Starting phenix.real_space_refine on Tue Sep 24 14:35:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e9e_9013/09_2024/6e9e_9013.cif" } resolution = 3.4 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= -0.005 sd= 0.030 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 51 5.49 5 Mg 1 5.21 5 S 30 5.16 5 C 4985 2.51 5 N 1401 2.21 5 O 1695 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 8163 Number of models: 1 Model: "" Number of chains: 3 Chain: "B" Number of atoms: 1088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 1088 Classifications: {'RNA': 51} Modifications used: {'rna2p_pur': 9, 'rna2p_pyr': 3, 'rna3p_pur': 20, 'rna3p_pyr': 19} Link IDs: {'rna2p': 12, 'rna3p': 38} Chain: "A" Number of atoms: 7074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 863, 7074 Classifications: {'peptide': 863} Link IDs: {'PTRANS': 13, 'TRANS': 849} Chain breaks: 5 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.98, per 1000 atoms: 0.61 Number of scatterers: 8163 At special positions: 0 Unit cell: (102.7, 85.32, 101.12, 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 30 16.00 P 51 15.00 Mg 1 11.99 O 1695 8.00 N 1401 7.00 C 4985 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.98 Conformation dependent library (CDL) restraints added in 738.9 milliseconds 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1660 Finding SS restraints... Secondary structure from input PDB file: 44 helices and 5 sheets defined 63.3% alpha, 2.3% beta 2 base pairs and 26 stacking pairs defined. Time for finding SS restraints: 2.42 Creating SS restraints... Processing helix chain 'A' and resid 159 through 167 removed outlier: 3.782A pdb=" N LEU A 163 " --> pdb=" O LEU A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 175 through 204 removed outlier: 3.652A pdb=" N GLN A 179 " --> pdb=" O ASN A 175 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU A 180 " --> pdb=" O ILE A 176 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASN A 183 " --> pdb=" O GLN A 179 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASP A 186 " --> pdb=" O TYR A 182 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU A 188 " --> pdb=" O ILE A 184 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TYR A 194 " --> pdb=" O ILE A 190 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR A 196 " --> pdb=" O ALA A 192 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA A 201 " --> pdb=" O ASN A 197 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU A 202 " --> pdb=" O ALA A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 230 Processing helix chain 'A' and resid 231 through 234 removed outlier: 3.565A pdb=" N GLU A 234 " --> pdb=" O LYS A 231 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 231 through 234' Processing helix chain 'A' and resid 237 through 252 Processing helix chain 'A' and resid 253 through 258 removed outlier: 4.024A pdb=" N LEU A 256 " --> pdb=" O ASN A 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 259 through 263 Processing helix chain 'A' and resid 280 through 299 removed outlier: 3.542A pdb=" N LEU A 284 " --> pdb=" O GLU A 280 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYR A 285 " --> pdb=" O ASP A 281 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER A 286 " --> pdb=" O LYS A 282 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N HIS A 296 " --> pdb=" O GLY A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 305 through 309 removed outlier: 4.016A pdb=" N PHE A 308 " --> pdb=" O ARG A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 336 removed outlier: 3.968A pdb=" N VAL A 323 " --> pdb=" O ASP A 319 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU A 324 " --> pdb=" O PHE A 320 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG A 330 " --> pdb=" O VAL A 326 " (cutoff:3.500A) Proline residue: A 331 - end of helix removed outlier: 3.503A pdb=" N GLU A 334 " --> pdb=" O ARG A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 352 removed outlier: 3.707A pdb=" N ILE A 347 " --> pdb=" O ASN A 343 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN A 348 " --> pdb=" O LYS A 344 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER A 352 " --> pdb=" O GLN A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 371 Processing helix chain 'A' and resid 373 through 377 removed outlier: 3.849A pdb=" N ASN A 377 " --> pdb=" O LYS A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 381 through 390 removed outlier: 3.796A pdb=" N LEU