Starting phenix.real_space_refine on Thu Jul 2 09:50:06 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837.map" model { file = "/net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7dsl_30837/07_2026/7dsl_30837_neut.cif" } resolution = 2.9 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= -0.000 sd= 0.003 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 P 1 5.49 5 S 27 5.16 5 C 4938 2.51 5 N 1191 2.21 5 O 1365 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 7522 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 3670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 471, 3670 Classifications: {'peptide': 471} Link IDs: {'PTRANS': 22, 'TRANS': 448} Chain: "B" Number of atoms: 3586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 464, 3586 Classifications: {'peptide': 464} Link IDs: {'PTRANS': 24, 'TRANS': 439} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'3PH': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 106 Unusual residues: {'HO0': 1, 'Y01': 2} Classifications: {'undetermined': 3, 'water': 8} Link IDs: {None: 10} Time building chain proxies: 1.91, per 1000 atoms: 0.25 Number of scatterers: 7522 At special positions: 0 Unit cell: (81.525, 83.699, 126.092, 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 27 16.00 P 1 15.00 O 1365 8.00 N 1191 7.00 C 4938 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 211 " - pdb=" SG CYS B 164 " distance=2.04 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 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " NAG-ASN " NAG C 1 " - " ASN A 507 " " NAG D 1 " - " ASN A 366 " " NAG E 1 " - " ASN A 382 " " NAG F 1 " - " ASN A 425 " Time building additional restraints: 0.74 Conformation dependent library (CDL) restraints added in 426.8 milliseconds 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1722 Finding SS restraints... Secondary structure from input PDB file: 40 helices and 6 sheets defined 58.6% alpha, 6.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.21 Creating SS restraints... Processing helix chain 'A' and resid 166 through 174 Processing helix chain 'A' and resid 178 through 206 removed outlier: 3.647A pdb=" N LEU A 195 " --> pdb=" O TRP A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 218 through 222 Processing helix chain 'A' and resid 231 through 236 removed outlier: 3.810A pdb=" N GLN A 235 " --> pdb=" O LEU A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 243 through 247 Processing helix chain 'A' and resid 248 through 256 Processing helix chain 'A' and resid 287 through 300 removed outlier: 3.594A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 342 removed outlier: 4.243A pdb=" N VAL A 327 " --> pdb=" O GLN A 323 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU A 336 " --> pdb=" O LYS A 332 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE A 337 " --> pdb=" O ASP A 333 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLN A 340 " --> pdb=" O GLU A 336 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 354 Processing helix chain 'A' and resid 356 through 370 removed outlier: 3.948A pdb=" N ALA A 362 " --> pdb=" O SER A 358 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU A 363 " --> pdb=" O SER A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 385 through 393 removed outlier: 3.505A pdb=" N ILE A 389 " --> pdb=" O ASP A 385 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU A 392 " --> pdb=" O GLN A 388 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 393 " --> pdb=" O ILE A 389 " (cutoff:3.500A) Processing helix chain 'A' and resid 412 through 428 removed outlier: 3.673A pdb=" N THR A 416 " --> pdb=" O THR A 412 " (cutoff:3.500A) Processing helix chain 'A' and resid 441 through 445 removed outlier: 3.603A pdb=" N SER A 444 " --> pdb=" O LEU A 441 " (cutoff:3.500A) Processing helix chain 'A' and resid 450 through 459 removed outlier: 3.571A pdb=" N PHE A 459 " --> pdb=" O GLN A 455 " (cutoff:3.500A) Processing helix chain 'A' and resid 509 through 514 Processing helix chain 'A' and resid 519 through 532 removed outlier: 3.670A pdb=" N ARG A 526 " --> pdb=" O SER A 522 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER A 532 " --> pdb=" O SER A 528 " (cutoff:3.500A) Processing helix chain 'A' and resid 534 through 539 Processing helix chain 'A' and resid 585 through 589 removed outlier: 3.832A pdb=" N SER A 589 " --> pdb=" O ALA A 586 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 64 Processing helix chain 'B' and resid 66 through 71 Processing helix chain 'B' and resid 71 through 80 removed outlier: 3.810A pdb=" N GLU B 78 " --> pdb=" O GLY B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 81 through 110 Processing helix chain 'B' and resid 117 through 124 Processing helix chain 'B' and resid 125 through 139 removed outlier: 3.650A pdb=" N ALA B 129 " --> pdb=" O GLY B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 158 removed outlier: 4.909A pdb=" N TYR B 146 " --> pdb=" O PRO B 142 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL B 148 " --> pdb=" O SER B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 161 No H-bonds generated for 'chain 'B' and resid 159 through 161' Processing helix chain 'B' and resid 167 through 189 Processing helix chain 'B' and resid 189 through 221 removed outlier: 3.647A pdb=" N ALA B 193 " --> pdb=" O SER B 189 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE B 211 " --> pdb=" O ALA B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 253 removed outlier: 3.713A pdb=" N ILE B 243 " --> pdb=" O ASP B 239 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N LEU B 245 " --> pdb=" O GLY B 241 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA B 253 " --> pdb=" O SER B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 272 through 298 Proline residue: B 283 - end of helix Processing helix chain 'B' and resid 301 through 308 Processing helix chain 'B' and resid 310 through 320 Processing helix chain 'B' and resid 