O VAL B 317 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 206 hydrogen bonds defined for protein. 555 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: 4.40 Time building geometry restraints manager: 11.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 6542 1.03 - 1.23: 6 1.23 - 1.42: 2788 1.42 - 1.62: 3916 1.62 - 1.81: 42 Bond restraints: 13294 Sorted by residual: bond pdb=" C TYR A 286 " pdb=" N PRO A 287 " ideal model delta sigma weight residual 1.332 1.363 -0.031 1.34e-02 5.57e+03 5.46e+00 bond pdb=" CA TYR A 286 " pdb=" CB TYR A 286 " ideal model delta sigma weight residual 1.528 1.559 -0.031 1.41e-02 5.03e+03 4.91e+00 bond pdb=" CB ASP B 299 " pdb=" CG ASP B 299 " ideal model delta sigma weight residual 1.516 1.571 -0.055 2.50e-02 1.60e+03 4.76e+00 bond pdb=" CA ASN A 236 " pdb=" CB ASN A 236 " ideal model delta sigma weight residual 1.530 1.560 -0.030 1.39e-02 5.18e+03 4.60e+00 bond pdb=" N MET B 168 " pdb=" CA MET B 168 " ideal model delta sigma weight residual 1.453 1.469 -0.015 9.20e-03 1.18e+04 2.83e+00 ... (remaining 13289 not shown) Histogram of bond angle deviations from ideal: 98.33 - 105.48: 102 105.48 - 112.63: 15384 112.63 - 119.78: 3726 119.78 - 126.93: 4762 126.93 - 134.08: 48 Bond angle restraints: 24022 Sorted by residual: angle pdb=" N ASP B 6 " pdb=" CA ASP B 6 " pdb=" C ASP B 6 " ideal model delta sigma weight residual 108.46 114.83 -6.37 1.51e+00 4.39e-01 1.78e+01 angle pdb=" N VAL B 421 " pdb=" CA VAL B 421 " pdb=" C VAL B 421 " ideal model delta sigma weight residual 106.21 110.24 -4.03 1.07e+00 8.73e-01 1.42e+01 angle pdb=" N ALA B 48 " pdb=" CA ALA B 48 " pdb=" C ALA B 48 " ideal model delta sigma weight residual 110.70 105.07 5.63 1.55e+00 4.16e-01 1.32e+01 angle pdb=" N LEU B 97 " pdb=" CA LEU B 97 " pdb=" C LEU B 97 " ideal model delta sigma weight residual 113.18 108.37 4.81 1.33e+00 5.65e-01 1.31e+01 angle pdb=" N THR B 200 " pdb=" CA THR B 200 " pdb=" C THR B 200 " ideal model delta sigma weight residual 107.57 114.21 -6.64 1.94e+00 2.66e-01 1.17e+01 ... (remaining 24017 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.46: 5396 17.46 - 34.91: 568 34.91 - 52.37: 182 52.37 - 69.83: 55 69.83 - 87.29: 11 Dihedral angle restraints: 6212 sinusoidal: 3390 harmonic: 2822 Sorted by residual: dihedral pdb=" CA GLU A 235 " pdb=" C GLU A 235 " pdb=" N ASN A 236 " pdb=" CA ASN A 236 " ideal model delta harmonic sigma weight residual 180.00 149.98 30.02 0 5.00e+00 4.00e-02 3.60e+01 dihedral pdb=" CA ALA B 228 " pdb=" C ALA B 228 " pdb=" N ALA B 229 " pdb=" CA ALA B 229 " ideal model delta harmonic sigma weight residual 180.00 150.71 29.29 0 5.00e+00 4.00e-02 3.43e+01 dihedral pdb=" CA ALA B 225 " pdb=" C ALA B 225 " pdb=" N ILE B 226 " pdb=" CA ILE B 226 " ideal model delta harmonic sigma weight residual 180.00 153.57 26.43 0 5.00e+00 4.00e-02 2.79e+01 ... (remaining 6209 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 646 0.036 - 0.072: 267 0.072 - 0.109: 87 0.109 - 0.145: 23 0.145 - 0.181: 3 Chirality restraints: 1026 Sorted by residual: chirality pdb=" CB VAL A 219 " pdb=" CA VAL A 219 " pdb=" CG1 VAL A 219 " pdb=" CG2 VAL A 219 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 8.18e-01 chirality pdb=" CG LEU B 198 " pdb=" CB LEU B 198 " pdb=" CD1 LEU B 198 " pdb=" CD2 LEU B 198 " both_signs ideal model delta sigma weight residual False -2.59 -2.44 -0.15 2.00e-01 2.50e+01 5.87e-01 chirality pdb=" CA ILE A 288 " pdb=" N ILE A 288 " pdb=" C ILE A 288 " pdb=" CB ILE A 288 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.33e-01 ... (remaining 1023 not shown) Planarity restraints: 2046 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA B 225 " 0.013 2.00e-02 2.50e+03 2.56e-02 6.53e+00 pdb=" C ALA B 225 " -0.044 2.00e-02 2.50e+03 pdb=" O ALA B 225 " 0.016 2.00e-02 2.50e+03 pdb=" N ILE B 226 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 286 " 0.020 