Starting phenix.real_space_refine on Mon Sep 30 07:07:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652_trim.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652_trim.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sob_40652/09_2024/8sob_40652_trim.cif" } resolution = 3.9 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: 6 Type Number sf(0) Gaussians P 2 5.49 5 S 62 5.16 5 C 7804 2.51 5 N 2075 2.21 5 O 2218 1.98 5 H 12255 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 24416 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 16374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1005, 16374 Classifications: {'peptide': 1005} Link IDs: {'PCIS': 1, 'PTRANS': 44, 'TRANS': 959} Chain breaks: 6 Chain: "B" Number of atoms: 8015 Number of conformers: 1 Conformer: "" Number of residues, atoms: 502, 8015 Classifications: {'peptide': 502} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 476} Chain breaks: 8 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 12.09, per 1000 atoms: 0.50 Number of scatterers: 24416 At special positions: 0 Unit cell: (101.52, 116.64, 141.48, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 62 16.00 P 2 15.00 O 2218 8.00 N 2075 7.00 C 7804 6.00 H 12255 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.71 Conformation dependent library (CDL) restraints added in 2.2 seconds 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2880 Finding SS restraints... Secondary structure from input PDB file: 65 helices and 15 sheets defined 51.8% alpha, 17.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.75 Creating SS restraints... Processing helix chain 'A' and resid 66 through 82 removed outlier: 3.608A pdb=" N GLU A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 91 removed outlier: 4.002A pdb=" N TYR A 88 " --> pdb=" O SER A 84 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU A 91 " --> pdb=" O PHE A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 94 No H-bonds generated for 'chain 'A' and resid 92 through 94' Processing helix chain 'A' and resid 115 through 118 Processing helix chain 'A' and resid 119 through 129 removed outlier: 4.017A pdb=" N ARG A 123 " --> pdb=" O LEU A 119 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 159 Processing helix chain 'A' and resid 171 through 180 Processing helix chain 'A' and resid 180 through 190 removed outlier: 3.699A pdb=" N ARG A 184 " --> pdb=" O LEU A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 199 Processing helix chain 'A' and resid 208 through 215 removed outlier: 3.543A pdb=" N LYS A 213 " --> pdb=" O GLU A 209 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LYS A 214 " --> pdb=" O TYR A 210 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE A 215 " --> pdb=" O LEU A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 240 through 253 Processing helix chain 'A' and resid 255 through 260 Processing helix chain 'A' and resid 266 through 270 Processing helix chain 'A' and resid 286 through 289 Processing helix chain 'A' and resid 290 through 300 Processing helix chain 'A' and resid 312 through 317 Processing helix chain 'A' and resid 335 through 340 Processing helix chain 'A' and resid 345 through 349 Processing helix chain 'A' and resid 355 through 357 No H-bonds generated for 'chain 'A' and resid 355 through 357' Processing helix chain 'A' and resid 421 through 423 No H-bonds generated for 'chain 'A' and resid 421 through 423' Processing helix chain 'A' and resid 548 through 560 Processing helix chain 'A' and resid 568 through 578 Processing helix chain 'A' and resid 578 through 583 Processing helix chain 'A' and resid 584 through 587 removed outlier: 7.152A pdb=" N LYS A 587 " --> pdb=" O LYS A 584 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 584 through 587' Processing helix chain 'A' and resid 588 through 596 removed outlier: 3.771A pdb=" N SER A 594 " --> pdb=" O PRO A 590 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER A 595 " --> pdb=" O LYS A 591 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL A 596 " --> pdb=" O LEU A 592 " (cutoff:3.500A) Processing helix chain 'A' and resid 600 through 613 removed outlier: 3.888A pdb=" N LYS A 613 " --> pdb=" O GLN A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 620 Processing helix chain 'A' and resid 623 through 632 removed outlier: 3.611A pdb=" N GLN A 629 " --> pdb=" O GLY A 625 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU A 630 " --> pdb=" O LEU A 626 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU A 631 " --> pdb=" O THR A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 649 removed outlier: 3.810A pdb=" N ARG A 641 " --> pdb=" O ASP A 637 " (cutoff:3.500A) Processing helix chain 'A' and resid 652 through 667 removed outlier: 3.538A pdb=" N VAL A 656 " --> pdb=" O GLU A 652 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N LEU A 661 " --> pdb=" O LEU A 657 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N GLN A 662 " --> pdb=" O HIS A 658 " (cutoff:3.500A) Processing helix chain 'A' and resid 668 through 670 No H-bonds generated for 'chain 'A' and resid 668 through 670' Processing helix chain 'A' and resid 675 through 688 removed outlier: 3.952A pdb=" N ARG A 679 " --> pdb=" O SER A 675 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN A 688 " --> pdb=" O ARG A 684 " (cutoff:3.500A) Processing helix chain 'A' and resid 689 through 706 removed outlier: 3.503A pdb=" N GLN A 705 " --> pdb=" O SER A 701 " (cutoff:3.500A) Processing helix chain 'A' and resid 709 