325 through 356 removed outlier: 3.988A pdb=" N VAL B 329 " --> pdb=" O TRP B 325 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ARG B 348 " --> pdb=" O PHE B 344 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU B 356 " --> pdb=" O VAL B 352 " (cutoff:3.500A) Processing helix chain 'B' and resid 373 through 386 Processing helix chain 'B' and resid 387 through 390 Processing helix chain 'B' and resid 400 through 421 Processing helix chain 'B' and resid 434 through 454 removed outlier: 3.526A pdb=" N TRP B 452 " --> pdb=" O ALA B 448 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS B 453 " --> pdb=" O VAL B 449 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THR B 454 " --> pdb=" O SER B 450 " (cutoff:3.500A) Processing helix chain 'B' and resid 454 through 467 removed outlier: 3.922A pdb=" N ILE B 460 " --> pdb=" O VAL B 456 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY B 461 " --> pdb=" O GLU B 457 " (cutoff:3.500A) Processing helix chain 'B' and resid 468 through 477 Processing helix chain 'B' and resid 482 through 501 removed outlier: 3.794A pdb=" N LEU B 486 " --> pdb=" O PRO B 482 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN B 487 " --> pdb=" O LYS B 483 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N GLY B 488 " --> pdb=" O TRP B 484 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 400 through 402 removed outlier: 6.570A pdb=" N PHE A 346 " --> pdb=" O ILE A 378 " (cutoff:3.500A) removed outlier: 8.375A pdb=" N GLY A 380 " --> pdb=" O PHE A 346 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N VAL A 348 " --> pdb=" O GLY A 380 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 266 through 268 Processing sheet with id=AA3, first strand: chain 'A' and resid 541 through 545 removed outlier: 4.527A pdb=" N SER A 553 " --> pdb=" O PHE A 545 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE A 627 " --> pdb=" O ARG A 563 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 575 through 576 Processing sheet with id=AA5, first strand: chain 'A' and resid 593 through 594 Processing sheet with id=AA6, first strand: chain 'B' and resid 365 through 366 393 hydrogen bonds defined for protein. 1128 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.20 Time building geometry restraints manager: 0.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1170 1.31 - 1.43: 2066 1.43 - 1.56: 4401 1.56 - 1.68: 25 1.68 - 1.81: 41 Bond restraints: 7703 Sorted by residual: bond pdb=" C02 HO0 B 601 " pdb=" C07 HO0 B 601 " ideal model delta sigma weight residual 1.508 1.753 -0.245 2.00e-02 2.50e+03 1.51e+02 bond pdb=" CAI Y01 B 603 " pdb=" CAZ Y01 B 603 " ideal model delta sigma weight residual 1.332 1.553 -0.221 2.00e-02 2.50e+03 1.22e+02 bond pdb=" CAI Y01 B 602 " pdb=" CAZ Y01 B 602 " ideal model delta sigma weight residual 1.332 1.551 -0.219 2.00e-02 2.50e+03 1.20e+02 bond pdb=" C09 HO0 B 601 " pdb=" C10 HO0 B 601 " ideal model delta sigma weight residual 1.522 1.341 0.181 2.00e-02 2.50e+03 8.17e+01 bond pdb=" CBG Y01 B 602 " pdb=" CBI Y01 B 602 " ideal model delta sigma weight residual 1.537 1.383 0.154 2.00e-02 2.50e+03 5.92e+01 ... (remaining 7698 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.16: 10173 3.16 - 6.32: 264 6.32 - 9.48: 41 9.48 - 12.64: 9 12.64 - 15.80: 3 Bond angle restraints: 10490 Sorted by residual: angle pdb=" N SER B 143 " pdb=" CA SER B 143 " pdb=" C SER B 143 " ideal model delta sigma weight residual 113.18 105.23 7.95 1.33e+00 5.65e-01 3.57e+01 angle pdb=" N THR B 71 " pdb=" CA THR B 71 " pdb=" C THR B 71 " ideal model delta sigma weight residual 109.81 121.94 -12.13 2.21e+00 2.05e-01 3.01e+01 angle pdb=" C03 HO0 B 601 " pdb=" C10 HO0 B 601 " pdb=" C09 HO0 B 601 " ideal model delta sigma weight residual 113.02 128.82 -15.80 3.00e+00 1.11e-01 2.77e+01 angle pdb=" C08 HO0 B 601 " pdb=" C09 HO0 B 601 " pdb=" C10 HO0 B 601 " ideal model delta sigma weight residual 111.81 127.13 -15.32 3.00e+00 1.11e-01 2.61e+01 angle pdb=" N LEU B 282 " pdb=" CA LEU B 282 " pdb=" C LEU B 282 " ideal model delta sigma weight residual 109.81 120.96 -11.15 2.21e+00 2.05e-01 2.54e+01 ... (remaining 10485 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.08: 4526 35.08 - 70.16: 137 70.16 - 105.24: 23 105.24 - 140.32: 34 140.32 - 175.40: 8 Dihedral angle restraints: 4728 sinusoidal: 2048 harmonic: 2680 Sorted by residual: dihedral pdb=" CB CYS A 211 " pdb=" SG CYS A 211 " pdb=" SG CYS B 164 " pdb=" CB CYS B 164 " ideal model delta sinusoidal sigma weight residual -86.00 -148.65 62.65 1 1.00e+01 1.00e-02 5.19e+01 dihedral pdb=" CA LYS B 479 " pdb=" C LYS B 479 " pdb=" N ASN B 480 " pdb=" CA ASN B 480 " ideal model delta harmonic sigma weight residual 180.00 -151.53 -28.47 0 5.00e+00 4.00e-02 3.24e+01 dihedral pdb=" CA PHE B 231 " pdb=" C PHE B 231 " pdb=" N SER B 232 " pdb=" CA SER B 232 " ideal model delta harmonic sigma weight residual 180.00 154.23 25.77 0 5.00e+00 4.00e-02 2.66e+01 ... (remaining 4725 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.187: 1223 1.187 - 2.374: 0 2.374 - 3.562: 0 3.562 - 4.749: 0 4.749 - 5.936: 10 Chirality restraints: 1233 Sorted by residual: chirality pdb=" CBI Y01 B 603 " pdb=" CAU Y01 B 603 " pdb=" CBE Y01 B 603 " pdb=" CBG Y01 B 603 " both_signs ideal model delta sigma weight residual False 2.94 -3.00 5.94 2.00e-01 2.50e+01 8.81e+02 chirality pdb=" CBI Y01 B 602 " pdb=" CAU Y01 B 602 " pdb=" CBE Y01 B 602 " pdb=" CBG Y01 B 602 " both_signs ideal model delta sigma weight residual False 2.94 -2.94 5.88 2.00e-01 2.50e+01 8.65e+02 chirality pdb=" CBH Y01 B 602 " pdb=" CAT Y01 B 602 " pdb=" CAZ Y01 B 602 " pdb=" CBF Y01 B 602 " both_signs ideal model delta sigma weight residual False -2.85 2.68 -5.53 2.00e-01 2.50e+01 7.64e+02 ... (remaining 1230 not shown) Planarity restraints: 1286 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU A 618 " -0.052 5.00e-02 4.00e+02 7.73e-02 9.56e+00 pdb=" N PRO A 619 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO A 