A 385 " --> pdb=" O SER A 381 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 422 removed outlier: 3.785A pdb=" N MET A 410 " --> pdb=" O LYS A 406 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N PHE A 413 " --> pdb=" O GLN A 409 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASN A 421 " --> pdb=" O THR A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 436 removed outlier: 3.898A pdb=" N SER A 436 " --> pdb=" O ASN A 432 " (cutoff:3.500A) Processing helix chain 'A' and resid 439 through 458 removed outlier: 3.503A pdb=" N LYS A 443 " --> pdb=" O LYS A 439 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR A 445 " --> pdb=" O ASP A 441 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR A 447 " --> pdb=" O LYS A 443 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASP A 452 " --> pdb=" O CYS A 448 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TYR A 453 " --> pdb=" O LYS A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 459 through 467 Processing helix chain 'A' and resid 468 through 470 No H-bonds generated for 'chain 'A' and resid 468 through 470' Processing helix chain 'A' and resid 471 through 479 removed outlier: 3.613A pdb=" N LYS A 475 " --> pdb=" O GLY A 471 " (cutoff:3.500A) Processing helix chain 'A' and resid 488 through 492 removed outlier: 3.827A pdb=" N LYS A 491 " --> pdb=" O LYS A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 501 through 512 removed outlier: 3.544A pdb=" N TYR A 508 " --> pdb=" O THR A 504 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 543 removed outlier: 3.742A pdb=" N ILE A 519 " --> pdb=" O SER A 515 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN A 520 " --> pdb=" O GLY A 516 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ASP A 521 " --> pdb=" O LYS A 517 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR A 525 " --> pdb=" O ASP A 521 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASN A 528 " --> pdb=" O THR A 524 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE A 536 " --> pdb=" O ASN A 532 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU A 537 " --> pdb=" O ILE A 533 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE A 539 " --> pdb=" O SER A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 553 through 557 removed outlier: 3.751A pdb=" N PHE A 556 " --> pdb=" O TYR A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 558 through 573 removed outlier: 3.925A pdb=" N ALA A 564 " --> pdb=" O THR A 560 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER A 571 " --> pdb=" O VAL A 567 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N PHE A 572 " --> pdb=" O GLU A 568 " (cutoff:3.500A) Processing helix chain 'A' and resid 583 through 593 removed outlier: 3.846A pdb=" N TYR A 587 " --> pdb=" O LYS A 583 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG A 588 " --> pdb=" O ARG A 584 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU A 591 " --> pdb=" O TYR A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 601 through 613 removed outlier: 3.616A pdb=" N GLU A 606 " --> pdb=" O GLU A 602 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LYS A 607 " --> pdb=" O GLU A 603 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 636 Processing helix chain 'A' and resid 642 through 650 removed outlier: 3.954A pdb=" N ARG A 648 " --> pdb=" O LYS A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 651 through 659 removed outlier: 3.523A pdb=" N ILE A 655 " --> pdb=" O ASN A 651 " (cutoff:3.500A) Processing helix chain 'A' and resid 661 through 670 Processing helix chain 'A' and resid 673 through 685 removed outlier: 3.623A pdb=" N ARG A 679 " --> pdb=" O ALA A 675 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU A 682 " --> pdb=" O GLU A 678 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA A 683 " --> pdb=" O ARG A 679 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 707 Processing helix chain 'A' and resid 709 through 714 removed outlier: 3.715A pdb=" N SER A 714 " --> pdb=" O GLU A 711 " (cutoff:3.500A) Processing helix chain 'A' and resid 728 through 779 removed outlier: 3.624A pdb=" N GLU A 732 " --> pdb=" O THR A 728 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS A 736 " --> pdb=" O GLU A 732 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE A 740 " --> pdb=" O LYS A 736 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE A 741 " --> pdb=" O ASN A 737 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET A 748 " --> pdb=" O TYR A 744 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU A 752 " --> pdb=" O MET A 748 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG A 761 " --> pdb=" O ASN A 757 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYR A 762 " --> pdb=" O VAL A 758 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL A 763 " --> pdb=" O ASN A 759 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE A 764 " --> pdb=" O ALA A 760 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA A 765 " --> pdb=" O ARG A 761 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS A 774 " --> pdb=" O GLU A 770 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU A 775 " --> pdb=" O ARG A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 791 through 799 removed outlier: 3.584A pdb=" N MET A 795 " --> pdb=" O THR A 791 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA A 796 " --> pdb=" O ASN A 792 " (cutoff:3.500A) Processing helix chain 'A' and resid 812 through 818 removed outlier: 4.077A pdb=" N ALA A 816 " --> pdb=" O ASP A 812 " (cutoff:3.500A) Processing helix chain 'A' and resid 827 through 838 Processing helix chain 'A' and resid 841 through 853 removed outlier: 3.718A pdb=" N VAL A 845 " --> pdb=" O GLU A 841 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN A 850 " --> pdb=" O ASN A 846 " (cutoff:3.500A) Processing helix chain 'A' and resid 855 through 860 removed outlier: 3.542A pdb=" N ASN A 860 " --> pdb=" O ASN A 856 " (cutoff:3.500A) Processing helix chain 'A' and resid 873 through 888 removed outlier: 3.977A pdb=" N GLN A 883 " --> pdb=" O HIS A 879 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU A 886 " --> pdb=" O ILE A 882 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 909 removed outlier: 3.625A pdb=" N HIS A 909 " --> pdb=" O LYS A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 921 removed outlier: 3.858A pdb=" N LYS A 918 " --> pdb=" O LYS A 914 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA A 919 " --> pdb=" O ASP A 915 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N TYR A 920 " --> pdb=" O PHE A 916 " (cutoff:3.500A) Processing helix chain 'A' and resid 927 through 936 removed outlier: 3.627A pdb=" N TYR A 931 " --> pdb=" O ASN A 927 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 72 through 73 Processing sheet with id=AA2, first strand: chain 'A' and resid 80 through 82 Processing sheet with id=AA3, first strand: chain 'A' and resid 93 through 94 removed outlier: 3.504A pdb=" N GLU A 100 " --> pdb=" O LYS A 93 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 109 through 110 Processing sheet with id=AA5, first strand: chain 'A' and resid 264 through 266 301 hydrogen bonds defined for protein. 870 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 4 hydrogen bonds 6 hydrogen bond angles 0 basepair planarities 2 basepair parallelities 26 stacking parallelities Total time for adding SS restraints: 2.41 Time building geometry restraints manager: 2.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2434 1.34 - 1.46: 1608 1.46 - 1.57: 4221 1.57 - 1.69: 101 1.69 - 1.81: 47 Bond restraints: 8411 Sorted by residual: bond pdb=" C THR A 922 " pdb=" N PRO A 923 " ideal model delta sigma weight residual 1.335 1.386 -0.051 1.19e-02 7.06e+03 1.84e+01 bond pdb=" N VAL A 193 " pdb=" CA VAL A 193 " ideal model delta sigma weight residual 1.461 1.493 -0.033 1.22e-02 6.72e+03 7.18e+00 bond pdb=" CA SER A 437 " pdb=" CB SER A 437 " ideal model delta sigma weight residual 1.534 1.491 0.043 1.72e-02 3.38e+03 6.29e+00 bond pdb=" N LYS A 439 " pdb=" CA LYS A 439 " ideal model delta sigma weight residual 1.455 1.486 -0.031 1.29e-02 6.01e+03 5.94e+00 bond pdb=" N ILE A 190 " pdb=" CA ILE A 190 " ideal model delta sigma weight residual 1.461 1.489 -0.028 1.19e-02 7.06e+03 5.60e+00 ... (remaining 8406 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.61: 11079 1.61 - 3.23: 426 3.23 - 4.84: 43 4.84 - 6.45: 12 6.45 - 8.07: 4 Bond angle restraints: 11564 Sorted by residual: angle pdb=" C VAL A 193 " pdb=" N TYR A 194 " pdb=" CA TYR A 194 " ideal model delta sigma weight residual 120.72 128.79 -8.07 1.67e+00 3.59e-01 2.33e+01 angle pdb=" N LEU A 350 " pdb=" CA LEU A 350 " pdb=" C LEU A 350 " ideal model delta sigma weight residual 112.45 107.48 4.97 1.39e+00 5.18e-01 1.28e+01 angle pdb=" C CYS A 661 " pdb=" N LYS A 662 " pdb=" CA LYS A 662 " ideal model delta sigma weight residual 120.58 124.80 -4.22 1.32e+00 5.74e-01 1.02e+01 angle pdb=" CA ILE A 190 " pdb=" C ILE A 190 " pdb=" O ILE A 190 " ideal model delta sigma weight residual 120.95 117.75 3.20 1.04e+00 9.25e-01 9.44e+00 angle pdb=" N LYS A 189 " pdb=" CA LYS A 189 " pdb=" C LYS A 189 " ideal model delta sigma weight residual 111.03 107.71 3.32 1.11e+00 8.12e-01 8.93e+00 ... (remaining 11559 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 20.81: 4885 20.81 - 41.61: 166 41.61 - 62.42: 62 62.42 - 83.22: 36 83.22 - 104.03: 2 Dihedral angle restraints: 5151 sinusoidal: 2586 harmonic: 2565 Sorted by residual: dihedral pdb=" CA ASN A 651 " pdb=" C ASN A 651 " pdb=" N PRO A 652 " pdb=" CA PRO A 652 " ideal model delta harmonic sigma weight residual -180.00 -151.72 -28.28 0 5.00e+00 4.00e-02 3.20e+01 dihedral pdb=" O4' A B 13 " pdb=" C1' A B 13 " pdb=" N9 A B 13 " pdb=" C4 A B 13 " ideal model delta sinusoidal sigma weight residual 68.00 122.69 -54.69 1 1.70e+01 3.46e-03 1.40e+01 dihedral pdb=" CA GLN A 92 " pdb=" C GLN A 92 " pdb=" N LYS A 93 " pdb=" CA LYS A 93 " ideal model delta harmonic sigma weight residual 180.00 161.86 18.14 0 5.00e+00 4.00e-02 1.32e+01 ... (remaining 5148 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 966 0.043 - 0.086: 285 0.086 - 0.130: 57 0.130 - 0.173: 6 0.173 - 0.216: 3 Chirality restraints: 1317 Sorted by residual: chirality pdb=" CA LYS A 189 " pdb=" N LYS A 189 " pdb=" C LYS A 189 " pdb=" CB LYS A 189 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" CA LEU A 191 " pdb=" N LEU A 191 " pdb=" C LEU A 191 " pdb=" CB LEU A 191 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 9.71e-01 chirality pdb=" CB ILE A 190 " pdb=" CA ILE A 190 " pdb=" CG1 ILE A 190 " pdb=" CG2 ILE A 190 " both_signs ideal model delta sigma weight residual False 2.64 2.46 0.18 2.00e-01 2.50e+01 8.43e-01 ... (remaining 1314 not shown) Planarity restraints: 1290 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN A 348 " -0.015 2.00e-02 2.50e+03 3.02e-02 9.14e+00 pdb=" C GLN A 348 " 0.052 2.00e-02 2.50e+03 pdb=" O GLN A 348 " -0.020 2.00e-02 2.50e+03 pdb=" N ILE A 349 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN A 135 " 0.030 5.00e-02 4.00e+02 4.56e-02 3.33e+00 pdb=" N PRO A 136 " -0.079 5.00e-02 4.00e+02 pdb=" CA PRO A 136 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 136 " 0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 916 " 0.015 2.00e-02 2.50e+03 1.36e-02 3.25e+00 pdb=" CG PHE A 916 " -0.031 2.00e-02 2.50e+03 pdb=" CD1 PHE A 916 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 PHE A 916 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHE A 916 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE A 916 " 0.004 2.00e-02 2.50e+03 pdb=" CZ PHE A 916 " 0.004 2.00e-02 2.50e+03 ... (remaining 1287 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 99 2.61 - 3.18: 7326 3.18 - 3.75: 11538 3.75 - 4.33: 17581 4.33 - 4.90: 28017 Nonbonded interactions: 64561 Sorted by model distance: nonbonded pdb=" OP1 U B 41 " pdb=" OG SER A 575 " model vdw 2.037 3.040 nonbonded pdb=" OE2 GLU A 361 " pdb=" NZ LYS A 488 " model vdw 2.198 3.120 nonbonded pdb=" O VAL A 724 " pdb=" NH2 ARG A 735 " model vdw 2.214 3.120 nonbonded pdb=" OP1 A B 37 " pdb=" NZ LYS A 753 " model vdw 2.226 3.120 nonbonded pdb=" O4 U B 43 " pdb=" NZ LYS A 475 " model vdw 2.227 3.120 ... (remaining 64556 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.640 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: 0.000 Extract box with map and model: 0.340 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 21.910 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 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 0.062 8411 Z= 0.376 Angle : 0.733 8.068 11564 Z= 0.426 Chirality : 0.042 0.216 1317 Planarity : 0.003 0.046 1290 Dihedral : 13.742 104.026 3491 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.11 % Favored : 95.89 % Rotamer: Outliers : 0.26 % Allowed : 2.32 % Favored : 97.