Starting phenix.real_space_refine on Wed Mar 12 07:54:00 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.cif Found real_map, /net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.21 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.map" model { file = "/net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7w3x_32295/03_2025/7w3x_32295.cif" } resolution = 3.21 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= 0.002 sd= 0.033 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 32 5.16 5 C 4709 2.51 5 N 1199 2.21 5 O 1489 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 7429 Number of models: 1 Model: "" Number of chains: 7 Chain: "C" Number of atoms: 7025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 893, 7025 Classifications: {'peptide': 893} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 37, 'TRANS': 855} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 94 Unusual residues: {'BMA': 1, 'MAN': 5, 'NAG': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Time building chain proxies: 5.10, per 1000 atoms: 0.69 Number of scatterers: 7429 At special positions: 0 Unit cell: (100.885, 93.0579, 130.455, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 32 16.00 O 1489 8.00 N 1199 7.00 C 4709 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS C 30 " - pdb=" SG CYS C 64 " distance=2.03 Simple disulfide: pdb=" SG CYS C 90 " - pdb=" SG CYS C 95 " distance=2.03 Simple disulfide: pdb=" SG CYS C 621 " - pdb=" SG CYS C 644 " distance=2.03 Simple disulfide: pdb=" SG CYS C 742 " - pdb=" SG CYS C 764 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-2 " MAN A 5 " - " MAN A 6 " ALPHA1-3 " BMA A 3 " - " MAN A 8 " " MAN A 4 " - " MAN A 7 " " BMA D 3 " - " MAN D 4 " ALPHA1-6 " BMA A 3 " - " MAN A 4 " " MAN A 4 " - " MAN A 5 " " BMA D 3 " - " MAN D 5 " BETA1-4 " NAG A 1 " - " NAG A 2 " " NAG A 2 " - " BMA A 3 " " NAG B 1 " - " NAG B 2 " " NAG D 1 " - " NAG D 2 " " NAG D 2 " - " BMA D 3 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " NAG-ASN " NAG A 1 " - " ASN C 143 " " NAG B 1 " - " ASN C 311 " " NAG C1001 " - " ASN C 73 " " NAG C1002 " - " ASN C 159 " " NAG C1003 " - " ASN C 234 " " NAG C1004 " - " ASN C 261 " " NAG C1005 " - " ASN C 481 " " NAG C1006 " - " ASN C 532 " " NAG C1007 " - " ASN C 542 " " NAG C1008 " - " ASN C 591 " " NAG C1009 " - " ASN C 767 " " NAG C1010 " - " ASN C 888 " " NAG C1011 " - " ASN C 855 " " NAG D 1 " - " ASN C 562 " " NAG E 1 " - " ASN C 647 " " NAG F 1 " - " ASN C 848 " Time building additional restraints: 2.28 Conformation dependent library (CDL) restraints added in 968.9 milliseconds 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1664 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 13 sheets defined 20.4% alpha, 12.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.16 Creating SS restraints... Processing helix chain 'C' and resid 31 through 44 removed outlier: 3.659A pdb=" N GLY C 44 " --> pdb=" O GLU C 40 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 62 Processing helix chain 'C' and resid 105 through 111 removed outlier: 3.850A pdb=" N LEU C 108 " --> pdb=" O SER C 105 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU C 109 " --> pdb=" O PRO C 106 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 136 removed outlier: 3.703A pdb=" N PHE C 136 " --> pdb=" O ILE C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 160 removed outlier: 3.734A pdb=" N LYS C 158 " --> pdb=" O THR C 155 " (cutoff:3.500A) Processing helix chain 'C' and resid 179 through 183 removed outlier: 3.502A pdb=" N SER C 182 " --> pdb=" O THR C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 208 removed outlier: 3.567A pdb=" N GLU C 205 " --> pdb=" O ASN C 201 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS C 208 " --> pdb=" O GLN C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 234 Processing helix chain 'C' and resid 256 through 262 Processing helix chain 'C' and resid 281 through 285 Processing helix chain 'C' and resid 306 through 312 removed outlier: 3.607A pdb=" N GLY C 310 " --> pdb=" O SER C 307 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASN C 311 " --> pdb=" O SER C 308 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU C 312 " --> pdb=" O PHE C 309 " (cutoff:3.500A) Processing helix chain 'C' and resid 329 through 336 Processing helix chain 'C' and resid 337 through 340 