619 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO A 619 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 103 " -0.011 2.00e-02 2.50e+03 1.69e-02 5.68e+00 pdb=" CG TYR B 103 " 0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR B 103 " -0.019 2.00e-02 2.50e+03 pdb=" CD2 TYR B 103 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 TYR B 103 " 0.004 2.00e-02 2.50e+03 pdb=" CE2 TYR B 103 " -0.004 2.00e-02 2.50e+03 pdb=" CZ TYR B 103 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR B 103 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS B 158 " 0.039 5.00e-02 4.00e+02 5.82e-02 5.42e+00 pdb=" N PRO B 159 " -0.101 5.00e-02 4.00e+02 pdb=" CA PRO B 159 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO B 159 " 0.033 5.00e-02 4.00e+02 ... (remaining 1283 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.62: 97 2.62 - 3.19: 6415 3.19 - 3.76: 11313 3.76 - 4.33: 15776 4.33 - 4.90: 25767 Nonbonded interactions: 59368 Sorted by model distance: nonbonded pdb=" O ASP A 408 " pdb=" OG SER A 409 " model vdw 2.055 3.040 nonbonded pdb=" O GLY B 67 " pdb=" OG1 THR B 71 " model vdw 2.214 3.040 nonbonded pdb=" O ILE B 464 " pdb=" OG SER B 467 " model vdw 2.298 3.040 nonbonded pdb=" O SER A 293 " pdb=" OG SER A 297 " model vdw 2.301 3.040 nonbonded pdb=" O PRO B 368 " pdb=" N LEU B 370 " model vdw 2.310 3.120 ... (remaining 59363 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 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.990 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: 0.120 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 8.850 Find NCS groups from input model: 0.060 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:8.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8612 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 : 0.013 0.245 7712 Z= 0.613 Angle : 1.285 15.802 10516 Z= 0.677 Chirality : 0.491 5.936 1233 Planarity : 0.007 0.077 1282 Dihedral : 22.529 175.403 3003 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.86 % Allowed : 9.13 % Favored : 90.01 % Rotamer: Outliers : 1.14 % Allowed : 6.72 % Favored : 92.14 % 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 are not related in a simple way. whole: -3.74 (0.21), residues: 931 helix: -1.91 (0.18), residues: 495 sheet: -1.27 (0.62), residues: 62 loop : -3.44 (0.24), residues: 374 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 440 TYR 0.040 0.003 TYR B 103 PHE 0.027 0.003 PHE B 351 TRP 0.016 0.002 TRP A 220 HIS 0.005 0.001 HIS A 221 Details of bonding type rmsd/Z covalent geometry : bond 0.01315 / 0.61 ( 7703) covalent geometry : angle 1.25858 / 0.67 (10490) SS BOND : bond 0.00655 / 0.34 ( 1) SS BOND : angle 4.82668 / 2.54 ( 2) hydrogen bonds : bond 0.20578 / 13.85 ( 393) hydrogen bonds : angle 6.50041 / 4.58 ( 1128) link_BETA1-4 : bond 0.01217 / 0.59 ( 4) link_BETA1-4 : angle 3.87883 / 1.89 ( 12) link_NAG-ASN : bond 0.00453 / 0.23 ( 4) link_NAG-ASN : angle 6.56833 / 3.18 ( 12) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 109 time to evaluate : 0.317 Fit side-chains REVERT: A 184 TRP cc_start: 0.8239 (m100) cc_final: 0.7926 (m-10) REVERT: A 360 PHE cc_start: 0.9272 (m-80) cc_final: 0.9070 (m-80) REVERT: A 398 ASP cc_start: 0.7910 (p0) cc_final: 0.7294 (t0) REVERT: B 239 ASP cc_start: 0.7670 (t0) cc_final: 0.7257 (p0) REVERT: B 272 ARG cc_start: 0.8373 (ttt-90) cc_final: 0.8159 (ttt-90) REVERT: B 314 ASP cc_start: 0.8169 (m-30) cc_final: 0.7899 (m-30) REVERT: B 365 MET cc_start: 0.9039 (mtt) cc_final: 0.8631 (mtt) REVERT: B 369 GLN cc_start: 0.8439 (OUTLIER) cc_final: 0.8234 (mp10) REVERT: B 392 ASP cc_start: 0.7849 (t0) cc_final: 0.7476 (t0) REVERT: B 462 PHE cc_start: 0.8259 (t80) cc_final: 0.7983 (t80) outliers start: 9 outliers final: 1 residues processed: 117 average time/residue: 0.5754 time to fit residues: 71.3066 Evaluate side-chains 65 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 63 time to evaluate : 0.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 369 GLN Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 49 optimal weight: 0.9990 chunk 53 optimal weight: 0.8980 chunk 5 optimal weight: 0.8980 chunk 33 optimal weight: 0.7980 chunk 65 optimal weight: 8.9990 chunk 62 optimal weight: 0.9980 chunk 51 optimal weight: 0.9990 chunk 38 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 45 optimal weight: 0.6980 chunk 74 optimal weight: 2.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 268 ASN A 353 ASN A 483 GLN B 230 ASN B 261 ASN B 273 ASN B 398 ASN B 501 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.105719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.074676 restraints weight = 13665.593| |-----------------------------------------------------------------------------| r_work (start): 0.2896 rms_B_bonded: 3.16 r_work: 0.2753 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2753 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 7712 Z= 0.163 Angle : 1.285 33.949 10516 Z= 0.510 Chirality : 0.111 1.850 1233 Planarity : 0.005 0.058 1282 Dihedral : 22.743 175.739 1361 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.54 % Allowed : 6.55 % Favored : 92.91 % Rotamer: Outliers : 2.28 % Allowed : 12.04 % Favored : 85.68 % 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 are not related in a simple way. whole: -1.69 (0.26), residues: 931 helix: 0.13 (0.23), residues: 505 sheet: -1.06 (0.61), residues: 67 loop : -3.03 (0.27), residues: 359 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 452 TYR 0.011 0.001 TYR B 103 PHE 0.016 0.001 PHE B 351 TRP 0.011 0.001 TRP A 220 HIS 0.009 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00352 / 0.16 ( 7703) covalent geometry : angle 1.26985 / 0.51 (10490) SS BOND : bond 0.00864 / 0.45 ( 1) SS BOND : angle 4.89309 / 2.66 ( 2) hydrogen bonds : bond 0.06307 / 4.11 ( 393) hydrogen bonds : angle 4.68811 / 3.19 ( 1128) link_BETA1-4 : bond 0.00327 / 0.16 ( 4) link_BETA1-4 : angle 2.18457 / 1.05 ( 12) link_NAG-ASN : bond 0.00279 / 0.14 ( 4) link_NAG-ASN : angle 5.29973 / 2.58 ( 12) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 73 time to evaluate : 0.321 Fit side-chains REVERT: A 184 TRP cc_start: 0.8441 (m100) cc_final: 0.7904 (m-10) REVERT: A 269 GLN cc_start: 0.8924 (OUTLIER) cc_final: 0.8693 (tt0) REVERT: A 398 ASP cc_start: 0.7966 (p0) cc_final: 0.7338 (t0) REVERT: B 239 ASP cc_start: 0.7699 (t0) cc_final: 0.7175 (p0) REVERT: B 266 GLU cc_start: 0.8508 (OUTLIER) cc_final: 0.6944 (mp0) REVERT: B 314 ASP cc_start: 0.8239 (m-30) cc_final: 0.7821 (m-30) REVERT: B 365 MET cc_start: 0.9318 (mtt) cc_final: 0.9048 (ttm) REVERT: B 392 ASP cc_start: 0.7967 (t0) cc_final: 0.7663 (t0) REVERT: B 397 ILE cc_start: 0.8952 (pt) cc_final: 0.8733 (pp) REVERT: B 451 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7857 (m-10) REVERT: B 500 MET cc_start: 0.8782 (mtt) cc_final: 0.8400 (mtm) outliers start: 18 outliers final: 7 residues processed: 86 average time/residue: 0.4637 time to fit residues: 42.9837 Evaluate side-chains 72 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 62 time to evaluate : 0.301 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 269 GLN Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 480 ASN Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 19 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 5 optimal weight: 0.0980 chunk 88 optimal weight: 5.9990 chunk 82 optimal weight: 4.9990 chunk 28 optimal weight: 0.5980 chunk 83 optimal weight: 0.8980 chunk 64 optimal weight: 0.7980 chunk 45 optimal weight: 4.9990 chunk 49 optimal weight: 0.6980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 221 HIS B 47 GLN B 501 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.107916 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.077061 restraints weight = 13529.225| |-----------------------------------------------------------------------------| r_work (start): 0.2932 rms_B_bonded: 3.13 r_work: 0.2793 rms_B_bonded: 3.63 restraints_weight: 0.5000 r_work (final): 0.2793 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8593 moved from start: 0.2116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 7712 Z= 0.133 Angle : 1.222 33.150 10516 Z= 0.471 Chirality : 0.107 1.845 1233 Planarity : 0.004 0.052 1282 Dihedral : 22.470 178.837 1358 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.32 % Allowed : 6.87 % Favored : 92.80 % Rotamer: Outliers : 2.41 % Allowed : 13.18 % Favored : 84.41 % 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 are not related in a simple way. whole: -0.72 (0.27), residues: 931 helix: 0.94 (0.23), residues: 507 sheet: -0.81 (0.62), residues: 67 loop : -2.58 (0.29), residues: 357 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 614 TYR 0.010 0.001 TYR B 103 PHE 0.020 0.001 PHE B 474 TRP 0.010 0.001 TRP A 220 HIS 0.005 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00285 / 0.13 ( 7703) covalent geometry : angle 1.21051 / 0.47 (10490) SS BOND : bond 0.01157 / 0.61 ( 1) SS BOND : angle 2.38313 / 1.28 ( 2) hydrogen bonds : bond 0.05020 / 3.26 ( 393) hydrogen bonds : angle 4.25884 / 2.92 ( 1128) link_BETA1-4 : bond 0.00525 / 0.26 ( 4) link_BETA1-4 : angle 2.17017 / 1.05 ( 12) link_NAG-ASN : bond 0.00365 / 0.19 ( 4) link_NAG-ASN : angle 4.77152 / 2.32 ( 12) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 76 time to evaluate : 0.398 Fit side-chains REVERT: A 184 TRP cc_start: 0.8454 (m100) cc_final: 0.7883 (m-10) REVERT: A 269 GLN cc_start: 0.8922 (OUTLIER) cc_final: 0.8695 (tt0) REVERT: A 398 ASP cc_start: 0.7848 (p0) cc_final: 0.7393 (t0) REVERT: B 137 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8945 (tt) REVERT: B 239 ASP cc_start: 0.7637 (t0) cc_final: 0.7183 (p0) REVERT: B 266 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.6720 (mp0) REVERT: B 314 ASP cc_start: 0.8219 (m-30) cc_final: 0.7892 (m-30) REVERT: B 365 MET cc_start: 0.9320 (mtt) cc_final: 0.9031 (ttm) REVERT: B 392 ASP cc_start: 0.7937 (t0) cc_final: 0.7669 (t0) REVERT: B 397 ILE cc_start: 0.9013 (pt) cc_final: 0.8707 (pp) REVERT: B 421 ARG cc_start: 0.8030 (ttm-80) cc_final: 0.7268 (ptm-80) REVERT: B 451 PHE cc_start: 0.8427 (OUTLIER) cc_final: 0.7722 (m-10) outliers start: 19 outliers final: 9 residues processed: 90 average time/residue: 0.4160 time to fit residues: 40.7743 Evaluate side-chains 73 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 60 time to evaluate : 0.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 269 GLN Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 480 ASN Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 63 optimal weight: 0.9980 chunk 92 optimal weight: 4.9990 chunk 53 optimal weight: 1.9990 chunk 70 optimal weight: 0.5980 chunk 40 optimal weight: 3.9990 chunk 74 optimal weight: 4.9990 chunk 19 optimal weight: 0.7980 chunk 25 optimal weight: 0.7980 chunk 11 optimal weight: 1.9990 chunk 78 optimal weight: 0.6980 chunk 86 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 47 GLN B 501 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.107552 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2940 r_free = 0.2940 target = 0.076277 restraints weight = 13761.366| |-----------------------------------------------------------------------------| r_work (start): 0.2925 rms_B_bonded: 3.18 r_work: 0.2785 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.2785 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8596 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 7712 Z= 0.130 Angle : 1.202 33.380 10516 Z= 0.460 Chirality : 0.107 1.809 1233 Planarity : 0.004 0.050 1282 Dihedral : 22.304 178.793 1358 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.21 % Allowed : 7.41 % Favored : 92.37 % Rotamer: Outliers : 3.42 % Allowed : 14.45 % Favored : 82.13 % 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 are not related in a simple way. whole: -0.23 (0.28), residues: 931 helix: 1.34 (0.24), residues: 503 sheet: -0.77 (0.61), residues: 67 loop : -2.29 (0.30), residues: 361 