through 722 Processing helix chain 'A' and resid 726 through 751 Processing helix chain 'A' and resid 761 through 777 Processing helix chain 'A' and resid 838 through 858 Processing helix chain 'A' and resid 888 through 896 removed outlier: 3.805A pdb=" N THR A 895 " --> pdb=" O ILE A 891 " (cutoff:3.500A) Processing helix chain 'A' and resid 904 through 915 removed outlier: 4.199A pdb=" N SER A 908 " --> pdb=" O ASP A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 917 through 943 Processing helix chain 'A' and resid 988 through 996 removed outlier: 3.579A pdb=" N LEU A 992 " --> pdb=" O THR A 988 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1022 Processing helix chain 'A' and resid 1023 through 1038 Processing helix chain 'A' and resid 1044 through 1056 removed outlier: 4.398A pdb=" N ILE A1048 " --> pdb=" O SER A1044 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR A1056 " --> pdb=" O ARG A1052 " (cutoff:3.500A) Processing helix chain 'A' and resid 1060 through 1079 removed outlier: 3.967A pdb=" N GLY A1079 " --> pdb=" O CYS A1075 " (cutoff:3.500A) Processing helix chain 'A' and resid 1080 through 1092 Processing helix chain 'B' and resid 8 through 22 Processing helix chain 'B' and resid 39 through 49 Processing helix chain 'B' and resid 51 through 73 removed outlier: 4.047A pdb=" N PHE B 55 " --> pdb=" O ASP B 51 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU B 56 " --> pdb=" O PRO B 52 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 92 removed outlier: 3.579A pdb=" N LEU B 81 " --> pdb=" O LEU B 77 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LEU B 90 " --> pdb=" O TYR B 86 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 110 Processing helix chain 'B' and resid 118 through 136 Processing helix chain 'B' and resid 138 through 150 Processing helix chain 'B' and resid 172 through 184 Processing helix chain 'B' and resid 188 through 206 Processing helix chain 'B' and resid 210 through 220 removed outlier: 3.671A pdb=" N SER B 220 " --> pdb=" O ARG B 216 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 243 Processing helix chain 'B' and resid 245 through 265 removed outlier: 3.734A pdb=" N GLN B 251 " --> pdb=" O ALA B 247 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 270 removed outlier: 3.655A pdb=" N VAL B 269 " --> pdb=" O PHE B 266 " (cutoff:3.500A) Processing helix chain 'B' and resid 299 through 307 removed outlier: 3.664A pdb=" N LEU B 306 " --> pdb=" O GLN B 302 " (cutoff:3.500A) Processing helix chain 'B' and resid 522 through 543 removed outlier: 3.847A pdb=" N LYS B 528 " --> pdb=" O ARG B 524 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA B 532 " --> pdb=" O LYS B 528 " (cutoff:3.500A) Processing helix chain 'B' and resid 545 through 550 removed outlier: 3.593A pdb=" N PHE B 549 " --> pdb=" O LEU B 545 " (cutoff:3.500A) Processing helix chain 'B' and resid 605 through 613 removed outlier: 3.693A pdb=" N LEU B 609 " --> pdb=" O ILE B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 613 through 620 Processing helix chain 'B' and resid 650 through 663 Processing sheet with id=AA1, first strand: chain 'A' and resid 55 through 61 Processing sheet with id=AA2, first strand: chain 'A' and resid 136 through 139 Processing sheet with id=AA3, first strand: chain 'A' and resid 229 through 236 removed outlier: 4.564A pdb=" N ILE A 303 " --> pdb=" O PHE A 221 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LEU A 307 " --> pdb=" O HIS A 225 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 352 through 353 removed outlier: 6.345A pdb=" N VAL A 352 " --> pdb=" O ALA A 528 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 407 through 419 removed outlier: 6.511A pdb=" N ARG A 366 " --> pdb=" O TRP A 410 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N VAL A 412 " --> pdb=" O LYS A 364 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N LYS A 364 " --> pdb=" O VAL A 412 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LEU A 414 " --> pdb=" O ARG A 362 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ARG A 362 " --> pdb=" O LEU A 414 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N PHE A 416 " --> pdb=" O LYS A 360 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N LYS A 360 " --> pdb=" O PHE A 416 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N SER A 517 " --> pdb=" O ARG A 366 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N ILE A 368 " --> pdb=" O SER A 515 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N SER A 515 " --> pdb=" O ILE A 368 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 392 through 398 removed outlier: 6.547A pdb=" N ILE A 387 " --> pdb=" O LEU A 394 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLN A 396 " --> pdb=" O ALA A 385 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N ALA A 385 " --> pdb=" O GLN A 396 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ARG A 398 " --> pdb=" O VAL A 383 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N VAL A 383 " --> pdb=" O ARG A 398 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 392 through 398 removed outlier: 6.547A pdb=" N ILE A 387 " --> pdb=" O LEU A 394 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLN A 396 " --> pdb=" O ALA A 385 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N ALA A 385 " --> pdb=" O GLN A 396 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ARG A 398 " --> pdb=" O VAL A 383 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N VAL A 383 " --> pdb=" O ARG A 398 