Processing helix chain 'C' and resid 360 through 364 Processing helix chain 'C' and resid 406 through 410 Processing helix chain 'C' and resid 428 through 434 removed outlier: 3.778A pdb=" N GLY C 432 " --> pdb=" O GLN C 429 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU C 434 " --> pdb=" O ILE C 431 " (cutoff:3.500A) Processing helix chain 'C' and resid 451 through 457 removed outlier: 3.726A pdb=" N MET C 454 " --> pdb=" O PRO C 451 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY C 455 " --> pdb=" O GLU C 452 " (cutoff:3.500A) Processing helix chain 'C' and resid 475 through 480 removed outlier: 3.878A pdb=" N SER C 480 " --> pdb=" O SER C 477 " (cutoff:3.500A) Processing helix chain 'C' and resid 524 through 528 removed outlier: 3.717A pdb=" N LEU C 527 " --> pdb=" O PRO C 524 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLN C 528 " --> pdb=" O LYS C 525 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 524 through 528' Processing helix chain 'C' and resid 644 through 648 Processing helix chain 'C' and resid 666 through 672 removed outlier: 3.848A pdb=" N GLY C 670 " --> pdb=" O GLN C 667 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU C 672 " --> pdb=" O LEU C 669 " (cutoff:3.500A) Processing helix chain 'C' and resid 714 through 719 removed outlier: 3.718A pdb=" N THR C 718 " --> pdb=" O ALA C 714 " (cutoff:3.500A) Processing helix chain 'C' and resid 738 through 745 removed outlier: 3.802A pdb=" N LEU C 744 " --> pdb=" O ILE C 741 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLN C 745 " --> pdb=" O CYS C 742 " (cutoff:3.500A) Processing helix chain 'C' and resid 764 through 768 Processing helix chain 'C' and resid 802 through 811 Processing helix chain 'C' and resid 861 through 865 Processing helix chain 'C' and resid 883 through 889 Processing helix chain 'C' and resid 917 through 921 Processing sheet with id=AA1, first strand: chain 'C' and resid 45 through 46 removed outlier: 4.164A pdb=" N THR C 101 " --> pdb=" O SER C 46 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 70 through 72 removed outlier: 6.485A pdb=" N GLU C 71 " --> pdb=" O ILE C 80 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ILE C 80 " --> pdb=" O PHE C 116 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ASP C 118 " --> pdb=" O ILE C 80 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N LEU C 82 " --> pdb=" O ASP C 118 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N LEU C 190 " --> pdb=" O ASP C 216 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N LEU C 215 " --> pdb=" O HIS C 244 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N LEU C 243 " --> pdb=" O ASP C 270 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N ILE C 269 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LEU C 293 " --> pdb=" O ASP C 319 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N LEU C 393 " --> pdb=" O HIS C 417 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LEU C 488 " --> pdb=" O ASN C 513 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LEU C 561 " --> pdb=" O ASP C 586 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE C 585 " --> pdb=" O TYR C 607 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N PHE C 606 " --> pdb=" O ASP C 631 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU C 654 " --> pdb=" O TYR C 679 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LEU C 726 " --> pdb=" O ASP C 751 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N LEU C 750 " --> pdb=" O ASP C 824 " (cutoff:3.500A) removed outlier: 7.036A pdb=" N ILE C 823 " --> pdb=" O ASN C 848 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 150 through 151 removed outlier: 4.158A pdb=" N GLY C 151 " --> pdb=" O ASN C 172 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 327 through 328 removed outlier: 5.969A pdb=" N GLN C 327 " --> pdb=" O PHE C 354 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 357 through 358 removed outlier: 6.544A pdb=" N LEU C 357 " --> pdb=" O MET C 381 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'C' and resid 377 through 378 removed outlier: 7.293A pdb=" N GLN C 399 " --> pdb=" O GLY C 378 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'C' and resid 569 through 570 removed outlier: 3.928A pdb=" N GLY C 570 " --> pdb=" O ASN C 591 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'C' and resid 