2.00e-02 2.50e+03 1.21e-02 4.39e+00 pdb=" CG TYR A 286 " -0.033 2.00e-02 2.50e+03 pdb=" CD1 TYR A 286 " -0.000 2.00e-02 2.50e+03 pdb=" CD2 TYR A 286 " 0.006 2.00e-02 2.50e+03 pdb=" CE1 TYR A 286 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR A 286 " 0.009 2.00e-02 2.50e+03 pdb=" CZ TYR A 286 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR A 286 " -0.002 2.00e-02 2.50e+03 pdb=" HD1 TYR A 286 " 0.002 2.00e-02 2.50e+03 pdb=" HD2 TYR A 286 " -0.009 2.00e-02 2.50e+03 pdb=" HE1 TYR A 286 " 0.001 2.00e-02 2.50e+03 pdb=" HE2 TYR A 286 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU B 193 " 0.010 2.00e-02 2.50e+03 1.93e-02 3.71e+00 pdb=" C LEU B 193 " -0.033 2.00e-02 2.50e+03 pdb=" O LEU B 193 " 0.012 2.00e-02 2.50e+03 pdb=" N LYS B 194 " 0.011 2.00e-02 2.50e+03 ... (remaining 2043 not shown) Histogram of nonbonded interaction distances: 1.46 - 2.09: 348 2.09 - 2.72: 22698 2.72 - 3.34: 37656 3.34 - 3.97: 45929 3.97 - 4.60: 72127 Nonbonded interactions: 178758 Sorted by model distance: nonbonded pdb=" HH TYR B 257 " pdb=" OD2 ASP B 299 " model vdw 1.459 2.450 nonbonded pdb=" H ASP B 293 " pdb=" O VAL B 317 " model vdw 1.486 2.450 nonbonded pdb=" OG SER B 246 " pdb=" H MET B 295 " model vdw 1.530 2.450 nonbonded pdb=" O ASN B 298 " pdb=" H TRP B 300 " model vdw 1.555 2.450 nonbonded pdb="HH11 ARG B 180 " pdb=" OE2 GLU B 184 " model vdw 1.573 2.450 ... (remaining 178753 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.050 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: 0.220 Extract box with map and model: 0.560 Check model and map are aligned: 0.100 Set scattering table: 0.130 Process input model: 46.480 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.1503 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 6750 Z= 0.304 Angle : 0.905 9.735 9128 Z= 0.547 Chirality : 0.045 0.181 1026 Planarity : 0.005 0.055 1198 Dihedral : 16.453 87.286 2470 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 17.97 Ramachandran Plot: Outliers : 0.69 % Allowed : 15.67 % Favored : 83.64 % Rotamer: Outliers : 0.73 % Allowed : 17.45 % Favored : 81.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -3.60 (0.25), residues: 868 helix: -1.37 (0.30), residues: 264 sheet: -2.50 (0.61), residues: 64 loop : -3.09 (0.24), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.005 TRP A 300 HIS 0.009 0.002 HIS B 0 PHE 0.018 0.003 PHE A 175 TYR 0.034 0.003 TYR A 286 ARG 0.010 0.001 ARG A 309 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 90 time to evaluate : 0.905 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 131 TYR cc_start: 0.0860 (p90) cc_final: 0.0132 (p90) REVERT: A 359 GLU cc_start: 0.1655 (tm-30) cc_final: -0.0744 (mt-10) REVERT: B 6 ASP cc_start: 0.5409 (p0) cc_final: 0.5123 (p0) REVERT: B 92 ARG cc_start: 0.3431 (mmt180) cc_final: 0.2180 (tpt90) REVERT: B 239 MET cc_start: 0.2235 (mmp) cc_final: 0.1922 (mmt) REVERT: B 360 MET cc_start: 0.0955 (tpt) cc_final: 0.0245 (mtp) outliers start: 5 outliers final: 2 residues processed: 95 average time/residue: 0.4083 time to fit residues: 51.5689 Evaluate side-chains 68 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 66 time to evaluate : 0.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 316 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 72 optimal weight: 2.9990 chunk 65 optimal weight: 10.0000 chunk 36 optimal weight: 9.9990 chunk 22 optimal weight: 0.6980 chunk 43 optimal weight: 1.9990 chunk 34 optimal weight: 8.9990 chunk 67 optimal weight: 2.9990 chunk 26 optimal weight: 2.9990 chunk 40 optimal weight: 9.9990 chunk 50 optimal weight: 0.6980 chunk 78 optimal weight: 9.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 187 HIS ** B 325 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.1944 moved from start: 0.2455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 6750 Z= 0.243 Angle : 0.707 7.640 9128 Z= 0.382 Chirality : 0.043 0.152 1026 Planarity : 0.005 0.055 1198 Dihedral : 7.009 50.885 950 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.35 % Allowed : 12.79 % Favored : 86.87 % Rotamer: Outliers : 2.20 % Allowed : 18.62 % Favored : 79.