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.95 (0.22), residues: 851 helix: -3.69 (0.15), residues: 511 sheet: -3.80 (0.86), residues: 23 loop : -2.12 (0.32), residues: 317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP A 455 HIS 0.005 0.002 HIS A 99 PHE 0.031 0.002 PHE A 916 TYR 0.022 0.002 TYR A 912 ARG 0.008 0.001 ARG A 666 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 148 time to evaluate : 0.860 Fit side-chains REVERT: A 191 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9183 (mt) REVERT: A 605 ILE cc_start: 0.8440 (pt) cc_final: 0.8144 (mt) REVERT: A 685 CYS cc_start: 0.7131 (t) cc_final: 0.6913 (t) REVERT: A 703 ASP cc_start: 0.6749 (p0) cc_final: 0.6388 (p0) outliers start: 2 outliers final: 1 residues processed: 150 average time/residue: 0.3238 time to fit residues: 59.6594 Evaluate side-chains 54 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 52 time to evaluate : 0.901 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 349 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 76 optimal weight: 6.9990 chunk 68 optimal weight: 0.7980 chunk 38 optimal weight: 0.9980 chunk 23 optimal weight: 0.9990 chunk 46 optimal weight: 0.8980 chunk 36 optimal weight: 6.9990 chunk 71 optimal weight: 0.7980 chunk 27 optimal weight: 4.9990 chunk 43 optimal weight: 2.9990 chunk 53 optimal weight: 3.9990 chunk 82 optimal weight: 6.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 611 ASN A 792 ASN A 864 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.2912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8411 Z= 0.177 Angle : 0.580 7.040 11564 Z= 0.308 Chirality : 0.040 0.153 1317 Planarity : 0.004 0.031 1290 Dihedral : 15.704 103.056 1714 Min Nonbonded Distance : 2.308 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 0.39 % Allowed : 6.31 % Favored : 93.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.87 (0.25), residues: 851 helix: -1.81 (0.20), residues: 518 sheet: -2.86 (0.85), residues: 24 loop : -1.68 (0.33), residues: 309 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 297 HIS 0.003 0.001 HIS A 879 PHE 0.014 0.001 PHE A 916 TYR 0.014 0.001 TYR A 880 ARG 0.005 0.001 ARG A 138 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 70 time to evaluate : 0.885 Fit side-chains REVERT: A 334 GLU cc_start: 0.8144 (tm-30) cc_final: 0.7766 (tm-30) outliers start: 3 outliers final: 2 residues processed: 73 average time/residue: 0.2430 time to fit residues: 23.9469 Evaluate side-chains 39 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 37 time to evaluate : 0.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 349 ILE Chi-restraints excluded: chain A residue 835 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 45 optimal weight: 2.9990 chunk 25 optimal weight: 8.9990 chunk 68 optimal weight: 8.9990 chunk 56 optimal weight: 3.9990 chunk 22 optimal weight: 5.9990 chunk 82 optimal weight: 2.9990 chunk 89 optimal weight: 3.9990 chunk 73 optimal weight: 6.9990 chunk 28 optimal weight: 5.9990 chunk 66 optimal weight: 3.9990 chunk 81 optimal weight: 0.7980 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 636 ASN A 720 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8458 moved from start: 0.4086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 8411 Z= 0.335 Angle : 0.616 7.186 11564 Z= 0.325 Chirality : 0.043 0.170 1317 Planarity : 0.003 0.042 1290 Dihedral : 15.643 110.833 1712 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 1.16 % Allowed : 8.11 % Favored : 90.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.98 (0.27), residues: 851 helix: -0.95 (0.21), residues: 529 sheet: -2.67 (0.73), residues: 34 loop : -1.53 (0.35), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 829 HIS 0.003 0.001 HIS A 124 PHE 0.026 0.002 PHE A 916 TYR 0.019 0.002 TYR A 920 ARG 0.005 0.001 ARG A 930 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 43 time to evaluate : 0.873 Fit side-chains REVERT: A 334 GLU cc_start: 0.8670 (tm-30) cc_final: 0.8405 (tm-30) REVERT: A 685 CYS cc_start: 0.7345 (t) cc_final: 0.7122 (t) outliers start: 9 outliers final: 5 residues processed: 51 average time/residue: 0.2720 time to fit residues: 18.5544 Evaluate side-chains 37 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 32 time to evaluate : 0.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 482 ILE Chi-restraints excluded: chain A residue 835 ASP Chi-restraints excluded: chain A residue 868 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 62 optimal weight: 2.9990 chunk 42 optimal weight: 5.9990 chunk 9 optimal weight: 7.9990 chunk 39 optimal weight: 0.9990 chunk 55 optimal weight: 10.0000 chunk 83 optimal weight: 3.9990 chunk 87 optimal weight: 1.9990 chunk 43 optimal weight: 0.9990 chunk 78 optimal weight: 4.9990 chunk 23 optimal weight: 5.9990 chunk 73 optimal weight: 4.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.4383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 8411 Z= 0.250 Angle : 0.539 7.208 11564 Z= 0.284 Chirality : 0.040 0.159 1317 Planarity : 0.003 0.026 1290 Dihedral : 15.607 114.254 1710 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 3.