614 through 616 removed outlier: 5.537A pdb=" N GLY C 615 " --> pdb=" O SER C 638 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 687 through 688 removed outlier: 5.958A pdb=" N GLY C 687 " --> pdb=" O THR C 709 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ARG C 711 " --> pdb=" O GLY C 687 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N LEU C 708 " --> pdb=" O LYS C 732 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N TYR C 734 " --> pdb=" O LEU C 708 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY C 710 " --> pdb=" O TYR C 734 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'C' and resid 758 through 759 removed outlier: 3.707A pdb=" N GLY C 759 " --> pdb=" O LYS C 829 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'C' and resid 782 through 788 Processing sheet with id=AB3, first strand: chain 'C' and resid 855 through 856 removed outlier: 4.920A pdb=" N GLY C 856 " --> pdb=" O SER C 879 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N LEU C 878 " --> pdb=" O HIS C 901 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'C' and resid 870 through 872 removed outlier: 6.953A pdb=" N LEU C 871 " --> pdb=" O ASP C 896 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 104 hydrogen bonds defined for protein. 180 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: 2.73 Time building geometry restraints manager: 2.63 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: 2327 1.34 - 1.46: 1499 1.46 - 1.58: 3698 1.58 - 1.69: 0 1.69 - 1.81: 48 Bond restraints: 7572 Sorted by residual: bond pdb=" C1 NAG B 2 " pdb=" O5 NAG B 2 " ideal model delta sigma weight residual 1.406 1.462 -0.056 2.00e-02 2.50e+03 7.86e+00 bond pdb=" C1 NAG C1008 " pdb=" O5 NAG C1008 " ideal model delta sigma weight residual 1.406 1.453 -0.047 2.00e-02 2.50e+03 5.54e+00 bond pdb=" CA THR C 101 " pdb=" CB THR C 101 " ideal model delta sigma weight residual 1.523 1.545 -0.022 1.35e-02 5.49e+03 2.72e+00 bond pdb=" C1 NAG C1004 " pdb=" O5 NAG C1004 " ideal model delta sigma weight residual 1.406 1.439 -0.033 2.00e-02 2.50e+03 2.69e+00 bond pdb=" C1 NAG C1005 " pdb=" O5 NAG C1005 " ideal model delta sigma weight residual 1.406 1.439 -0.033 2.00e-02 2.50e+03 2.64e+00 ... (remaining 7567 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.62: 9802 1.62 - 3.25: 353 3.25 - 4.87: 74 4.87 - 6.50: 21 6.50 - 8.12: 5 Bond angle restraints: 10255 Sorted by residual: angle pdb=" N VAL C 486 " pdb=" CA VAL C 486 " pdb=" C VAL C 486 " ideal model delta sigma weight residual 113.20 109.87 3.33 9.60e-01 1.09e+00 1.20e+01 angle pdb=" N ILE C 538 " pdb=" CA ILE C 538 " pdb=" C ILE C 538 " ideal model delta sigma weight residual 111.77 108.26 3.51 1.04e+00 9.25e-01 1.14e+01 angle pdb=" CA GLU C 123 " pdb=" CB GLU C 123 " pdb=" CG GLU C 123 " ideal model delta sigma weight residual 114.10 120.38 -6.28 2.00e+00 2.50e-01 9.86e+00 angle pdb=" C3 MAN A 5 " pdb=" C2 MAN A 5 " pdb=" O2 MAN A 5 " ideal model delta sigma weight residual 111.77 103.65 8.12 3.00e+00 1.11e-01 7.33e+00 angle pdb=" C TRP C 67 " pdb=" CA TRP C 67 " pdb=" CB TRP C 67 " ideal model delta sigma weight residual 109.80 112.86 -3.06 1.23e+00 6.61e-01 6.19e+00 ... (remaining 10250 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.08: 4567 23.08 - 46.17: 294 46.17 - 69.25: 34 69.25 - 92.33: 30 92.33 - 115.41: 33 Dihedral angle restraints: 4958 sinusoidal: 2379 harmonic: 2579 Sorted by residual: dihedral pdb=" CB CYS C 90 " pdb=" SG CYS C 90 " pdb=" SG CYS C 95 " pdb=" CB CYS C 95 " ideal model delta sinusoidal sigma weight residual -86.00 -162.81 76.81 1 1.00e+01 1.00e-02 7.41e+01 dihedral pdb=" CB CYS C 621 " pdb=" SG CYS C 621 " pdb=" SG CYS C 644 " pdb=" CB CYS C 644 " ideal model delta sinusoidal sigma weight residual 93.00 17.31 75.69 1 1.00e+01 1.00e-02 7.23e+01 dihedral pdb=" CA ASN C 261 " pdb=" C ASN C 261 " pdb=" N PHE C 262 " pdb=" CA PHE C 262 " ideal model delta harmonic sigma weight residual 180.00 150.74 29.26 0 5.00e+00 4.00e-02 3.42e+01 ... (remaining 4955 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 969 0.055 - 0.110: 230 0.110 - 0.165: 45 0.165 - 0.220: 5 0.220 - 0.274: 4 Chirality restraints: 1253 Sorted by residual: chirality pdb=" C5 BMA D 3 " pdb=" C4 BMA D 3 " pdb=" C6 BMA D 3 " pdb=" O5 BMA D 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.55 0.27 2.00e-01 2.50e+01 1.88e+00 chirality