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.56 (0.25), residues: 868 helix: -1.31 (0.29), residues: 274 sheet: -2.67 (0.61), residues: 63 loop : -3.08 (0.23), residues: 531 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 181 HIS 0.008 0.002 HIS B 0 PHE 0.017 0.002 PHE B 322 TYR 0.021 0.002 TYR A 278 ARG 0.003 0.000 ARG A 413 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 74 time to evaluate : 1.052 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 94 MET cc_start: 0.3422 (tpp) cc_final: 0.2981 (ttm) REVERT: A 131 TYR cc_start: 0.1056 (p90) cc_final: 0.0454 (p90) REVERT: A 166 MET cc_start: 0.1345 (mmm) cc_final: 0.0338 (mpp) REVERT: A 359 GLU cc_start: 0.2468 (OUTLIER) cc_final: -0.0294 (mt-10) REVERT: A 376 GLU cc_start: 0.1222 (mm-30) cc_final: 0.0304 (mp0) REVERT: B 92 ARG cc_start: 0.3328 (mmt180) cc_final: 0.2166 (tpt90) REVERT: B 239 MET cc_start: 0.2436 (mmp) cc_final: 0.1788 (mmt) REVERT: B 360 MET cc_start: 0.1081 (tpt) cc_final: 0.0151 (mtp) outliers start: 15 outliers final: 12 residues processed: 86 average time/residue: 0.3805 time to fit residues: 45.1415 Evaluate side-chains 75 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 62 time to evaluate : 0.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 0 HIS Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 359 GLU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 271 THR Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 367 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 43 optimal weight: 2.9990 chunk 24 optimal weight: 8.9990 chunk 64 optimal weight: 1.9990 chunk 53 optimal weight: 0.6980 chunk 21 optimal weight: 0.9990 chunk 78 optimal weight: 9.9990 chunk 84 optimal weight: 4.9990 chunk 69 optimal weight: 0.0670 chunk 77 optimal weight: 0.8980 chunk 26 optimal weight: 5.9990 chunk 62 optimal weight: 2.9990 overall best weight: 0.9322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 325 ASN B 346 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.1938 moved from start: 0.3095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6750 Z= 0.160 Angle : 0.574 4.817 9128 Z= 0.313 Chirality : 0.041 0.146 1026 Planarity : 0.003 0.041 1198 Dihedral : 6.318 56.535 950 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.48 % Favored : 89.17 % Rotamer: Outliers : 3.37 % Allowed : 17.30 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.27 (0.26), residues: 868 helix: -0.95 (0.30), residues: 276 sheet: -3.01 (0.52), residues: 84 loop : -2.85 (0.24), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP B 300 HIS 0.007 0.001 HIS A 372 PHE 0.012 0.001 PHE B 242 TYR 0.016 0.001 TYR A 278 ARG 0.002 0.000 ARG A 413 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 66 time to evaluate : 1.019 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 94 MET cc_start: 0.3583 (tpp) cc_final: 0.3171 (ttm) REVERT: A 166 MET cc_start: 0.1482 (mmm) cc_final: 0.0753 (mpp) REVERT: A 235 GLU cc_start: 0.1152 (OUTLIER) cc_final: -0.0886 (tt0) REVERT: A 331 ARG cc_start: 0.1051 (ttt180) cc_final: -0.0717 (ttm-80) REVERT: A 362 LYS cc_start: 0.2932 (OUTLIER) cc_final: 0.1957 (tptt) REVERT: A 376 GLU cc_start: 0.1321 (mm-30) cc_final: 0.0397 (mp0) REVERT: A 378 GLU cc_start: -0.2356 (OUTLIER) cc_final: -0.2726 (pm20) REVERT: B 92 ARG cc_start: 0.3472 (mmt180) cc_final: 0.0597 (mtp180) REVERT: B 239 MET cc_start: 0.2320 (mmp) cc_final: 0.1660 (mmt) REVERT: B 360 MET cc_start: 0.0924 (tpt) cc_final: -0.0514 (mtt) outliers start: 23 outliers final: 12 residues processed: 85 average time/residue: 0.3876 time to fit residues: 44.6925 Evaluate side-chains 78 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 63 time to evaluate : 0.