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU A 431 " --> pdb=" O TYR A 463 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N TYR A 463 " --> pdb=" O LEU A 431 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N ILE A 433 " --> pdb=" O LEU A 461 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR A 463 " --> pdb=" O TRP A 485 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 783 through 784 Processing sheet with id=AA9, first strand: chain 'A' and resid 802 through 803 removed outlier: 6.509A pdb=" N ILE A 876 " --> pdb=" O THR A 872 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 885 through 887 Processing sheet with id=AB2, first strand: chain 'B' and resid 289 through 292 removed outlier: 6.372A pdb=" N THR B 162 " --> pdb=" O TYR B 289 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N TYR B 291 " --> pdb=" O THR B 162 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N LEU B 164 " --> pdb=" O TYR B 291 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL B 161 " --> pdb=" O ARG B 516 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N VAL B 518 " --> pdb=" O VAL B 161 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N VAL B 163 " --> pdb=" O VAL B 518 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N PHE B 520 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N LEU B 165 " --> pdb=" O PHE B 520 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 665 through 667 removed outlier: 3.792A pdb=" N ILE B 869 " --> pdb=" O VAL B 667 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 683 through 688 removed outlier: 7.042A pdb=" N GLN B 673 " --> pdb=" O VAL B 832 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N VAL B 832 " --> pdb=" O GLN B 673 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU B 675 " --> pdb=" O CYS B 830 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N CYS B 830 " --> pdb=" O GLU B 675 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N THR B 677 " --> pdb=" O ILE B 828 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 683 through 688 removed outlier: 7.042A pdb=" N GLN B 673 " --> pdb=" O VAL B 832 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N VAL B 832 " --> pdb=" O GLN B 673 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLU B 675 " --> pdb=" O CYS B 830 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N CYS B 830 " --> pdb=" O GLU B 675 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N THR B 677 " --> pdb=" O ILE B 828 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N LYS B 822 " --> pdb=" O LEU B 816 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU B 816 " --> pdb=" O LYS B 822 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N SER B 826 " --> pdb=" O PHE B 812 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N PHE B 812 " --> pdb=" O SER B 826 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 692 through 694 removed outlier: 3.832A pdb=" N LEU B 774 " --> pdb=" O SER B 795 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N SER B 795 " --> pdb=" O LEU B 774 " (cutoff:3.500A) 630 hydrogen bonds defined for protein. 1776 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: 9.82 Time building geometry restraints manager: 8.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.83 - 1.03: 12218 1.03 - 1.22: 38 1.22 - 1.42: 5109 1.42 - 1.61: 7231 1.61 - 1.81: 87 Bond restraints: 24683 Sorted by residual: bond pdb=" CB ILE A1051 " pdb=" CG2 ILE A1051 " ideal model delta sigma weight residual 1.521 1.452 0.069 3.30e-02 9.18e+02 4.36e+00 bond pdb=" CB TRP B 115 " pdb=" CG TRP B 115 " ideal model delta sigma weight residual 1.498 1.451 0.047 3.10e-02 1.04e+03 2.26e+00 bond pdb=" C4 ADP A1201 " pdb=" C5 ADP A1201 " ideal model delta sigma weight residual 1.490 1.460 0.030 2.00e-02 2.50e+03 2.19e+00 bond pdb=" CB PHE A 832 " pdb=" CG PHE A 832 " ideal model delta sigma weight residual 1.502 1.469 0.033 2.30e-02 1.89e+03 2.07e+00 bond pdb=" CB PHE A 696 " pdb=" CG PHE A 696 " ideal model delta sigma weight residual 1.502 1.469 0.033 2.30e-02 1.89e+03 2.02e+00 ... (remaining 24678 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.28: 43032 1.28 - 2.56: 1515 2.56 - 3.85: 132 3.85 - 5.13: 23 5.13 - 6.41: 7 Bond angle restraints: 44709 Sorted by residual: angle pdb=" N GLY A 133 " pdb=" CA GLY A 133 " pdb=" C GLY A 133 " ideal model delta sigma weight residual 111.93 115.59 -3.66 1.15e+00 7.56e-01 1.01e+01 angle pdb=" N ILE A1048 " pdb=" CA ILE A1048 " pdb=" C ILE A1048 " ideal model delta sigma weight residual 111.09 107.92 3.17 1.25e+00 6.40e-01 6.42e+00 angle pdb=" CA CYS B 123 " pdb=" CB CYS B 123 " pdb=" SG CYS B 123 " ideal model delta sigma weight residual 114.40 108.66 5.74 2.30e+00 1.89e-01 6.24e+00 angle pdb=" N ILE B 525 " pdb=" CA ILE B 525 " pdb=" C ILE B 525 " ideal model delta sigma weight residual 113.16 109.57 3.59 1.49e+00 4.50e-01 5.81e+00 angle pdb=" O1B ADP A1201 " pdb=" PB ADP A1201 " pdb=" O2B ADP A1201 " ideal model delta sigma weight residual 119.90 113.49 6.41 3.00e+00 1.11e-01 4.56e+00 ... (remaining 44704 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.97: 11135 22.97 - 45.95: 323 45.95 - 68.92: 91 68.92 - 91.89: 5 91.89 - 114.87: 1 Dihedral angle restraints: 11555 sinusoidal: 6323 harmonic: 5232 Sorted by residual: dihedral pdb=" CD ARG A 641 " pdb=" NE ARG A 641 " pdb=" CZ ARG A 641 " pdb=" NH1 ARG A 641 " ideal model delta sinusoidal sigma weight residual 0.00 -73.39 73.39 1 1.00e+01 1.00e-02 6.86e+01 dihedral pdb=" C5' ADP A1201 " pdb=" O5' ADP