pdb=" C5 BMA F 3 " pdb=" C4 BMA F 3 " pdb=" C6 BMA F 3 " pdb=" O5 BMA F 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.55 0.27 2.00e-01 2.50e+01 1.85e+00 chirality pdb=" C5 BMA A 3 " pdb=" C4 BMA A 3 " pdb=" C6 BMA A 3 " pdb=" O5 BMA A 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.53 0.25 2.00e-01 2.50e+01 1.60e+00 ... (remaining 1250 not shown) Planarity restraints: 1286 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP C 67 " -0.042 2.00e-02 2.50e+03 3.93e-02 3.87e+01 pdb=" CG TRP C 67 " 0.105 2.00e-02 2.50e+03 pdb=" CD1 TRP C 67 " -0.050 2.00e-02 2.50e+03 pdb=" CD2 TRP C 67 " 0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP C 67 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP C 67 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP C 67 " -0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 67 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 67 " -0.013 2.00e-02 2.50e+03 pdb=" CH2 TRP C 67 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 767 " 0.005 2.00e-02 2.50e+03 2.38e-02 7.06e+00 pdb=" CG ASN C 767 " -0.030 2.00e-02 2.50e+03 pdb=" OD1 ASN C 767 " 0.027 2.00e-02 2.50e+03 pdb=" ND2 ASN C 767 " -0.025 2.00e-02 2.50e+03 pdb=" C1 NAG C1009 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 261 " -0.002 2.00e-02 2.50e+03 1.62e-02 3.30e+00 pdb=" CG ASN C 261 " 0.020 2.00e-02 2.50e+03 pdb=" OD1 ASN C 261 " -0.019 2.00e-02 2.50e+03 pdb=" ND2 ASN C 261 " 0.017 2.00e-02 2.50e+03 pdb=" C1 NAG C1004 " -0.016 2.00e-02 2.50e+03 ... (remaining 1283 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 472 2.73 - 3.27: 7470 3.27 - 3.82: 11515 3.82 - 4.36: 14467 4.36 - 4.90: 24164 Nonbonded interactions: 58088 Sorted by model distance: nonbonded pdb=" O PHE C 260 " pdb=" OG SER C 263 " model vdw 2.190 3.040 nonbonded pdb=" OD1 ASP C 394 " pdb=" OG SER C 396 " model vdw 2.254 3.040 nonbonded pdb=" OE1 GLU C 461 " pdb=" OH TYR C 792 " model vdw 2.255 3.040 nonbonded pdb=" OG SER C 46 " pdb=" O THR C 101 " model vdw 2.264 3.040 nonbonded pdb=" O4 NAG C1011 " pdb=" O7 NAG C1011 " model vdw 2.285 3.040 ... (remaining 58083 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'E' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.930 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.300 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 22.340 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: 0.010 Load rotamer database and sin/cos tables:2.790 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7521 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 7572 Z= 0.271 Angle : 0.765 8.124 10255 Z= 0.366 Chirality : 0.051 0.274 1253 Planarity : 0.004 0.044 1270 Dihedral : 18.428 115.413 3282 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.00 % Favored : 91.00 % Rotamer: Outliers : 0.00 % Allowed : 0.37 % Favored : 99.63 % 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: -2.95 (0.28), residues: 889 helix: -2.51 (0.40), residues: 145 sheet: -2.57 (0.39), residues: 169 loop : -1.63 (0.26), residues: 575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.105 0.003 TRP C 67 HIS 0.004 0.001 HIS C 609 PHE 0.019 0.002 PHE C 262 TYR 0.016 0.002 TYR C 813 ARG 0.003 0.000 ARG C 794 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 217 time to evaluate : 0.758 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 112 GLU cc_start: 0.7323 (tp30) cc_final: 0.7053 (tp30) REVERT: C 131 ARG cc_start: 0.8096 (mtp85) cc_final: 0.7869 (mtp85) REVERT: C 218 SER cc_start: 0.8101 (t) cc_final: 0.7313 (m) REVERT: C 272 SER cc_start: 0.8059 (p) cc_final: 0.7830 (p) REVERT: C 668 SER cc_start: 0.8180 (p) cc_final: 0.7884 (p) REVERT: C 766 ASN cc_start: 0.7577 (m-40) cc_final: 0.7140 (m-40) REVERT: C 836 LYS cc_start: 0.8111 (mppt) cc_final: 0.7675 (mmtp) REVERT: C 837 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6767 (mm-30) outliers start: 0 outliers final: 0 residues processed: 217 average time/residue: 0.1829 time to fit residues: 53.4770 Evaluate side-chains 198 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 198 time to evaluate : 0.