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 212 PHE Chi-restraints excluded: chain A residue 235 GLU Chi-restraints excluded: chain A residue 362 LYS Chi-restraints excluded: chain A residue 378 GLU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 367 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 77 optimal weight: 9.9990 chunk 58 optimal weight: 6.9990 chunk 40 optimal weight: 20.0000 chunk 8 optimal weight: 3.9990 chunk 37 optimal weight: 8.9990 chunk 52 optimal weight: 5.9990 chunk 78 optimal weight: 8.9990 chunk 83 optimal weight: 9.9990 chunk 41 optimal weight: 9.9990 chunk 74 optimal weight: 0.7980 chunk 22 optimal weight: 0.0970 overall best weight: 3.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 275 GLN B 70 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2260 moved from start: 0.4228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.093 6750 Z= 0.333 Angle : 0.759 8.326 9128 Z= 0.411 Chirality : 0.046 0.160 1026 Planarity : 0.005 0.051 1198 Dihedral : 7.189 57.867 950 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 13.95 Ramachandran Plot: Outliers : 0.58 % Allowed : 12.90 % Favored : 86.52 % Rotamer: Outliers : 4.69 % Allowed : 17.01 % Favored : 78.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.52 (0.26), residues: 868 helix: -1.02 (0.30), residues: 263 sheet: -3.03 (0.51), residues: 84 loop : -3.09 (0.24), residues: 521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP A 303 HIS 0.009 0.002 HIS A 0 PHE 0.022 0.002 PHE B 242 TYR 0.023 0.002 TYR A 278 ARG 0.005 0.001 ARG B 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 66 time to evaluate : 0.998 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 ILE cc_start: 0.2908 (OUTLIER) cc_final: 0.2265 (mm) REVERT: A 94 MET cc_start: 0.3590 (tpp) cc_final: 0.3108 (ttm) REVERT: A 131 TYR cc_start: 0.1433 (p90) cc_final: 0.0929 (p90) REVERT: A 166 MET cc_start: 0.1487 (mmm) cc_final: 0.0811 (mpp) REVERT: A 259 TYR cc_start: 0.0329 (OUTLIER) cc_final: -0.0377 (t80) REVERT: A 376 GLU cc_start: 0.1367 (mm-30) cc_final: 0.0449 (mp0) outliers start: 32 outliers final: 19 residues processed: 92 average time/residue: 0.3430 time to fit residues: 44.2354 Evaluate side-chains 83 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 62 time to evaluate : 0.944 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 367 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 69 optimal weight: 9.9990 chunk 47 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 61 optimal weight: 0.4980 chunk 34 optimal weight: 9.9990 chunk 70 optimal weight: 1.9990 chunk 57 optimal weight: 4.9990 chunk 0 optimal weight: 1.9990 chunk 42 optimal weight: 0.0070 chunk 74 optimal weight: 0.7980 chunk 20 optimal weight: 6.9990 overall best weight: 1.0602 ------------------------------------------------------------------------------- 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: 0.2140 moved from start: 0.4331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 6750 Z= 0.161 Angle : 0.574 4.977 9128 Z= 0.315 Chirality : 0.042 0.152 1026 Planarity : 0.003 0.038 1198 Dihedral : 6.492 54.988 950 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.46 % Allowed : 11.06 % Favored : 88.48 % Rotamer: Outliers : 3.96 % Allowed : 18.33 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.20 (0.26), residues: 868 helix: -0.72 (0.31), residues: 263 sheet: -2.96 (0.51), residues: 84 loop : -2.89 (0.25), residues: 521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 303 HIS 0.007 0.001 HIS A 372 PHE 0.020 0.002 PHE B 322 TYR 0.019 0.001 TYR A 278 ARG 0.002 0.000 ARG A 313 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 88 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 61 time to evaluate : 1.110 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 ILE cc_start: 0.2865 (OUTLIER) cc_final: 