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 440 TYR 0.014 0.001 TYR A 629 PHE 0.014 0.001 PHE B 351 TRP 0.009 0.001 TRP A 220 HIS 0.004 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00286 / 0.13 ( 7703) covalent geometry : angle 1.19094 / 0.46 (10490) SS BOND : bond 0.00131 / 0.07 ( 1) SS BOND : angle 2.62362 / 1.42 ( 2) hydrogen bonds : bond 0.04755 / 3.09 ( 393) hydrogen bonds : angle 4.16536 / 2.85 ( 1128) link_BETA1-4 : bond 0.00494 / 0.24 ( 4) link_BETA1-4 : angle 2.10720 / 1.02 ( 12) link_NAG-ASN : bond 0.00294 / 0.15 ( 4) link_NAG-ASN : angle 4.47844 / 2.17 ( 12) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 68 time to evaluate : 0.306 Fit side-chains REVERT: A 184 TRP cc_start: 0.8452 (m100) cc_final: 0.7883 (m-10) REVERT: A 269 GLN cc_start: 0.8915 (tp40) cc_final: 0.8695 (tt0) REVERT: A 356 ASP cc_start: 0.8235 (OUTLIER) cc_final: 0.8025 (p0) REVERT: A 398 ASP cc_start: 0.7702 (p0) cc_final: 0.7258 (t0) REVERT: B 137 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8907 (tt) REVERT: B 218 GLN cc_start: 0.7877 (tp40) cc_final: 0.7453 (tm-30) REVERT: B 239 ASP cc_start: 0.7588 (t0) cc_final: 0.7274 (p0) REVERT: B 266 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.6732 (mp0) REVERT: B 314 ASP cc_start: 0.8259 (m-30) cc_final: 0.7950 (m-30) REVERT: B 365 MET cc_start: 0.9313 (mtt) cc_final: 0.9028 (ttm) REVERT: B 392 ASP cc_start: 0.7908 (t0) cc_final: 0.7697 (t0) REVERT: B 421 ARG cc_start: 0.7940 (ttm-80) cc_final: 0.7138 (ptm-80) REVERT: B 451 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7578 (m-10) outliers start: 27 outliers final: 10 residues processed: 90 average time/residue: 0.3753 time to fit residues: 36.9649 Evaluate side-chains 77 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 63 time to evaluate : 0.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 356 ASP Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 138 LEU Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 5 optimal weight: 0.5980 chunk 90 optimal weight: 4.9990 chunk 92 optimal weight: 0.7980 chunk 51 optimal weight: 0.8980 chunk 13 optimal weight: 0.7980 chunk 15 optimal weight: 0.7980 chunk 64 optimal weight: 7.9990 chunk 39 optimal weight: 2.9990 chunk 26 optimal weight: 0.9990 chunk 77 optimal weight: 0.9980 chunk 47 optimal weight: 0.5980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 47 GLN B 501 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.108200 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2948 r_free = 0.2948 target = 0.076742 restraints weight = 13549.468| |-----------------------------------------------------------------------------| r_work (start): 0.2937 rms_B_bonded: 3.17 r_work: 0.2800 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2800 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8586 moved from start: 0.2536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 7712 Z= 0.126 Angle : 1.192 33.110 10516 Z= 0.453 Chirality : 0.107 1.810 1233 Planarity : 0.004 0.050 1282 Dihedral : 22.323 178.215 1358 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.09 % Favored : 92.80 % Rotamer: Outliers : 3.17 % Allowed : 15.21 % Favored : 81.62 % 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 are not related in a simple way. whole: 0.13 (0.28), residues: 931 helix: 1.61 (0.24), residues: 503 sheet: -0.68 (0.61), residues: 67 loop : -2.06 (0.31), residues: 361 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 440 TYR 0.014 0.001 TYR A 629 PHE 0.013 0.001 PHE B 351 TRP 0.010 0.001 TRP A 220 HIS 0.004 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00276 / 0.13 ( 7703) covalent geometry : angle 1.18160 / 0.45 (10490) SS BOND : bond 0.00094 / 0.05 ( 1) SS BOND : angle 2.97774 / 1.60 ( 2) hydrogen bonds : bond 0.04518 / 2.92 ( 393) hydrogen bonds : angle 4.06098 / 2.77 ( 1128) link_BETA1-4 : bond 0.00415 / 0.20 ( 4) link_BETA1-4 : angle 2.07770 / 1.01 ( 12) link_NAG-ASN : bond 0.00307 / 0.15 ( 4) link_NAG-ASN : angle 4.24373 / 2.05 ( 12) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 73 time to evaluate : 0.344 Fit side-chains REVERT: A 170 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8569 (tm) REVERT: A 184 TRP cc_start: 0.8469 (m100) cc_final: 0.7887 (m-10) REVERT: A 269 GLN cc_start: 0.8895 (tp40) cc_final: 0.8685 (tt0) REVERT: A 336 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.8194 (pm20) REVERT: A 398 ASP cc_start: 0.7713 (p0) cc_final: 0.7268 (OUTLIER) REVERT: B 137 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.8892 (tt) REVERT: B 218 GLN cc_start: 0.7801 (tp40) cc_final: 0.7419 (tm-30) REVERT: B 239 ASP cc_start: 0.7523 (t0) cc_final: 0.7275 (p0) REVERT: B 266 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.6592 (mp0) REVERT: B 314 ASP cc_start: 0.8258 (m-30) cc_final: 0.7907 (m-30) REVERT: B 365 MET cc_start: 0.9277 (mtt) cc_final: 0.8985 (ttm) REVERT: B 392 ASP cc_start: 0.7987 (t0) cc_final: 0.7738 (t0) REVERT: B 421 ARG cc_start: 0.7958 (ttm-80) cc_final: 0.7326 (ptm-80) REVERT: B 451 PHE cc_start: 0.8337 (OUTLIER) cc_final: 0.7559 (m-10) REVERT: B 462 PHE cc_start: 0.8194 (t80) cc_final: 0.7990 (t80) REVERT: B 466 LEU cc_start: 0.9071 (tp) cc_final: 0.8836 (mt) outliers start: 25 outliers final: 11 residues processed: 92 average time/residue: 0.4200 time to fit residues: 41.8375 Evaluate side-chains 77 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 62 time to evaluate : 0.