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 75 optimal weight: 0.9990 chunk 67 optimal weight: 3.9990 chunk 37 optimal weight: 0.0670 chunk 23 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 36 optimal weight: 5.9990 chunk 69 optimal weight: 0.9980 chunk 26 optimal weight: 0.8980 chunk 42 optimal weight: 0.9990 chunk 51 optimal weight: 4.9990 chunk 80 optimal weight: 4.9990 overall best weight: 0.7922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 510 GLN C 766 ASN C 809 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3540 r_free = 0.3540 target = 0.118003 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.104965 restraints weight = 10889.119| |-----------------------------------------------------------------------------| r_work (start): 0.3346 rms_B_bonded: 2.43 r_work: 0.3229 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3079 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.0997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 7572 Z= 0.212 Angle : 0.683 8.744 10255 Z= 0.324 Chirality : 0.049 0.214 1253 Planarity : 0.004 0.039 1270 Dihedral : 14.687 108.104 1577 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.44 % Favored : 91.56 % Rotamer: Outliers : 0.62 % Allowed : 10.31 % Favored : 89.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.88 (0.27), residues: 889 helix: -2.47 (0.41), residues: 139 sheet: -2.63 (0.38), residues: 181 loop : -1.52 (0.26), residues: 569 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.003 TRP C 67 HIS 0.005 0.001 HIS C 609 PHE 0.013 0.002 PHE C 614 TYR 0.012 0.002 TYR C 582 ARG 0.002 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 211 time to evaluate : 0.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 67 TRP cc_start: 0.7697 (m100) cc_final: 0.7444 (m100) REVERT: C 83 ASP cc_start: 0.7926 (p0) cc_final: 0.7640 (p0) REVERT: C 112 GLU cc_start: 0.7967 (tp30) cc_final: 0.7630 (tp30) REVERT: C 121 VAL cc_start: 0.8169 (m) cc_final: 0.7798 (t) REVERT: C 262 PHE cc_start: 0.8193 (m-80) cc_final: 0.7944 (m-80) REVERT: C 280 ILE cc_start: 0.8874 (tt) cc_final: 0.8545 (tp) REVERT: C 281 ASP cc_start: 0.8110 (t0) cc_final: 0.7895 (t0) REVERT: C 319 ASP cc_start: 0.7424 (t0) cc_final: 0.7076 (t70) REVERT: C 393 LEU cc_start: 0.8393 (tp) cc_final: 0.8134 (tt) REVERT: C 394 ASP cc_start: 0.7641 (t0) cc_final: 0.7265 (t0) REVERT: C 454 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.8096 (mtm) REVERT: C 629 SER cc_start: 0.8489 (t) cc_final: 0.8106 (m) REVERT: C 773 GLN cc_start: 0.7494 (mp10) cc_final: 0.7281 (mp10) REVERT: C 836 LYS cc_start: 0.8212 (mppt) cc_final: 0.7793 (mmtp) REVERT: C 837 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7338 (mm-30) REVERT: C 881 MET cc_start: 0.7828 (tmm) cc_final: 0.7443 (tmm) outliers start: 5 outliers final: 4 residues processed: 212 average time/residue: 0.1945 time to fit residues: 55.4637 Evaluate side-chains 201 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 196 time to evaluate : 0.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 454 MET Chi-restraints excluded: chain C residue 510 GLN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 797 SER Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 64 optimal weight: 1.9990 chunk 84 optimal weight: 5.9990 chunk 1 optimal weight: 0.3980 chunk 32 optimal weight: 0.0870 chunk 47 optimal weight: 1.9990 chunk 50 optimal weight: 0.9980 chunk 2 optimal weight: 0.9980 chunk 77 optimal weight: 0.9990 chunk 12 optimal weight: 2.9990 chunk 6 optimal weight: 1.9990 chunk 79 optimal weight: 1.9990 overall best weight: 0.6960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN C 274 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 510 GLN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.118020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.104917 restraints weight = 11047.383| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 2.45 r_work: 0.3227 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3078 rms_B_bonded: 4.58 restraints_weight: 0.2500 r_work (final): 0.3078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7866 moved from start: 0.1226 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 7572 Z= 0.186 Angle : 0.633 8.667 10255 Z= 0.305 Chirality : 0.047 0.259 1253 Planarity : 0.004 0.038 1270 Dihedral : 12.084 112.216 1577 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.76 % Favored : 92.24 % Rotamer: Outliers : 1.74 % Allowed : 14.04 % Favored : 84.