0.2298 (mm) REVERT: A 94 MET cc_start: 0.3560 (tpp) cc_final: 0.3143 (ttm) REVERT: A 130 LEU cc_start: 0.1335 (tp) cc_final: 0.0588 (pt) REVERT: A 131 TYR cc_start: 0.1300 (p90) cc_final: 0.0691 (p90) REVERT: A 166 MET cc_start: 0.1644 (mmm) cc_final: 0.0963 (mpp) REVERT: A 184 GLU cc_start: 0.3542 (OUTLIER) cc_final: 0.3112 (pt0) REVERT: A 259 TYR cc_start: 0.0273 (OUTLIER) cc_final: -0.0334 (t80) REVERT: A 331 ARG cc_start: 0.0986 (ttt180) cc_final: -0.1295 (ttm-80) REVERT: A 376 GLU cc_start: 0.1362 (mm-30) cc_final: 0.0453 (mt-10) REVERT: B 239 MET cc_start: 0.2512 (mmp) cc_final: 0.1638 (mmt) REVERT: B 360 MET cc_start: 0.1896 (tpt) cc_final: 0.0404 (mtt) outliers start: 27 outliers final: 18 residues processed: 85 average time/residue: 0.3292 time to fit residues: 40.1048 Evaluate side-chains 83 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 62 time to evaluate : 0.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 316 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 27 optimal weight: 4.9990 chunk 74 optimal weight: 5.9990 chunk 16 optimal weight: 0.9980 chunk 48 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 83 optimal weight: 20.0000 chunk 69 optimal weight: 5.9990 chunk 38 optimal weight: 6.9990 chunk 6 optimal weight: 10.0000 chunk 43 optimal weight: 3.9990 chunk 80 optimal weight: 20.0000 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 315 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2414 moved from start: 0.5220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 6750 Z= 0.360 Angle : 0.791 7.425 9128 Z= 0.432 Chirality : 0.047 0.192 1026 Planarity : 0.005 0.056 1198 Dihedral : 7.564 53.470 950 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 16.53 Ramachandran Plot: Outliers : 0.46 % Allowed : 14.52 % Favored : 85.02 % Rotamer: Outliers : 5.13 % Allowed : 19.06 % Favored : 75.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.78 (0.25), residues: 868 helix: -1.33 (0.29), residues: 269 sheet: -3.01 (0.51), residues: 84 loop : -3.25 (0.24), residues: 515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP A 181 HIS 0.006 0.002 HIS A 372 PHE 0.032 0.003 PHE B 165 TYR 0.023 0.002 TYR A 278 ARG 0.004 0.001 ARG A 309 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 59 time to evaluate : 1.026 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 ILE cc_start: 0.3048 (OUTLIER) cc_final: 0.2510 (tp) REVERT: A 157 ASP cc_start: 0.7006 (OUTLIER) cc_final: 0.6360 (t0) REVERT: A 166 MET cc_start: 0.1686 (mmm) cc_final: 0.0514 (mpp) REVERT: A 235 GLU cc_start: 0.1558 (OUTLIER) cc_final: -0.0440 (pt0) REVERT: A 259 TYR cc_start: 0.0941 (OUTLIER) cc_final: 0.0028 (t80) REVERT: A 376 GLU cc_start: 0.1795 (mm-30) cc_final: 0.0660 (mt-10) REVERT: B 6 ASP cc_start: 0.5988 (OUTLIER) cc_final: 0.5472 (p0) REVERT: B 94 MET cc_start: 0.5697 (mmp) cc_final: 0.5324 (mmp) REVERT: B 221 THR cc_start: -0.0124 (OUTLIER) cc_final: -0.0404 (m) REVERT: B 360 MET cc_start: 0.1551 (tpt) cc_final: 0.0056 (mtt) outliers start: 35 outliers final: 23 residues processed: 88 average time/residue: 0.3293 time to fit residues: 41.3393 Evaluate side-chains 85 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 56 time to evaluate : 1.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 83 ASP Chi-restraints excluded: chain A residue 95 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 235 GLU Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain A residue 423 GLN Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 366 TYR Chi-restraints excluded: chain B residue 367 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 9 optimal weight: 9.9990 chunk 47 optimal weight: 10.0000 chunk 60 optimal weight: 2.9990 chunk 70 optimal weight: 9.9990 chunk 46 optimal weight: 10.0000 chunk 82 optimal weight: 20.0000 chunk 51 optimal weight: 0.9980 chunk 50 optimal weight: 0.0000 chunk 