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 1.16 % Allowed : 8.49 % Favored : 90.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.27), residues: 851 helix: -0.36 (0.22), residues: 526 sheet: -2.24 (0.78), residues: 34 loop : -1.40 (0.34), residues: 291 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 829 HIS 0.004 0.001 HIS A 767 PHE 0.019 0.001 PHE A 916 TYR 0.013 0.001 TYR A 920 ARG 0.004 0.000 ARG A 584 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 40 time to evaluate : 1.091 Fit side-chains REVERT: A 334 GLU cc_start: 0.8769 (tm-30) cc_final: 0.8562 (tm-30) REVERT: A 685 CYS cc_start: 0.7379 (t) cc_final: 0.7138 (t) REVERT: A 924 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8405 (p90) outliers start: 9 outliers final: 4 residues processed: 48 average time/residue: 0.2232 time to fit residues: 15.2983 Evaluate side-chains 40 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 35 time to evaluate : 0.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 288 LEU Chi-restraints excluded: chain A residue 835 ASP Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 49 optimal weight: 2.9990 chunk 1 optimal weight: 10.0000 chunk 65 optimal weight: 0.1980 chunk 36 optimal weight: 0.7980 chunk 75 optimal weight: 3.9990 chunk 60 optimal weight: 0.9990 chunk 0 optimal weight: 6.9990 chunk 44 optimal weight: 3.9990 chunk 78 optimal weight: 0.7980 chunk 22 optimal weight: 6.9990 chunk 29 optimal weight: 2.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.4619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 8411 Z= 0.159 Angle : 0.483 8.116 11564 Z= 0.252 Chirality : 0.038 0.154 1317 Planarity : 0.002 0.022 1290 Dihedral : 15.496 114.829 1710 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 1.16 % Allowed : 9.65 % Favored : 89.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.68 (0.28), residues: 851 helix: 0.13 (0.22), residues: 526 sheet: -1.85 (0.85), residues: 34 loop : -1.18 (0.34), residues: 291 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 829 HIS 0.004 0.001 HIS A 767 PHE 0.011 0.001 PHE A 916 TYR 0.010 0.001 TYR A 880 ARG 0.006 0.000 ARG A 338 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 50 time to evaluate : 0.897 Fit side-chains REVERT: A 685 CYS cc_start: 0.7371 (t) cc_final: 0.7145 (t) REVERT: A 815 PHE cc_start: 0.6956 (m-80) cc_final: 0.6656 (m-80) outliers start: 9 outliers final: 4 residues processed: 58 average time/residue: 0.2207 time to fit residues: 17.8978 Evaluate side-chains 43 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 39 time to evaluate : 0.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 288 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 835 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 79 optimal weight: 0.8980 chunk 17 optimal weight: 0.9980 chunk 51 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 88 optimal weight: 0.9990 chunk 73 optimal weight: 0.9980 chunk 40 optimal weight: 0.8980 chunk 7 optimal weight: 6.9990 chunk 29 optimal weight: 1.9990 chunk 46 optimal weight: 0.4980 chunk 84 optimal weight: 0.5980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 860 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.4786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 8411 Z= 0.132 Angle : 0.466 8.176 11564 Z= 0.244 Chirality : 0.037 0.149 1317 Planarity : 0.002 0.021 1290 Dihedral : 15.429 114.478 1710 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 3.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 1.03 % Allowed : 10.55 % Favored : 88.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.29), residues: 851 helix: 0.39 (0.23), residues: 532 sheet: -1.47 (0.91), residues: 34 loop : -0.98 (0.35), residues: 285 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 829 HIS 0.004 0.001 HIS A 767 PHE 0.009 0.001 PHE A 916 TYR 0.009 0.001 TYR A 880 ARG 0.007 0.000 ARG A 338 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 50 time to evaluate : 0.828 Fit side-chains REVERT: A 470 ASP cc_start: 0.8146 (p0) cc_final: 0.7940 (p0) REVERT: A 685 CYS cc_start: 0.7330 (t) cc_final: 0.7110 (t) REVERT: A 815 PHE cc_start: 0.6912 (m-80) cc_final: 0.6655 (m-80) REVERT: A 924 PHE cc_start: 0.8762 (OUTLIER) cc_final: 0.8341 (p90) outliers start: 8 outliers final: 5 residues processed: 57 average time/residue: 0.2215 time to fit residues: 17.5601 Evaluate side-chains 49 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 43 time to evaluate : 0.