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.86 (0.27), residues: 889 helix: -2.43 (0.41), residues: 139 sheet: -2.67 (0.38), residues: 181 loop : -1.49 (0.26), residues: 569 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP C 67 HIS 0.005 0.001 HIS C 609 PHE 0.014 0.001 PHE C 614 TYR 0.010 0.001 TYR C 789 ARG 0.003 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 202 time to evaluate : 0.750 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 57 ASP cc_start: 0.7590 (t0) cc_final: 0.7346 (t0) REVERT: C 67 TRP cc_start: 0.7740 (m100) cc_final: 0.7325 (m100) REVERT: C 74 LYS cc_start: 0.8555 (mmmt) cc_final: 0.8304 (mmmm) REVERT: C 83 ASP cc_start: 0.7895 (p0) cc_final: 0.7588 (p0) REVERT: C 112 GLU cc_start: 0.7950 (tp30) cc_final: 0.7636 (tp30) REVERT: C 121 VAL cc_start: 0.8138 (m) cc_final: 0.7743 (t) REVERT: C 182 SER cc_start: 0.8882 (t) cc_final: 0.8482 (p) REVERT: C 274 ASN cc_start: 0.8237 (m-40) cc_final: 0.8022 (m-40) REVERT: C 280 ILE cc_start: 0.8857 (tt) cc_final: 0.8532 (tp) REVERT: C 281 ASP cc_start: 0.8131 (t0) cc_final: 0.7899 (t0) REVERT: C 319 ASP cc_start: 0.7460 (t0) cc_final: 0.7100 (t70) REVERT: C 507 PHE cc_start: 0.8082 (p90) cc_final: 0.7860 (p90) REVERT: C 629 SER cc_start: 0.8474 (t) cc_final: 0.8135 (m) REVERT: C 773 GLN cc_start: 0.7515 (mp10) cc_final: 0.7191 (mp10) REVERT: C 836 LYS cc_start: 0.8158 (mppt) cc_final: 0.7740 (mmtp) REVERT: C 837 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7260 (mm-30) outliers start: 14 outliers final: 6 residues processed: 208 average time/residue: 0.1880 time to fit residues: 53.2003 Evaluate side-chains 200 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 194 time to evaluate : 0.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 87 optimal weight: 5.9990 chunk 5 optimal weight: 0.8980 chunk 73 optimal weight: 0.2980 chunk 67 optimal weight: 3.9990 chunk 71 optimal weight: 0.9990 chunk 88 optimal weight: 6.9990 chunk 86 optimal weight: 7.9990 chunk 64 optimal weight: 1.9990 chunk 41 optimal weight: 0.4980 chunk 57 optimal weight: 0.9990 chunk 85 optimal weight: 4.9990 overall best weight: 0.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN C 327 GLN C 510 GLN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.117945 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 22)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.104925 restraints weight = 11012.864| |-----------------------------------------------------------------------------| r_work (start): 0.3338 rms_B_bonded: 2.46 r_work: 0.3222 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3073 rms_B_bonded: 4.58 restraints_weight: 0.2500 r_work (final): 0.3073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7872 moved from start: 0.1374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7572 Z= 0.196 Angle : 0.621 7.497 10255 Z= 0.302 Chirality : 0.049 0.404 1253 Planarity : 0.004 0.037 1270 Dihedral : 10.733 105.454 1577 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.76 % Favored : 92.24 % Rotamer: Outliers : 1.74 % Allowed : 16.52 % Favored : 81.74 % 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: -2.83 (0.28), residues: 889 helix: -2.43 (0.41), residues: 139 sheet: -2.67 (0.38), residues: 181 loop : -1.45 (0.26), residues: 569 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 67 HIS 0.005 0.001 HIS C 609 PHE 0.015 0.002 PHE C 262 TYR 0.011 0.001 TYR C 256 ARG 0.002 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 203 time to evaluate : 0.836 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 67 TRP cc_start: 0.7770 (m-10) cc_final: 0.7267 (m100) REVERT: C 74 LYS cc_start: 0.8575 (mmmt) cc_final: 0.8304 (mmmm) REVERT: C 83 ASP cc_start: 0.7895 (p0) cc_final: 0.7597 (p0) REVERT: C 112 GLU cc_start: 0.7983 (tp30) cc_final: 0.7652 (tp30) REVERT: C 121 VAL cc_start: 0.8155 (m) cc_final: 0.7766 (t) REVERT: C 182 SER cc_start: 0.8912 (t) cc_final: 0.8518 (p) REVERT: C 261 ASN cc_start: 0.7117 (t0) cc_final: 0.6891 (t0) REVERT: C 263 SER cc_start: 0.8622 (t) cc_final: 0.8368 (m) REVERT: C 281 ASP cc_start: 0.8143 (t0) cc_final: 0.7916 (t0) REVERT: C 507 PHE cc_start: 0.8058 (p90) cc_final: 0.7710 (p90) REVERT: C 629 SER cc_start: 0.8438 (t) cc_final: 0.8129 (m) REVERT: C 773 GLN cc_start: 0.7535 (mp10) cc_final: 0.7181 (mp10) REVERT: C 836 LYS cc_start: 0.8150 (mppt) cc_final: 0.7728 (mmtp) REVERT: C 837 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7234 (mm-30) REVERT: C 886 LEU cc_start: 0.7947 (tp) cc_final: 0.7732 (mm) outliers start: 14 outliers final: 9 residues processed: 209 average time/residue: 0.1904 time to fit residues: 54.3803 Evaluate side-chains 204 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 195 time to evaluate : 0.