38 optimal weight: 20.0000 chunk 33 optimal weight: 2.9990 chunk 49 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- 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: 0.2403 moved from start: 0.5746 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 6750 Z= 0.285 Angle : 0.701 6.693 9128 Z= 0.385 Chirality : 0.045 0.169 1026 Planarity : 0.005 0.062 1198 Dihedral : 7.315 51.895 950 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 14.94 Ramachandran Plot: Outliers : 0.35 % Allowed : 13.59 % Favored : 86.06 % Rotamer: Outliers : 4.25 % Allowed : 20.53 % Favored : 75.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.81 (0.25), residues: 868 helix: -1.37 (0.29), residues: 264 sheet: -2.95 (0.56), residues: 76 loop : -3.26 (0.24), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A 303 HIS 0.006 0.002 HIS A 372 PHE 0.024 0.003 PHE B 165 TYR 0.016 0.002 TYR A 278 ARG 0.007 0.001 ARG A 313 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 56 time to evaluate : 1.068 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 ILE cc_start: 0.2697 (OUTLIER) cc_final: 0.2328 (tp) REVERT: A 157 ASP cc_start: 0.6754 (OUTLIER) cc_final: 0.6371 (t70) REVERT: A 166 MET cc_start: 0.1689 (mmm) cc_final: 0.0619 (mpp) REVERT: A 235 GLU cc_start: 0.1536 (OUTLIER) cc_final: -0.2328 (mt-10) REVERT: A 259 TYR cc_start: 0.0775 (OUTLIER) cc_final: -0.0093 (t80) REVERT: B 85 ARG cc_start: 0.1690 (ttp-170) cc_final: 0.0832 (ttp-170) REVERT: B 94 MET cc_start: 0.5253 (mmp) cc_final: 0.4916 (mmp) REVERT: B 239 MET cc_start: 0.2949 (mmp) cc_final: 0.1837 (mmt) REVERT: B 286 TYR cc_start: -0.1782 (OUTLIER) cc_final: -0.2121 (t80) REVERT: B 297 GLU cc_start: 0.3138 (mm-30) cc_final: 0.2796 (mp0) REVERT: B 360 MET cc_start: 0.1280 (tpt) cc_final: -0.0109 (mtt) outliers start: 29 outliers final: 21 residues processed: 81 average time/residue: 0.3367 time to fit residues: 39.0336 Evaluate side-chains 79 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 53 time to evaluate : 0.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 235 GLU Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 168 MET Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 238 ILE Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 286 TYR Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 421 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 24 optimal weight: 5.9990 chunk 16 optimal weight: 0.9990 chunk 52 optimal weight: 6.9990 chunk 56 optimal weight: 0.0370 chunk 40 optimal weight: 10.0000 chunk 7 optimal weight: 1.9990 chunk 65 optimal weight: 0.9990 chunk 75 optimal weight: 10.0000 chunk 79 optimal weight: 5.9990 chunk 72 optimal weight: 1.9990 chunk 77 optimal weight: 1.9990 overall best weight: 1.2066 ------------------------------------------------------------------------------- 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: 0.2300 moved from start: 0.5782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6750 Z= 0.172 Angle : 0.582 4.820 9128 Z= 0.320 Chirality : 0.042 0.149 1026 Planarity : 0.003 0.035 1198 Dihedral : 6.664 52.227 950 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 11.22 Ramachandran Plot: Outliers : 0.35 % Allowed : 11.87 % Favored : 87.79 % Rotamer: Outliers : 4.25 % Allowed : 20.23 % Favored : 75.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.53 (0.26), residues: 868 helix: -1.05 (0.29), residues: 264 sheet: -2.73 (0.55), residues: 83 loop : -3.15 (0.24), residues: 521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 303 HIS 0.006 0.001 HIS A 372 PHE 0.016 0.001 PHE B 242 TYR 0.016 0.001 TYR A 278 ARG 0.002 0.000 ARG A 404 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 54 time to evaluate : 0.