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 288 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 860 ASN Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 9 optimal weight: 4.9990 chunk 50 optimal weight: 3.9990 chunk 64 optimal weight: 5.9990 chunk 49 optimal weight: 2.9990 chunk 74 optimal weight: 0.7980 chunk 87 optimal weight: 7.9990 chunk 54 optimal weight: 2.9990 chunk 53 optimal weight: 0.7980 chunk 40 optimal weight: 0.8980 chunk 35 optimal weight: 0.9980 chunk 52 optimal weight: 0.5980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 346 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.4902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 8411 Z= 0.135 Angle : 0.467 8.169 11564 Z= 0.243 Chirality : 0.037 0.151 1317 Planarity : 0.002 0.020 1290 Dihedral : 15.404 114.403 1710 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.12 % Favored : 97.88 % Rotamer: Outliers : 1.16 % Allowed : 10.94 % Favored : 87.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.29), residues: 851 helix: 0.59 (0.23), residues: 534 sheet: -1.39 (0.91), residues: 34 loop : -0.89 (0.36), residues: 283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 829 HIS 0.003 0.001 HIS A 879 PHE 0.009 0.001 PHE A 916 TYR 0.008 0.001 TYR A 880 ARG 0.002 0.000 ARG A 930 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 46 time to evaluate : 0.834 Fit side-chains revert: symmetry clash REVERT: A 470 ASP cc_start: 0.8120 (p0) cc_final: 0.7893 (t0) REVERT: A 685 CYS cc_start: 0.7318 (t) cc_final: 0.7091 (t) REVERT: A 924 PHE cc_start: 0.8732 (OUTLIER) cc_final: 0.8298 (p90) outliers start: 9 outliers final: 6 residues processed: 54 average time/residue: 0.1836 time to fit residues: 14.5523 Evaluate side-chains 49 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 42 time to evaluate : 0.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 288 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 860 ASN Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 26 optimal weight: 3.9990 chunk 17 optimal weight: 2.9990 chunk 16 optimal weight: 3.9990 chunk 55 optimal weight: 9.9990 chunk 59 optimal weight: 0.6980 chunk 43 optimal weight: 0.9980 chunk 8 optimal weight: 7.9990 chunk 68 optimal weight: 7.9990 chunk 79 optimal weight: 7.9990 chunk 84 optimal weight: 0.7980 chunk 76 optimal weight: 0.0370 overall best weight: 1.1060 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 860 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8410 moved from start: 0.5002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8411 Z= 0.154 Angle : 0.474 8.335 11564 Z= 0.247 Chirality : 0.037 0.161 1317 Planarity : 0.002 0.020 1290 Dihedral : 15.399 114.701 1710 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 1.42 % Allowed : 11.20 % Favored : 87.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.29), residues: 851 helix: 0.76 (0.23), residues: 529 sheet: -1.31 (0.92), residues: 34 loop : -0.90 (0.35), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 829 HIS 0.004 0.001 HIS A 879 PHE 0.012 0.001 PHE A 916 TYR 0.010 0.001 TYR A 920 ARG 0.002 0.000 ARG A 930 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 42 time to evaluate : 0.905 Fit side-chains revert: symmetry clash REVERT: A 685 CYS cc_start: 0.7361 (t) cc_final: 0.7146 (t) REVERT: A 924 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.8307 (p90) outliers start: 11 outliers final: 7 residues processed: 52 average time/residue: 0.2083 time to fit residues: 15.6582 Evaluate side-chains 47 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 39 time to evaluate : 0.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 860 ASN Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 81 optimal weight: 2.9990 chunk 84 optimal weight: 0.7980 chunk 49 optimal weight: 0.9990 chunk 35 optimal weight: 0.2980 chunk 64 optimal weight: 5.9990 chunk 25 optimal weight: 6.9990 chunk 73 optimal weight: 4.9990 chunk 77 optimal weight: 8.9990 chunk 53 optimal weight: 0.8980 chunk 86 optimal weight: 1.9990 chunk 52 optimal weight: 0.3980 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 346 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8384 moved from start: 0.5086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8411 Z= 0.125 Angle : 0.450 7.984 11564 Z= 0.234 Chirality : 0.036 0.152 1317 Planarity : 0.002 0.020 1290 Dihedral : 15.379 115.362 1710 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 0.90 % Allowed : 10.94 % Favored : 88.