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 510 GLN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 797 SER Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 77 optimal weight: 0.6980 chunk 6 optimal weight: 0.0040 chunk 42 optimal weight: 0.7980 chunk 27 optimal weight: 1.9990 chunk 53 optimal weight: 0.9990 chunk 88 optimal weight: 0.5980 chunk 29 optimal weight: 0.9980 chunk 35 optimal weight: 4.9990 chunk 38 optimal weight: 3.9990 chunk 22 optimal weight: 0.4980 chunk 45 optimal weight: 0.9990 overall best weight: 0.5192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN C 274 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 510 GLN C 755 ASN C 876 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.118772 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3357 r_free = 0.3357 target = 0.105657 restraints weight = 10884.022| |-----------------------------------------------------------------------------| r_work (start): 0.3347 rms_B_bonded: 2.45 r_work: 0.3232 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3083 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.1487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 7572 Z= 0.159 Angle : 0.592 8.423 10255 Z= 0.289 Chirality : 0.046 0.276 1253 Planarity : 0.003 0.036 1270 Dihedral : 9.845 93.554 1577 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.99 % Favored : 92.01 % Rotamer: Outliers : 1.74 % Allowed : 18.01 % Favored : 80.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.82 (0.27), residues: 889 helix: -2.36 (0.42), residues: 137 sheet: -2.41 (0.45), residues: 130 loop : -1.71 (0.25), residues: 622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 67 HIS 0.004 0.001 HIS C 609 PHE 0.014 0.001 PHE C 768 TYR 0.009 0.001 TYR C 789 ARG 0.001 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 199 time to evaluate : 0.815 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: C 57 ASP cc_start: 0.7605 (t0) cc_final: 0.7364 (t0) REVERT: C 83 ASP cc_start: 0.7874 (p0) cc_final: 0.7581 (p0) REVERT: C 112 GLU cc_start: 0.7949 (tp30) cc_final: 0.7614 (tp30) REVERT: C 182 SER cc_start: 0.8897 (t) cc_final: 0.8497 (p) REVERT: C 261 ASN cc_start: 0.7095 (t0) cc_final: 0.6740 (t0) REVERT: C 281 ASP cc_start: 0.8149 (t0) cc_final: 0.7897 (t0) REVERT: C 319 ASP cc_start: 0.7498 (t0) cc_final: 0.7119 (t70) REVERT: C 507 PHE cc_start: 0.8029 (p90) cc_final: 0.7704 (p90) REVERT: C 629 SER cc_start: 0.8453 (t) cc_final: 0.8156 (m) REVERT: C 773 GLN cc_start: 0.7571 (mp10) cc_final: 0.7210 (mp10) REVERT: C 836 LYS cc_start: 0.8115 (mppt) cc_final: 0.7684 (mmtp) REVERT: C 837 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7234 (mm-30) outliers start: 14 outliers final: 11 residues processed: 205 average time/residue: 0.1852 time to fit residues: 51.4500 Evaluate side-chains 203 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 192 time to evaluate : 0.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 211 LEU Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain C residue 510 GLN Chi-restraints excluded: chain C residue 513 ASN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 797 SER Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 2 optimal weight: 3.9990 chunk 28 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 45 optimal weight: 4.9990 chunk 66 optimal weight: 3.9990 chunk 15 optimal weight: 4.9990 chunk 14 optimal weight: 2.9990 chunk 77 optimal weight: 0.7980 chunk 7 optimal weight: 4.9990 chunk 35 optimal weight: 4.9990 chunk 62 optimal weight: 3.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN C 274 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 510 GLN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.113378 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.100447 restraints weight = 11084.855| |-----------------------------------------------------------------------------| r_work (start): 0.3271 rms_B_bonded: 2.46 r_work: 0.3153 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3002 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.3002 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7950 moved from start: 0.