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 157 ASP cc_start: 0.6875 (OUTLIER) cc_final: 0.5853 (t0) REVERT: A 259 TYR cc_start: 0.0839 (OUTLIER) cc_final: -0.0017 (t80) REVERT: B 239 MET cc_start: 0.2708 (mmp) cc_final: 0.1464 (mmt) REVERT: B 286 TYR cc_start: -0.1972 (OUTLIER) cc_final: -0.2250 (t80) REVERT: B 297 GLU cc_start: 0.2822 (mm-30) cc_final: 0.2578 (mp0) REVERT: B 360 MET cc_start: 0.1873 (tpt) cc_final: 0.0399 (mtt) outliers start: 29 outliers final: 20 residues processed: 81 average time/residue: 0.3066 time to fit residues: 36.4840 Evaluate side-chains 76 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 53 time to evaluate : 1.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 95 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain A residue 423 GLN Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 286 TYR Chi-restraints excluded: chain B residue 316 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 79 optimal weight: 7.9990 chunk 46 optimal weight: 9.9990 chunk 33 optimal weight: 7.9990 chunk 60 optimal weight: 0.7980 chunk 23 optimal weight: 10.0000 chunk 69 optimal weight: 4.9990 chunk 73 optimal weight: 3.9990 chunk 76 optimal weight: 0.9990 chunk 50 optimal weight: 0.0040 chunk 81 optimal weight: 20.0000 chunk 49 optimal weight: 8.9990 overall best weight: 2.1598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 275 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2364 moved from start: 0.6011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 6750 Z= 0.221 Angle : 0.629 5.462 9128 Z= 0.343 Chirality : 0.043 0.155 1026 Planarity : 0.004 0.039 1198 Dihedral : 6.788 52.218 950 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.35 % Allowed : 13.02 % Favored : 86.64 % Rotamer: Outliers : 3.81 % Allowed : 20.97 % Favored : 75.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.53 (0.25), residues: 868 helix: -1.03 (0.29), residues: 264 sheet: -2.91 (0.55), residues: 76 loop : -3.13 (0.24), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 303 HIS 0.006 0.001 HIS A 372 PHE 0.019 0.002 PHE B 242 TYR 0.019 0.002 TYR A 278 ARG 0.003 0.000 ARG A 313 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 53 time to evaluate : 0.989 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 82 TYR cc_start: 0.3054 (OUTLIER) cc_final: 0.2091 (t80) REVERT: A 157 ASP cc_start: 0.6887 (OUTLIER) cc_final: 0.5876 (t0) REVERT: A 235 GLU cc_start: 0.1793 (OUTLIER) cc_final: -0.2176 (mt-10) REVERT: A 259 TYR cc_start: 0.0745 (OUTLIER) cc_final: -0.0078 (t80) REVERT: B 85 ARG cc_start: 0.1438 (ttp-170) cc_final: -0.0182 (ttp-170) REVERT: B 221 THR cc_start: -0.0029 (OUTLIER) cc_final: -0.0342 (m) REVERT: B 239 MET cc_start: 0.2759 (mmp) cc_final: 0.1543 (mmt) REVERT: B 286 TYR cc_start: -0.1944 (OUTLIER) cc_final: -0.2260 (t80) REVERT: B 360 MET cc_start: 0.1915 (tpt) cc_final: 0.0488 (mtt) outliers start: 26 outliers final: 19 residues processed: 76 average time/residue: 0.3211 time to fit residues: 35.0062 Evaluate side-chains 78 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 53 time to evaluate : 0.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 82 TYR Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 235 GLU Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 274 GLU Chi-restraints excluded: chain B residue 286 TYR Chi-restraints excluded: chain B residue 316 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 38 optimal weight: 10.0000 chunk 56 optimal weight: 7.9990 chunk 85 optimal weight: 0.6980 chunk 78 optimal weight: 5.9990 chunk 68 optimal weight: 0.4980 chunk 7 optimal weight: 8.9990 chunk 52 optimal weight: 0.0060 chunk 41 optimal weight: 3.9990 chunk 54 optimal weight: 4.9990 chunk 72 optimal weight: 0.9990 chunk 20 optimal weight: 9.9990 overall best weight: 1.2400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 73 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2296 moved from start: 0.6045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6750 Z= 0.166 Angle : 0.567 5.676 9128 Z= 0.310 Chirality : 0.042 0.144 1026 Planarity : 0.003 0.036 1198 Dihedral : 6.433 52.453 950 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.35 % Allowed : 11.41 % Favored : 88.25 % Rotamer: Outliers : 3.96 % Allowed : 20.82 % Favored : 75.