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 41 optimal weight: 5.9990 chunk 67 optimal weight: 0.9990 chunk 42 optimal weight: 10.0000 chunk 73 optimal weight: 7.9990 chunk 59 optimal weight: 0.0970 chunk 86 optimal weight: 0.9980 chunk 43 optimal weight: 5.9990 chunk 25 optimal weight: 2.9990 chunk 23 optimal weight: 0.5980 chunk 79 optimal weight: 0.2980 chunk 1 optimal weight: 0.9980 overall best weight: 0.5978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 483 GLN B 47 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.108870 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.077970 restraints weight = 13659.542| |-----------------------------------------------------------------------------| r_work (start): 0.2949 rms_B_bonded: 3.13 r_work: 0.2808 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.2714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 7712 Z= 0.121 Angle : 1.183 32.781 10516 Z= 0.451 Chirality : 0.108 1.811 1233 Planarity : 0.004 0.048 1282 Dihedral : 22.249 178.715 1358 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.09 % Favored : 92.80 % Rotamer: Outliers : 3.17 % Allowed : 15.46 % Favored : 81.37 % 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 are not related in a simple way. whole: 0.33 (0.28), residues: 931 helix: 1.80 (0.24), residues: 501 sheet: -0.63 (0.61), residues: 67 loop : -1.98 (0.31), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 48 TYR 0.013 0.001 TYR A 629 PHE 0.013 0.001 PHE B 351 TRP 0.009 0.001 TRP A 220 HIS 0.003 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00261 / 0.12 ( 7703) covalent geometry : angle 1.17358 / 0.45 (10490) SS BOND : bond 0.00108 / 0.06 ( 1) SS BOND : angle 2.76814 / 1.49 ( 2) hydrogen bonds : bond 0.04338 / 2.79 ( 393) hydrogen bonds : angle 4.00225 / 2.72 ( 1128) link_BETA1-4 : bond 0.00509 / 0.25 ( 4) link_BETA1-4 : angle 2.03298 / 0.99 ( 12) link_NAG-ASN : bond 0.00296 / 0.15 ( 4) link_NAG-ASN : angle 4.12147 / 1.98 ( 12) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 67 time to evaluate : 0.336 Fit side-chains REVERT: A 170 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8468 (tm) REVERT: A 184 TRP cc_start: 0.8442 (m100) cc_final: 0.7845 (m-10) REVERT: A 336 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.8168 (pm20) REVERT: A 398 ASP cc_start: 0.7795 (p0) cc_final: 0.7295 (OUTLIER) REVERT: B 137 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8983 (tt) REVERT: B 218 GLN cc_start: 0.7713 (tp40) cc_final: 0.7378 (tm-30) REVERT: B 266 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.6577 (mp0) REVERT: B 314 ASP cc_start: 0.8255 (m-30) cc_final: 0.7909 (m-30) REVERT: B 365 MET cc_start: 0.9273 (mtt) cc_final: 0.8980 (ttm) REVERT: B 421 ARG cc_start: 0.7962 (ttm-80) cc_final: 0.7427 (ptm-80) REVERT: B 451 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.7611 (m-10) outliers start: 25 outliers final: 12 residues processed: 87 average time/residue: 0.3980 time to fit residues: 37.8357 Evaluate side-chains 75 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 59 time to evaluate : 0.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 137 LEU Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 0 optimal weight: 6.9990 chunk 76 optimal weight: 0.8980 chunk 8 optimal weight: 0.8980 chunk 28 optimal weight: 0.9980 chunk 66 optimal weight: 7.9990 chunk 44 optimal weight: 5.9990 chunk 77 optimal weight: 0.7980 chunk 31 optimal weight: 3.9990 chunk 67 optimal weight: 0.9990 chunk 65 optimal weight: 4.9990 chunk 45 optimal weight: 8.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 483 GLN B 505 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.107984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2956 r_free = 0.2956 target = 0.077094 restraints weight = 13714.138| |-----------------------------------------------------------------------------| r_work (start): 0.2929 rms_B_bonded: 3.12 r_work: 0.2789 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.2726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 7712 Z= 0.137 Angle : 1.188 32.670 10516 Z= 0.454 Chirality : 0.108 1.811 1233 Planarity : 0.004 0.049 1282 Dihedral : 22.238 179.961 1358 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.41 % Favored : 92.48 % Rotamer: Outliers : 3.30 % Allowed : 16.22 % Favored : 80.48 % 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 are not related in a simple way. whole: 0.42 (0.28), residues: 931 helix: 1.85 (0.24), residues: 501 sheet: -0.63 (0.61), residues: 67 loop : -1.90 (0.32), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 48 TYR 0.013 0.001 TYR A 629 PHE 0.015 0.001 PHE B 474 TRP 0.009 0.001 TRP A 220 HIS 0.003 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00310 / 0.14 ( 7703) covalent geometry : angle 1.17899 / 0.45 (10490) SS BOND : bond 0.00559 / 0.29 ( 1) SS BOND : angle 3.28482 / 1.76 ( 2) hydrogen bonds : bond 0.04577 / 2.95 ( 393) hydrogen bonds : angle 4.03415 / 2.74 ( 1128) link_BETA1-4 : bond 0.00496 / 0.25 ( 4) link_BETA1-4 : angle 2.00913 / 0.97 ( 12) link_NAG-ASN : bond 0.00256 / 0.13 ( 4) link_NAG-ASN : angle 4.03517 / 1.94 ( 12) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 60 time to evaluate : 0.299 Fit side-chains REVERT: A 170 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8459 (tm) REVERT: A 184 TRP cc_start: 0.8469 (m100) cc_final: 0.7894 (m-10) REVERT: A 336 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.8232 (pm20) REVERT: A 398 ASP cc_start: 0.7703 (p0) cc_final: 0.7275 (OUTLIER) REVERT: B 48 ARG cc_start: 0.8508 (mtt90) cc_final: 0.8164 (mtp85) REVERT: B 218 GLN cc_start: 0.7727 (tp40) cc_final: 0.7381 (tm-30) REVERT: B 266 GLU cc_start: 0.8430 (OUTLIER) cc_final: 0.6573 (mp0) REVERT: B 314 ASP cc_start: 0.8285 (m-30) cc_final: 0.7935 (m-30) REVERT: B 365 MET cc_start: 0.9269 (mtt) cc_final: 0.8970 (ttm) REVERT: B 421 ARG cc_start: 0.7980 (ttm-80) cc_final: 0.7500 (ptm-80) REVERT: B 451 PHE cc_start: 0.8363 (OUTLIER) cc_final: 0.7527 (m-10) outliers start: 26 outliers final: 14 residues processed: 81 average time/residue: 0.4172 time to fit residues: 36.7988 Evaluate side-chains 76 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 59 time to evaluate : 0.