A1201 " pdb=" PA ADP A1201 " pdb=" O2A ADP A1201 " ideal model delta sinusoidal sigma weight residual -60.00 -174.86 114.87 1 2.00e+01 2.50e-03 3.41e+01 dihedral pdb=" CD ARG A 579 " pdb=" NE ARG A 579 " pdb=" CZ ARG A 579 " pdb=" NH1 ARG A 579 " ideal model delta sinusoidal sigma weight residual 0.00 35.40 -35.40 1 1.00e+01 1.00e-02 1.77e+01 ... (remaining 11552 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 1301 0.034 - 0.069: 430 0.069 - 0.103: 133 0.103 - 0.137: 54 0.137 - 0.171: 3 Chirality restraints: 1921 Sorted by residual: chirality pdb=" CA PHE B 662 " pdb=" N PHE B 662 " pdb=" C PHE B 662 " pdb=" CB PHE B 662 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.32e-01 chirality pdb=" CA ILE A 387 " pdb=" N ILE A 387 " pdb=" C ILE A 387 " pdb=" CB ILE A 387 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.52e-01 chirality pdb=" CA PRO A 789 " pdb=" N PRO A 789 " pdb=" C PRO A 789 " pdb=" CB PRO A 789 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.14 2.00e-01 2.50e+01 5.18e-01 ... (remaining 1918 not shown) Planarity restraints: 3543 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 641 " 0.951 9.50e-02 1.11e+02 3.18e-01 1.15e+02 pdb=" NE ARG A 641 " -0.055 2.00e-02 2.50e+03 pdb=" CZ ARG A 641 " 0.028 2.00e-02 2.50e+03 pdb=" NH1 ARG A 641 " -0.032 2.00e-02 2.50e+03 pdb=" NH2 ARG A 641 " -0.021 2.00e-02 2.50e+03 pdb="HH11 ARG A 641 " -0.000 2.00e-02 2.50e+03 pdb="HH12 ARG A 641 " 0.017 2.00e-02 2.50e+03 pdb="HH21 ARG A 641 " -0.001 2.00e-02 2.50e+03 pdb="HH22 ARG A 641 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 579 " 0.541 9.50e-02 1.11e+02 1.81e-01 4.02e+01 pdb=" NE ARG A 579 " -0.033 2.00e-02 2.50e+03 pdb=" CZ ARG A 579 " 0.027 2.00e-02 2.50e+03 pdb=" NH1 ARG A 579 " -0.027 2.00e-02 2.50e+03 pdb=" NH2 ARG A 579 " -0.015 2.00e-02 2.50e+03 pdb="HH11 ARG A 579 " -0.001 2.00e-02 2.50e+03 pdb="HH12 ARG A 579 " 0.009 2.00e-02 2.50e+03 pdb="HH21 ARG A 579 " 0.000 2.00e-02 2.50e+03 pdb="HH22 ARG A 579 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN B 302 " -0.012 2.00e-02 2.50e+03 2.33e-02 5.42e+00 pdb=" C GLN B 302 " 0.040 2.00e-02 2.50e+03 pdb=" O GLN B 302 " -0.015 2.00e-02 2.50e+03 pdb=" N GLU B 303 " -0.014 2.00e-02 2.50e+03 ... (remaining 3540 not shown) Histogram of nonbonded interaction distances: 1.45 - 2.08: 431 2.08 - 2.71: 42579 2.71 - 3.34: 69060 3.34 - 3.97: 84048 3.97 - 4.60: 137292 Nonbonded interactions: 333410 Sorted by model distance: nonbonded pdb=" OD2 ASP A 637 " pdb=" H VAL A 640 " model vdw 1.452 2.450 nonbonded pdb=" O GLY B 521 " pdb=" H VAL B 559 " model vdw 1.487 2.450 nonbonded pdb=" OD2 ASP A 192 " pdb=" H LEU A 195 " model vdw 1.502 2.450 nonbonded pdb=" OD2 ASP A 674 " pdb="HH21 ARG A 679 " model vdw 1.550 2.450 nonbonded pdb="HD22 ASN A 465 " pdb=" O LYS A 501 " model vdw 1.560 2.450 ... (remaining 333405 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.990 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: 0.430 Extract box with map and model: 1.010 Check model and map are aligned: 0.190 Set scattering table: 0.240 Process input model: 54.160 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.080 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:3.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7997 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 : 0.006 0.069 12428 Z= 0.411 Angle : 0.629 6.409 16845 Z= 0.338 Chirality : 0.041 0.171 1921 Planarity : 0.011 0.409 2122 Dihedral : 11.264 114.866 4615 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.19 % Favored : 92.75 % Rotamer: Outliers : 2.74 % Allowed : 4.07 % Favored : 93.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.23), residues: 1475 helix: 1.48 (0.21), residues: 660 sheet: -1.47 (0.35), residues: 218 loop : -0.95 (0.26), residues: 597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 812 HIS 0.005 0.001 HIS A 129 PHE 0.016 0.002 PHE B 554 TYR 0.031 0.002 TYR B 658 ARG 0.048 0.001 ARG A 641 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 166 time to evaluate : 2.164 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 191 ARG cc_start: 0.8212 (OUTLIER) cc_final: 0.6438 (ptp90) REVERT: A 684 ARG cc_start: 0.8689 (OUTLIER) cc_final: 0.7506 (mmt180) REVERT: A 731 ASP cc_start: 0.8581 (m-30) cc_final: 0.8284 (m-30) REVERT: A 878 MET cc_start: 0.7554 (ttm) cc_final: 0.7340 (ttm) REVERT: A 953 MET cc_start: 0.8567 (OUTLIER) cc_final: 0.8323 (mtp) outliers start: 37 outliers final: 21 residues processed: 196 average time/residue: 0.6724 time to fit residues: 180.1725 Evaluate side-chains 114 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 90 time to evaluate : 2.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 330 THR Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 684 ARG Chi-restraints excluded: chain A residue 806 SER Chi-restraints excluded: chain A residue 860 LEU Chi-restraints excluded: chain A residue 953 MET Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 969 LEU Chi-restraints excluded: chain A residue 1036 MET Chi-restraints excluded: chain A residue 1047 ASP Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain B residue 20 CYS Chi-restraints excluded: chain B residue 22 HIS Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 535 ASN Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 771 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 126 optimal weight: 5.9990 chunk 113 optimal weight: 0.9980 chunk 63 optimal weight: 2.9990 chunk 38 optimal weight: 0.9980 chunk 76 optimal weight: 2.9990 chunk 60 optimal weight: 1.9990 chunk 117 optimal weight: 4.9990 chunk 45 optimal weight: 2.9990 chunk 71 optimal weight: 2.9990 chunk 87 optimal weight: 4.9990 chunk 136 optimal weight: 5.