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.29), residues: 851 helix: 0.89 (0.23), residues: 529 sheet: -1.19 (0.92), residues: 34 loop : -0.85 (0.35), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 829 HIS 0.004 0.001 HIS A 879 PHE 0.009 0.001 PHE A 216 TYR 0.008 0.001 TYR A 880 ARG 0.002 0.000 ARG A 930 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 42 time to evaluate : 0.904 Fit side-chains revert: symmetry clash REVERT: A 685 CYS cc_start: 0.7341 (t) cc_final: 0.7084 (t) REVERT: A 924 PHE cc_start: 0.8706 (OUTLIER) cc_final: 0.8209 (p90) outliers start: 7 outliers final: 4 residues processed: 49 average time/residue: 0.2294 time to fit residues: 15.9529 Evaluate side-chains 43 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 38 time to evaluate : 0.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 860 ASN Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 41 optimal weight: 6.9990 chunk 60 optimal weight: 1.9990 chunk 90 optimal weight: 0.4980 chunk 83 optimal weight: 0.9990 chunk 72 optimal weight: 0.8980 chunk 7 optimal weight: 0.8980 chunk 55 optimal weight: 0.6980 chunk 44 optimal weight: 7.9990 chunk 57 optimal weight: 0.0020 chunk 76 optimal weight: 3.9990 chunk 22 optimal weight: 1.9990 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 346 ASN A 860 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8367 moved from start: 0.5201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 8411 Z= 0.118 Angle : 0.441 7.986 11564 Z= 0.228 Chirality : 0.036 0.151 1317 Planarity : 0.002 0.021 1290 Dihedral : 15.350 115.092 1710 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 0.77 % Allowed : 11.07 % Favored : 88.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.29), residues: 851 helix: 0.98 (0.23), residues: 534 sheet: -1.14 (0.93), residues: 34 loop : -0.77 (0.36), residues: 283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 829 HIS 0.004 0.001 HIS A 767 PHE 0.009 0.001 PHE A 875 TYR 0.008 0.001 TYR A 920 ARG 0.002 0.000 ARG A 930 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1702 Ramachandran restraints generated. 851 Oldfield, 0 Emsley, 851 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 45 time to evaluate : 0.872 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 685 CYS cc_start: 0.7325 (t) cc_final: 0.7044 (t) REVERT: A 924 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8250 (p90) outliers start: 6 outliers final: 5 residues processed: 51 average time/residue: 0.2238 time to fit residues: 16.0347 Evaluate side-chains 44 residues out of total 777 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 38 time to evaluate : 0.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 860 ASN Chi-restraints excluded: chain A residue 872 GLU Chi-restraints excluded: chain A residue 924 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 91 random chunks: chunk 66 optimal weight: 0.1980 chunk 10 optimal weight: 1.9990 chunk 20 optimal weight: 0.9990 chunk 72 optimal weight: 2.9990 chunk 30 optimal weight: 1.9990 chunk 74 optimal weight: 0.0870 chunk 9 optimal weight: 5.9990 chunk 13 optimal weight: 0.7980 chunk 63 optimal weight: 0.8980 chunk 4 optimal weight: 10.0000 chunk 52 optimal weight: 0.0060 overall best weight: 0.3974 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.089811 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2877 r_free = 0.2877 target = 0.072896 restraints weight = 17269.077| |-----------------------------------------------------------------------------| r_work (start): 0.2866 rms_B_bonded: 2.13 r_work: 0.2750 rms_B_bonded: 3.09 restraints_weight: 0.5000 r_work (final): 0.2750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8737 moved from start: 0.5295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 8411 Z= 0.112 Angle : 0.451 7.900 11564 Z= 0.232 Chirality : 0.036 0.151 1317 Planarity : 0.002 0.021 1290 Dihedral : 15.343 115.180 1710 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 0.64 % Allowed : 11.07 % Favored : 88.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.30), residues: 851 helix: 1.06 (0.23), residues: 533 sheet: -1.09 (0.93), residues: 34 loop : -0.79 (0.36), residues: 284 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 829 HIS 0.003 0.001 HIS A 767 PHE 0.008 0.001 PHE A 875 TYR 0.008 0.001 TYR A 920 ARG 0.003 0.000 ARG A 859 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1591.04 seconds wall clock time: 29 minutes 16.58 seconds (1756.58 seconds total)