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 170 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 83 optimal weight: 0.6980 chunk 19 optimal weight: 2.9990 chunk 39 optimal weight: 0.8980 chunk 84 optimal weight: 0.6980 chunk 21 optimal weight: 0.9980 chunk 82 optimal weight: 0.9980 chunk 74 optimal weight: 1.9990 chunk 49 optimal weight: 0.2980 chunk 66 optimal weight: 3.9990 chunk 65 optimal weight: 9.9990 chunk 73 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 483 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.108754 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.077928 restraints weight = 13707.664| |-----------------------------------------------------------------------------| r_work (start): 0.2948 rms_B_bonded: 3.14 r_work: 0.2806 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8586 moved from start: 0.2845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 7712 Z= 0.124 Angle : 1.184 32.394 10516 Z= 0.451 Chirality : 0.108 1.817 1233 Planarity : 0.004 0.050 1282 Dihedral : 22.173 179.158 1358 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.20 % Favored : 92.70 % Rotamer: Outliers : 2.92 % Allowed : 16.22 % Favored : 80.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.60 (0.29), residues: 931 helix: 2.03 (0.24), residues: 496 sheet: -0.63 (0.61), residues: 67 loop : -1.79 (0.32), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 48 TYR 0.015 0.001 TYR A 629 PHE 0.012 0.001 PHE B 351 TRP 0.010 0.001 TRP A 220 HIS 0.003 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00274 / 0.12 ( 7703) covalent geometry : angle 1.17505 / 0.45 (10490) SS BOND : bond 0.00251 / 0.13 ( 1) SS BOND : angle 2.95422 / 1.59 ( 2) hydrogen bonds : bond 0.04343 / 2.79 ( 393) hydrogen bonds : angle 3.98236 / 2.70 ( 1128) link_BETA1-4 : bond 0.00489 / 0.24 ( 4) link_BETA1-4 : angle 1.98126 / 0.96 ( 12) link_NAG-ASN : bond 0.00266 / 0.13 ( 4) link_NAG-ASN : angle 3.88929 / 1.87 ( 12) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 63 time to evaluate : 0.314 Fit side-chains REVERT: A 184 TRP cc_start: 0.8460 (m100) cc_final: 0.7883 (m-10) REVERT: A 336 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.8231 (pm20) REVERT: A 398 ASP cc_start: 0.7734 (p0) cc_final: 0.7303 (OUTLIER) REVERT: B 218 GLN cc_start: 0.7723 (tp40) cc_final: 0.7388 (tm-30) REVERT: B 266 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.6568 (mp0) REVERT: B 314 ASP cc_start: 0.8275 (m-30) cc_final: 0.7945 (m-30) REVERT: B 365 MET cc_start: 0.9269 (mtt) cc_final: 0.8968 (ttm) REVERT: B 421 ARG cc_start: 0.7990 (ttm-80) cc_final: 0.7461 (ptm-80) REVERT: B 451 PHE cc_start: 0.8342 (OUTLIER) cc_final: 0.7571 (m-10) REVERT: B 507 THR cc_start: 0.5043 (OUTLIER) cc_final: 0.4763 (p) outliers start: 23 outliers final: 13 residues processed: 83 average time/residue: 0.4234 time to fit residues: 38.1822 Evaluate side-chains 76 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 60 time to evaluate : 0.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 207 ARG Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 164 CYS Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 64 optimal weight: 0.6980 chunk 23 optimal weight: 2.9990 chunk 83 optimal weight: 2.9990 chunk 11 optimal weight: 2.9990 chunk 63 optimal weight: 0.9990 chunk 7 optimal weight: 0.0370 chunk 85 optimal weight: 0.0470 chunk 90 optimal weight: 0.0570 chunk 40 optimal weight: 0.6980 chunk 55 optimal weight: 0.9990 chunk 52 optimal weight: 5.9990 overall best weight: 0.3074 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 483 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.110476 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.079814 restraints weight = 13555.298| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 3.12 r_work: 0.2844 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2844 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 moved from start: 0.3049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 7712 Z= 0.114 Angle : 1.181 32.098 10516 Z= 0.452 Chirality : 0.109 1.828 1233 Planarity : 0.004 0.049 1282 Dihedral : 22.081 178.221 1358 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.87 % Favored : 93.13 % Rotamer: Outliers : 2.03 % Allowed : 17.36 % Favored : 80.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.71 (0.29), residues: 931 helix: 2.07 (0.24), residues: 501 sheet: -0.24 (0.70), residues: 52 loop : -1.74 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 48 TYR 0.013 0.001 TYR A 629 PHE 0.024 0.001 PHE B 330 TRP 0.021 0.001 TRP B 477 HIS 0.003 0.000 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00241 / 0.11 ( 7703) covalent geometry : angle 1.17362 / 0.45 (10490) SS BOND : bond 0.00137 / 0.07 ( 1) SS BOND : angle 2.45971 / 1.33 ( 2) hydrogen bonds : bond 0.03837 / 2.44 ( 393) hydrogen bonds : angle 3.90379 / 2.66 ( 1128) link_BETA1-4 : bond 0.00497 / 0.24 ( 4) link_BETA1-4 : angle 1.96433 / 0.95 ( 12) link_NAG-ASN : bond 0.00312 / 0.16 ( 4) link_NAG-ASN : angle 3.78703 / 1.81 ( 12) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 66 time to evaluate : 0.318 Fit side-chains REVERT: A 184 TRP cc_start: 0.8446 (m100) cc_final: 0.7852 (m-10) REVERT: A 275 GLN cc_start: 0.8631 (mt0) cc_final: 0.8088 (pp30) REVERT: A 336 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.8170 (pm20) REVERT: A 398 ASP cc_start: 0.7695 (p0) cc_final: 0.7303 (t0) REVERT: B 137 LEU cc_start: 0.9160 (tt) cc_final: 0.8847 (tt) REVERT: B 218 GLN cc_start: 0.7723 (tp40) cc_final: 0.7390 (tm-30) REVERT: B 266 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.6427 (mp0) REVERT: B 314 ASP cc_start: 0.8211 (m-30) cc_final: 0.7877 (m-30) REVERT: B 365 MET cc_start: 0.9241 (mtt) cc_final: 0.8947 (ttm) REVERT: B 421 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7474 (ptm-80) REVERT: B 451 PHE cc_start: 0.8338 (OUTLIER) cc_final: 0.7623 (m-10) REVERT: B 507 THR cc_start: 0.5317 (OUTLIER) cc_final: 0.5064 (p) outliers start: 16 outliers final: 9 residues processed: 79 average time/residue: 0.4505 time to fit residues: 38.5126 Evaluate side-chains 67 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 54 time to evaluate : 0.