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 391 GLN A 639 ASN A 846 GLN A 967 HIS B 302 GLN B 670 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.2055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 12428 Z= 0.264 Angle : 0.568 6.366 16845 Z= 0.296 Chirality : 0.040 0.163 1921 Planarity : 0.005 0.047 2122 Dihedral : 6.755 76.153 1676 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.14 % Favored : 95.80 % Rotamer: Outliers : 1.70 % Allowed : 8.00 % Favored : 90.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.23), residues: 1475 helix: 1.42 (0.20), residues: 690 sheet: -1.71 (0.32), residues: 235 loop : -0.78 (0.28), residues: 550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 812 HIS 0.006 0.001 HIS A 129 PHE 0.012 0.001 PHE A 635 TYR 0.015 0.001 TYR A1050 ARG 0.006 0.000 ARG A 947 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 101 time to evaluate : 2.047 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: 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: symmetry clash REVERT: A 191 ARG cc_start: 0.8290 (OUTLIER) cc_final: 0.6318 (ptp90) REVERT: A 312 ASP cc_start: 0.8436 (t0) cc_final: 0.8229 (t70) REVERT: A 737 GLN cc_start: 0.8772 (OUTLIER) cc_final: 0.8570 (tt0) REVERT: A 778 ASN cc_start: 0.8273 (m-40) cc_final: 0.7904 (p0) REVERT: A 953 MET cc_start: 0.8774 (mtp) cc_final: 0.8470 (mtp) REVERT: B 515 LEU cc_start: 0.9572 (tp) cc_final: 0.9264 (tp) outliers start: 23 outliers final: 17 residues processed: 122 average time/residue: 0.6244 time to fit residues: 106.2242 Evaluate side-chains 110 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 91 time to evaluate : 2.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 330 THR Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 737 GLN Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1036 MET Chi-restraints excluded: chain A residue 1047 ASP Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain B residue 22 HIS Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 75 optimal weight: 2.9990 chunk 42 optimal weight: 3.9990 chunk 113 optimal weight: 4.9990 chunk 92 optimal weight: 2.9990 chunk 37 optimal weight: 2.9990 chunk 136 optimal weight: 4.9990 chunk 147 optimal weight: 9.9990 chunk 121 optimal weight: 4.9990 chunk 135 optimal weight: 6.9990 chunk 46 optimal weight: 0.6980 chunk 109 optimal weight: 0.7980 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 619 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.2474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 12428 Z= 0.269 Angle : 0.539 6.016 16845 Z= 0.278 Chirality : 0.039 0.151 1921 Planarity : 0.004 0.061 2122 Dihedral : 5.832 57.540 1653 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 3.40 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.47 % Favored : 95.46 % Rotamer: Outliers : 2.22 % Allowed : 7.70 % Favored : 90.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.22), residues: 1475 helix: 1.53 (0.20), residues: 688 sheet: -1.73 (0.32), residues: 236 loop : -0.79 (0.28), residues: 551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 697 HIS 0.004 0.001 HIS A 129 PHE 0.013 0.001 PHE A 416 TYR 0.016 0.001 TYR A1050 ARG 0.004 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 98 time to evaluate : 1.841 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: 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 191 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.6301 (ptp90) REVERT: A 312 ASP cc_start: 0.8428 (t0) cc_final: 0.8204 (t70) REVERT: A 706 SER cc_start: 0.8542 (t) cc_final: 0.8252 (p) REVERT: A 778 ASN cc_start: 0.8254 (m-40) cc_final: 0.7973 (p0) REVERT: A 1047 ASP cc_start: 0.8167 (m-30) cc_final: 0.7863 (t0) REVERT: B 515 LEU cc_start: 0.9555 (tp) cc_final: 0.9287 (tp) REVERT: B 619 ASN cc_start: 0.4545 (m-40) cc_final: 0.3652 (t0) outliers start: 30 outliers final: 18 residues processed: 124 average time/residue: 0.6186 time to fit residues: 107.7030 Evaluate side-chains 105 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 86 time to evaluate : 2.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 330 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 701 SER Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 529 VAL Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 134 optimal weight: 9.9990 chunk 102 optimal weight: 10.0000 chunk 70 optimal weight: 1.9990 chunk 15 optimal weight: 1.9990 chunk 65 optimal weight: 1.9990 chunk 91 optimal weight: 0.7980 chunk 136 optimal weight: 4.9990 chunk 144 optimal weight: 10.0000 chunk 71 optimal weight: 0.8980 chunk 129 optimal weight: 5.9990 chunk 39 optimal weight: 3.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8014 moved from start: 0.2834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 12428 Z= 0.206 Angle : 0.511 5.905 16845 Z= 0.259 Chirality : 0.038 0.152 1921 Planarity : 0.004 0.063 2122 Dihedral : 5.329 58.294 1646 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer: Outliers : 1.70 % Allowed : 9.48 % Favored : 88.