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.29 (0.26), residues: 868 helix: -0.74 (0.30), residues: 263 sheet: -2.73 (0.54), residues: 83 loop : -3.03 (0.24), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 303 HIS 0.005 0.001 HIS A 372 PHE 0.016 0.001 PHE B 242 TYR 0.016 0.001 TYR A 278 ARG 0.002 0.000 ARG A 313 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 51 time to evaluate : 0.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 82 TYR cc_start: 0.2815 (OUTLIER) cc_final: 0.1914 (t80) REVERT: A 157 ASP cc_start: 0.6815 (OUTLIER) cc_final: 0.5885 (t0) REVERT: A 259 TYR cc_start: 0.0909 (OUTLIER) cc_final: 0.0114 (t80) REVERT: B 85 ARG cc_start: 0.1424 (ttp-170) cc_final: 0.0506 (ttm170) REVERT: B 147 MET cc_start: 0.6386 (ptt) cc_final: 0.6133 (ptt) REVERT: B 221 THR cc_start: -0.0109 (OUTLIER) cc_final: -0.0406 (m) REVERT: B 239 MET cc_start: 0.2608 (mmp) cc_final: 0.1582 (mmt) REVERT: B 360 MET cc_start: 0.2187 (tpt) cc_final: 0.0687 (mtt) outliers start: 27 outliers final: 19 residues processed: 73 average time/residue: 0.3280 time to fit residues: 34.3038 Evaluate side-chains 74 residues out of total 692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 51 time to evaluate : 0.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 28 GLU Chi-restraints excluded: chain A residue 79 ILE Chi-restraints excluded: chain A residue 82 TYR Chi-restraints excluded: chain A residue 95 ILE Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 291 ILE Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 321 PHE Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 403 ASP Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 212 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 366 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 62 optimal weight: 0.1980 chunk 10 optimal weight: 8.9990 chunk 18 optimal weight: 9.9990 chunk 68 optimal weight: 0.8980 chunk 28 optimal weight: 1.9990 chunk 70 optimal weight: 1.9990 chunk 8 optimal weight: 1.9990 chunk 12 optimal weight: 9.9990 chunk 59 optimal weight: 1.9990 chunk 3 optimal weight: 0.5980 chunk 49 optimal weight: 9.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 87 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5304 r_free = 0.5304 target = 0.340446 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.5248 r_free = 0.5248 target = 0.333998 restraints weight = 41531.976| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.5266 r_free = 0.5266 target = 0.336002 restraints weight = 23994.287| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.5277 r_free = 0.5277 target = 0.337307 restraints weight = 15034.038| |-----------------------------------------------------------------------------| r_work (final): 0.5280 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2382 moved from start: 0.6165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6750 Z= 0.163 Angle : 0.553 4.778 9128 Z= 0.301 Chirality : 0.041 0.143 1026 Planarity : 0.003 0.032 1198 Dihedral : 6.174 52.035 950 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 11.38 Ramachandran Plot: Outliers : 0.35 % Allowed : 12.56 % Favored : 87.10 % Rotamer: Outliers : 3.52 % Allowed : 21.70 % Favored : 74.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.26), residues: 868 helix: -0.53 (0.31), residues: 263 sheet: -2.67 (0.54), residues: 83 loop : -2.95 (0.24), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 303 HIS 0.005 0.001 HIS A 372 PHE 0.017 0.001 PHE B 242 TYR 0.015 0.001 TYR A 278 ARG 0.002 0.000 ARG A 254 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2831.84 seconds wall clock time: 49 minutes 54.77 seconds (2994.77 seconds total)