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 8 optimal weight: 1.9990 chunk 36 optimal weight: 0.9980 chunk 64 optimal weight: 0.9980 chunk 87 optimal weight: 1.9990 chunk 27 optimal weight: 2.9990 chunk 16 optimal weight: 0.0670 chunk 22 optimal weight: 1.9990 chunk 21 optimal weight: 0.9990 chunk 35 optimal weight: 2.9990 chunk 80 optimal weight: 0.6980 chunk 55 optimal weight: 0.9990 overall best weight: 0.7520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.108852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.078210 restraints weight = 13661.500| |-----------------------------------------------------------------------------| r_work (start): 0.2955 rms_B_bonded: 3.11 r_work: 0.2818 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.2818 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8576 moved from start: 0.2998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7712 Z= 0.132 Angle : 1.191 32.231 10516 Z= 0.460 Chirality : 0.109 1.824 1233 Planarity : 0.004 0.049 1282 Dihedral : 22.056 177.973 1358 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 5.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.20 % Favored : 92.80 % Rotamer: Outliers : 2.15 % Allowed : 18.00 % Favored : 79.85 % 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 are not related in a simple way. whole: 0.75 (0.29), residues: 931 helix: 2.10 (0.24), residues: 496 sheet: -0.26 (0.69), residues: 52 loop : -1.66 (0.31), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 614 TYR 0.013 0.001 TYR A 629 PHE 0.012 0.001 PHE B 351 TRP 0.028 0.001 TRP B 477 HIS 0.003 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00300 / 0.13 ( 7703) covalent geometry : angle 1.18293 / 0.46 (10490) SS BOND : bond 0.00051 / 0.03 ( 1) SS BOND : angle 2.90038 / 1.57 ( 2) hydrogen bonds : bond 0.04276 / 2.75 ( 393) hydrogen bonds : angle 3.97873 / 2.72 ( 1128) link_BETA1-4 : bond 0.00410 / 0.20 ( 4) link_BETA1-4 : angle 1.94439 / 0.94 ( 12) link_NAG-ASN : bond 0.00250 / 0.13 ( 4) link_NAG-ASN : angle 3.75063 / 1.79 ( 12) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1862 Ramachandran restraints generated. 931 Oldfield, 0 Emsley, 931 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 60 time to evaluate : 0.381 Fit side-chains REVERT: A 184 TRP cc_start: 0.8486 (m100) cc_final: 0.7901 (m-10) REVERT: A 189 LEU cc_start: 0.8808 (tt) cc_final: 0.8602 (tt) REVERT: A 336 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.8197 (pm20) REVERT: A 398 ASP cc_start: 0.7712 (p0) cc_final: 0.7317 (t0) REVERT: A 485 MET cc_start: 0.8921 (tpp) cc_final: 0.8430 (mpp) REVERT: B 218 GLN cc_start: 0.7730 (tp40) cc_final: 0.7394 (tm-30) REVERT: B 266 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.6601 (mp0) REVERT: B 314 ASP cc_start: 0.8213 (m-30) cc_final: 0.7872 (m-30) REVERT: B 365 MET cc_start: 0.9250 (mtt) cc_final: 0.8954 (ttm) REVERT: B 391 LYS cc_start: 0.8055 (pmtt) cc_final: 0.7084 (mmtp) REVERT: B 392 ASP cc_start: 0.8429 (t0) cc_final: 0.8183 (t0) REVERT: B 421 ARG cc_start: 0.7972 (ttm-80) cc_final: 0.7646 (tmt-80) REVERT: B 451 PHE cc_start: 0.8343 (OUTLIER) cc_final: 0.7619 (m-10) REVERT: B 478 TRP cc_start: 0.8278 (t60) cc_final: 0.7871 (t60) REVERT: B 507 THR cc_start: 0.5623 (OUTLIER) cc_final: 0.5394 (p) outliers start: 17 outliers final: 8 residues processed: 73 average time/residue: 0.4818 time to fit residues: 37.9745 Evaluate side-chains 71 residues out of total 789 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 59 time to evaluate : 0.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 336 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain B residue 224 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 451 PHE Chi-restraints excluded: chain B residue 466 LEU Chi-restraints excluded: chain B residue 507 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 93 random chunks: chunk 18 optimal weight: 3.9990 chunk 42 optimal weight: 8.9990 chunk 61 optimal weight: 2.9990 chunk 65 optimal weight: 0.9990 chunk 37 optimal weight: 0.8980 chunk 7 optimal weight: 2.9990 chunk 30 optimal weight: 0.6980 chunk 54 optimal weight: 2.9990 chunk 83 optimal weight: 1.9990 chunk 15 optimal weight: 2.9990 chunk 90 optimal weight: 6.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 483 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.106134 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2924 r_free = 0.2924 target = 0.075221 restraints weight = 13565.121| |-----------------------------------------------------------------------------| r_work (start): 0.2898 rms_B_bonded: 3.12 r_work: 0.2759 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.2759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8624 moved from start: 0.2825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 7712 Z= 0.187 Angle : 1.214 32.547 10516 Z= 0.475 Chirality : 0.109 1.812 1233 Planarity : 0.004 0.048 1282 Dihedral : 22.148 178.799 1358 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 6.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.52 % Favored : 92.48 % Rotamer: Outliers : 1.65 % Allowed : 18.63 % Favored : 79.72 % 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 are not related in a simple way. whole: 0.56 (0.29), residues: 931 helix: 1.94 (0.24), residues: 500 sheet: -0.81 (0.59), residues: 71 loop : -1.73 (0.32), residues: 360 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 141 TYR 0.013 0.002 TYR A 629 PHE 0.021 0.002 PHE B 330 TRP 0.026 0.001 TRP B 477 HIS 0.004 0.001 HIS B 367 Details of bonding type rmsd/Z covalent geometry : bond 0.00438 / 0.19 ( 7703) covalent geometry : angle 1.20684 / 0.47 (10490) SS BOND : bond 0.00229 / 0.12 ( 1) SS BOND : angle 2.77617 / 1.48 ( 2) hydrogen bonds : bond 0.05236 / 3.39 ( 393) hydrogen bonds : angle 4.18069 / 2.84 ( 1128) link_BETA1-4 : bond 0.00470 / 0.23 ( 4) link_BETA1-4 : angle 1.95569 / 0.94 ( 12) link_NAG-ASN : bond 0.00159 / 0.08 ( 4) link_NAG-ASN : angle 3.73248 / 1.79 ( 12) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2225.43 seconds wall clock time: 38 minutes 59.05 seconds (2339.05 seconds total)