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.23), residues: 1475 helix: 1.79 (0.20), residues: 684 sheet: -1.72 (0.32), residues: 236 loop : -0.69 (0.28), residues: 555 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 293 HIS 0.003 0.001 HIS A 199 PHE 0.016 0.001 PHE A 497 TYR 0.015 0.001 TYR A1050 ARG 0.007 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 93 time to evaluate : 1.896 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: 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 191 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.6131 (ptp90) REVERT: A 312 ASP cc_start: 0.8411 (t0) cc_final: 0.8183 (t70) REVERT: A 706 SER cc_start: 0.8567 (t) cc_final: 0.8256 (p) REVERT: A 778 ASN cc_start: 0.8237 (m-40) cc_final: 0.7969 (p0) REVERT: A 1047 ASP cc_start: 0.8124 (m-30) cc_final: 0.7816 (t0) REVERT: B 515 LEU cc_start: 0.9568 (tp) cc_final: 0.9292 (tp) REVERT: B 619 ASN cc_start: 0.4521 (m-40) cc_final: 0.3640 (t0) outliers start: 23 outliers final: 19 residues processed: 112 average time/residue: 0.6255 time to fit residues: 98.9542 Evaluate side-chains 108 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 88 time to evaluate : 2.034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 701 SER Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 808 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 120 optimal weight: 0.9990 chunk 82 optimal weight: 5.9990 chunk 2 optimal weight: 6.9990 chunk 107 optimal weight: 2.9990 chunk 59 optimal weight: 1.9990 chunk 123 optimal weight: 3.9990 chunk 100 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 74 optimal weight: 7.9990 chunk 130 optimal weight: 8.9990 chunk 36 optimal weight: 0.9980 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.2941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 12428 Z= 0.274 Angle : 0.530 6.003 16845 Z= 0.274 Chirality : 0.038 0.161 1921 Planarity : 0.004 0.052 2122 Dihedral : 5.264 58.500 1644 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 3.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.88 % Favored : 95.12 % Rotamer: Outliers : 2.22 % Allowed : 9.56 % Favored : 88.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.23), residues: 1475 helix: 1.66 (0.20), residues: 683 sheet: -1.78 (0.32), residues: 238 loop : -0.70 (0.28), residues: 554 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 293 HIS 0.004 0.001 HIS A 129 PHE 0.011 0.001 PHE A 497 TYR 0.016 0.001 TYR A1050 ARG 0.007 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 88 time to evaluate : 2.090 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: 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 191 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.6258 (ptp90) REVERT: A 211 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8949 (mt) REVERT: A 312 ASP cc_start: 0.8371 (t0) cc_final: 0.8141 (t70) REVERT: A 706 SER cc_start: 0.8552 (t) cc_final: 0.8273 (p) REVERT: A 778 ASN cc_start: 0.8284 (m-40) cc_final: 0.8004 (p0) REVERT: A 1047 ASP cc_start: 0.8136 (m-30) cc_final: 0.7833 (t0) REVERT: B 515 LEU cc_start: 0.9578 (tp) cc_final: 0.9309 (tp) REVERT: B 619 ASN cc_start: 0.4489 (m-40) cc_final: 0.3563 (t0) outliers start: 30 outliers final: 21 residues processed: 114 average time/residue: 0.6174 time to fit residues: 99.2784 Evaluate side-chains 107 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 84 time to evaluate : 2.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 211 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 330 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 701 SER Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 48 optimal weight: 0.7980 chunk 130 optimal weight: 8.9990 chunk 28 optimal weight: 1.9990 chunk 85 optimal weight: 4.9990 chunk 35 optimal weight: 0.9990 chunk 145 optimal weight: 10.0000 chunk 120 optimal weight: 5.9990 chunk 67 optimal weight: 2.9990 chunk 12 optimal weight: 3.9990 chunk 76 optimal weight: 1.9990 chunk 139 optimal weight: 6.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.3138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 12428 Z= 0.225 Angle : 0.510 6.491 16845 Z= 0.260 Chirality : 0.038 0.155 1921 Planarity : 0.004 0.090 2122 Dihedral : 5.193 59.406 1644 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 3.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.61 % Favored : 95.39 % Rotamer: Outliers : 1.93 % Allowed : 10.22 % Favored : 87.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.22), residues: 1475 helix: 1.78 (0.20), residues: 683 sheet: -1.74 (0.32), residues: 237 loop : -0.69 (0.28), residues: 555 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 293 HIS 0.003 0.001 HIS A 693 PHE 0.014 0.001 PHE A 270 TYR 0.014 0.001 TYR A1050 ARG 0.013 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 90 time to evaluate : 2.111 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: 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 191 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.6198 (ptp90) REVERT: A 312 ASP cc_start: 0.8417 (t0) cc_final: 0.8189 (t70) REVERT: A 706 SER cc_start: 0.8588 (t) cc_final: 0.8299 (p) REVERT: A 778 ASN cc_start: 0.8278 (m-40) cc_final: 0.7987 (p0) REVERT: A 1047 ASP cc_start: 0.8015 (m-30) cc_final: 0.7773 (t0) REVERT: B 196 LEU cc_start: 0.9276 (mt) cc_final: 0.9016 (mt) REVERT: B 515 LEU cc_start: 0.9561 (tp) cc_final: 0.9293 (tp) REVERT: B 619 ASN cc_start: 0.4449 (m-40) cc_final: 0.3565 (t0) outliers start: 26 outliers final: 21 residues processed: 112 average time/residue: 0.6214 time to fit residues: 98.7220 Evaluate side-chains 106 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 84 time to evaluate : 2.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 211 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 537 ASP Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 701 SER Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1048 ILE Chi-restraints excluded: chain B residue 22 HIS Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 16 optimal weight: 2.9990 chunk 82 optimal weight: 1.9990 chunk 105 optimal weight: 2.9990 chunk 122 optimal weight: 7.9990 chunk 81 optimal weight: 0.7980 chunk 144 optimal weight: 9.9990 chunk 90 optimal weight: 3.9990 chunk 88 optimal weight: 3.9990 chunk 66 optimal weight: 1.9990 chunk 89 optimal weight: 2.9990 chunk 57 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.3245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 12428 Z= 0.269 Angle : 0.531 6.831 16845 Z= 0.274 Chirality : 0.038 0.150 1921 Planarity : 0.004 0.056 2122 Dihedral : 5.215 59.567 1644 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 2.07 % Allowed : 10.59 % Favored : 87.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.22), residues: 1475 helix: 1.66 (0.20), residues: 683 sheet: -1.80 (0.31), residues: 238 loop : -0.72 (0.28), residues: 554 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 293 HIS 0.003 0.001 HIS A 129 PHE 0.010 0.001 PHE A 270 TYR 0.015 0.001 TYR A1050 ARG 0.009 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 89 time to evaluate : 2.213 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: 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 191 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.6326 (ptp90) REVERT: A 312 ASP cc_start: 0.8381 (t0) cc_final: 0.8148 (t70) REVERT: A 706 SER cc_start: 0.8600 (t) cc_final: 0.8320 (p) REVERT: A 778 ASN cc_start: 0.8246 (m-40) cc_final: 0.7981 (p0) REVERT: A 1047 ASP cc_start: 0.8040 (m-30) cc_final: 0.7791 (t0) REVERT: B 196 LEU cc_start: 0.9278 (mt) cc_final: 0.9016 (mt) REVERT: B 515 LEU cc_start: 0.9567 (tp) cc_final: 0.9297 (tp) REVERT: B 619 ASN cc_start: 0.4463 (m-40) cc_final: 0.3563 (t0) outliers start: 28 outliers final: 19 residues processed: 113 average time/residue: 0.6028 time to fit residues: 96.9028 Evaluate side-chains 106 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 86 time to evaluate : 2.124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 683 LYS Chi-restraints excluded: chain A residue 701 SER Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 92 THR Chi-restraints excluded: chain B residue 165 LEU Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 86 optimal weight: 0.9980 chunk 43 optimal weight: 5.9990 chunk 28 optimal weight: 3.9990 chunk 91 optimal weight: 0.6980 chunk 98 optimal weight: 0.5980 chunk 71 optimal weight: 0.9990 chunk 13 optimal weight: 0.9980 chunk 113 optimal weight: 3.9990 chunk 131 optimal weight: 6.9990 chunk 138 optimal weight: 1.9990 chunk 126 optimal weight: 2.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.3379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 12428 Z= 0.149 Angle : 0.485 7.055 16845 Z= 0.243 Chirality : 0.038 0.151 1921 Planarity : 0.004 0.051 2122 Dihedral : 4.807 59.020 1640 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 3.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 1.11 % Allowed : 11.70 % Favored : 87.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.23), residues: 1475 helix: 2.00 (0.20), residues: 692 sheet: -1.68 (0.31), residues: 237 loop : -0.57 (0.28), residues: 546 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 293 HIS 0.004 0.000 HIS A 693 PHE 0.010 0.001 PHE A 497 TYR 0.012 0.001 TYR A1050 ARG 0.007 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 89 time to evaluate : 2.174 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: 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 171 ASP cc_start: 0.7707 (p0) cc_final: 0.7111 (t0) REVERT: A 191 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.6126 (ptp90) REVERT: A 312 ASP cc_start: 0.8397 (t0) cc_final: 0.8160 (t70) REVERT: A 706 SER cc_start: 0.8481 (t) cc_final: 0.8167 (p) REVERT: A 778 ASN cc_start: 0.8167 (m-40) cc_final: 0.7950 (p0) REVERT: B 196 LEU cc_start: 0.9244 (mt) cc_final: 0.9000 (mt) REVERT: B 515 LEU cc_start: 0.9559 (tp) cc_final: 0.9283 (tp) REVERT: B 619 ASN cc_start: 0.4424 (m-40) cc_final: 0.3544 (t0) outliers start: 15 outliers final: 13 residues processed: 102 average time/residue: 0.6658 time to fit residues: 96.4997 Evaluate side-chains 102 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 88 time to evaluate : 2.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 134 optimal weight: 10.0000 chunk 138 optimal weight: 3.9990 chunk 81 optimal weight: 1.9990 chunk 58 optimal weight: 2.9990 chunk 105 optimal weight: 1.9990 chunk 41 optimal weight: 2.9990 chunk 121 optimal weight: 6.9990 chunk 127 optimal weight: 4.9990 chunk 88 optimal weight: 3.9990 chunk 142 optimal weight: 0.9990 chunk 86 optimal weight: 2.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.3406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 12428 Z= 0.273 Angle : 0.537 7.997 16845 Z= 0.276 Chirality : 0.038 0.148 1921 Planarity : 0.004 0.070 2122 Dihedral : 4.734 59.876 1637 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 1.48 % Allowed : 11.93 % Favored : 86.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.22), residues: 1475 helix: 1.80 (0.19), residues: 684 sheet: -1.71 (0.32), residues: 229 loop : -0.69 (0.28), residues: 562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 293 HIS 0.004 0.001 HIS A 129 PHE 0.010 0.001 PHE A 270 TYR 0.015 0.001 TYR A1050 ARG 0.011 0.000 ARG A 268 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 85 time to evaluate : 2.371 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: 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 191 ARG cc_start: 0.8364 (OUTLIER) cc_final: 0.6524 (ptp90) REVERT: A 312 ASP cc_start: 0.8373 (t0) cc_final: 0.8143 (t70) REVERT: A 706 SER cc_start: 0.8630 (t) cc_final: 0.8344 (p) REVERT: A 778 ASN cc_start: 0.8257 (m-40) cc_final: 0.7982 (p0) REVERT: B 196 LEU cc_start: 0.9284 (mt) cc_final: 0.9024 (mt) REVERT: B 515 LEU cc_start: 0.9570 (tp) cc_final: 0.9300 (tp) REVERT: B 619 ASN cc_start: 0.4225 (m-40) cc_final: 0.3408 (t0) outliers start: 20 outliers final: 16 residues processed: 101 average time/residue: 0.6157 time to fit residues: 89.3451 Evaluate side-chains 101 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 84 time to evaluate : 2.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 211 LEU Chi-restraints excluded: chain A residue 285 THR Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 51 ASP Chi-restraints excluded: chain B residue 533 TYR Chi-restraints excluded: chain B residue 552 LEU Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 67 optimal weight: 2.9990 chunk 99 optimal weight: 5.9990 chunk 149 optimal weight: 0.6980 chunk 137 optimal weight: 0.8980 chunk 118 optimal weight: 7.9990 chunk 12 optimal weight: 0.8980 chunk 91 optimal weight: 0.9990 chunk 72 optimal weight: 4.9990 chunk 94 optimal weight: 0.9990 chunk 126 optimal weight: 0.6980 chunk 36 optimal weight: 0.7980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.3530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 12428 Z= 0.144 Angle : 0.491 8.696 16845 Z= 0.244 Chirality : 0.038 0.151 1921 Planarity : 0.004 0.064 2122 Dihedral : 4.500 58.560 1637 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 3.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 1.04 % Allowed : 12.30 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.23), residues: 1475 helix: 2.09 (0.19), residues: 694 sheet: -1.62 (0.32), residues: 232 loop : -0.61 (0.28), residues: 549 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 293 HIS 0.004 0.000 HIS A 693 PHE 0.010 0.001 PHE B 298 TYR 0.011 0.001 TYR A1050 ARG 0.010 0.000 ARG A 268 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2950 Ramachandran restraints generated. 1475 Oldfield, 0 Emsley, 1475 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 90 time to evaluate : 2.757 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: 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 171 ASP cc_start: 0.7779 (p0) cc_final: 0.7074 (t70) REVERT: A 191 ARG cc_start: 0.8282 (OUTLIER) cc_final: 0.6143 (ptp90) REVERT: A 312 ASP cc_start: 0.8445 (t0) cc_final: 0.8212 (t70) REVERT: A 706 SER cc_start: 0.8482 (t) cc_final: 0.8161 (p) REVERT: A 778 ASN cc_start: 0.8218 (m-40) cc_final: 0.7961 (p0) REVERT: B 196 LEU cc_start: 0.9238 (mt) cc_final: 0.8996 (mt) REVERT: B 515 LEU cc_start: 0.9560 (tp) cc_final: 0.9281 (tp) REVERT: B 619 ASN cc_start: 0.4323 (m-40) cc_final: 0.3508 (t0) outliers start: 14 outliers final: 11 residues processed: 101 average time/residue: 0.6788 time to fit residues: 98.1480 Evaluate side-chains 96 residues out of total 1350 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 84 time to evaluate : 1.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 429 LEU Chi-restraints excluded: chain A residue 477 HIS Chi-restraints excluded: chain A residue 667 VAL Chi-restraints excluded: chain A residue 864 LEU Chi-restraints excluded: chain A residue 886 THR Chi-restraints excluded: chain A residue 968 ILE Chi-restraints excluded: chain A residue 1027 LEU Chi-restraints excluded: chain A residue 1049 GLU Chi-restraints excluded: chain B residue 773 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 109 optimal weight: 0.9990 chunk 17 optimal weight: 0.0010 chunk 33 optimal weight: 0.6980 chunk 119 optimal weight: 4.9990 chunk 49 optimal weight: 4.9990 chunk 122 optimal weight: 7.9990 chunk 15 optimal weight: 2.9990 chunk 21 optimal weight: 5.9990 chunk 104 optimal weight: 1.9990 chunk 6 optimal weight: 3.9990 chunk 86 optimal weight: 2.9990 overall best weight: 1.3392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 808 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.074242 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.055979 restraints weight = 162762.326| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.058606 restraints weight = 76085.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 21)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.060036 restraints weight = 47515.616| |-----------------------------------------------------------------------------| r_work (final): 0.3336 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8105 moved from start: 0.3552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 12428 Z= 0.188 Angle : 0.495 8.496 16845 Z= 0.247 Chirality : 0.038 0.149 1921 Planarity : 0.004 0.059 2122 Dihedral : 4.386 59.079 1635 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.54 % Favored : 95.46 % Rotamer: Outliers : 0.96 % Allowed : 12.67 % Favored : 86.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.70 (0.23), residues: 1475 helix: 2.10 (0.19), residues: 691 sheet: -1.63 (0.32), residues: 230 loop : -0.65 (0.28), residues: 554 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 293 HIS 0.004 0.000 HIS A 693 PHE 0.014 0.001 PHE A1084 TYR 0.012 0.001 TYR A1050 ARG 0.010 0.000 ARG A 268 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4521.97 seconds wall clock time: 79 minutes 57.32 seconds (4797.32 seconds total)