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.060 7572 Z= 0.577 Angle : 0.791 12.374 10255 Z= 0.387 Chirality : 0.056 0.257 1253 Planarity : 0.005 0.040 1270 Dihedral : 10.346 88.581 1577 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 9.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.36 % Favored : 88.64 % Rotamer: Outliers : 2.11 % Allowed : 19.25 % Favored : 78.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.23 (0.27), residues: 889 helix: -2.55 (0.39), residues: 149 sheet: -2.52 (0.45), residues: 125 loop : -2.06 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.003 TRP C 67 HIS 0.008 0.003 HIS C 417 PHE 0.025 0.003 PHE C 363 TYR 0.029 0.003 TYR C 789 ARG 0.004 0.001 ARG C 368 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 205 time to evaluate : 0.855 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: C 57 ASP cc_start: 0.7664 (t0) cc_final: 0.7421 (t0) REVERT: C 83 ASP cc_start: 0.7852 (p0) cc_final: 0.7579 (p0) REVERT: C 112 GLU cc_start: 0.7993 (tp30) cc_final: 0.7619 (tp30) REVERT: C 182 SER cc_start: 0.8950 (t) cc_final: 0.8561 (p) REVERT: C 261 ASN cc_start: 0.7215 (t0) cc_final: 0.6789 (t0) REVERT: C 281 ASP cc_start: 0.8193 (t0) cc_final: 0.7968 (t0) REVERT: C 319 ASP cc_start: 0.7501 (t0) cc_final: 0.7116 (t70) REVERT: C 394 ASP cc_start: 0.7715 (t0) cc_final: 0.7356 (t0) REVERT: C 507 PHE cc_start: 0.8127 (p90) cc_final: 0.7662 (p90) REVERT: C 629 SER cc_start: 0.8422 (t) cc_final: 0.8183 (m) REVERT: C 683 ASN cc_start: 0.7584 (m-40) cc_final: 0.7324 (m-40) REVERT: C 773 GLN cc_start: 0.7685 (mp10) cc_final: 0.7098 (mp10) REVERT: C 836 LYS cc_start: 0.8272 (mppt) cc_final: 0.7887 (mmtp) REVERT: C 837 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7601 (mm-30) REVERT: C 882 ILE cc_start: 0.7951 (tp) cc_final: 0.7737 (tt) outliers start: 17 outliers final: 10 residues processed: 212 average time/residue: 0.2026 time to fit residues: 57.6500 Evaluate side-chains 207 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 197 time to evaluate : 0.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 510 GLN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 834 ILE Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 52 optimal weight: 0.9980 chunk 72 optimal weight: 0.8980 chunk 85 optimal weight: 0.7980 chunk 82 optimal weight: 5.9990 chunk 51 optimal weight: 3.9990 chunk 2 optimal weight: 0.9980 chunk 76 optimal weight: 0.9980 chunk 6 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 61 optimal weight: 0.0670 chunk 78 optimal weight: 2.9990 overall best weight: 0.7118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN C 274 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 ASN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.116650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 23)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.103731 restraints weight = 10907.071| |-----------------------------------------------------------------------------| r_work (start): 0.3320 rms_B_bonded: 2.44 r_work: 0.3203 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3053 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3053 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7896 moved from start: 0.1704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 7572 Z= 0.194 Angle : 0.643 8.580 10255 Z= 0.315 Chirality : 0.048 0.276 1253 Planarity : 0.004 0.038 1270 Dihedral : 9.652 83.907 1577 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.65 % Favored : 92.35 % Rotamer: Outliers : 2.24 % Allowed : 19.50 % Favored : 78.26 % 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: -2.97 (0.27), residues: 889 helix: -2.34 (0.42), residues: 138 sheet: -2.52 (0.47), residues: 120 loop : -1.87 (0.24), residues: 631 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP C 715 HIS 0.005 0.001 HIS C 609 PHE 0.012 0.001 PHE C 768 TYR 0.016 0.002 TYR C 920 ARG 0.005 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 198 time to evaluate : 0.791 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: C 83 ASP cc_start: 0.7795 (p0) cc_final: 0.7536 (p0) REVERT: C 112 GLU cc_start: 0.7923 (tp30) cc_final: 0.7581 (tp30) REVERT: C 182 SER cc_start: 0.8937 (t) cc_final: 0.8555 (p) REVERT: C 274 ASN cc_start: 0.8175 (m-40) cc_final: 0.7961 (m-40) REVERT: C 281 ASP cc_start: 0.8090 (t0) cc_final: 0.7849 (t0) REVERT: C 319 ASP cc_start: 0.7497 (t0) cc_final: 0.7118 (t70) REVERT: C 507 PHE cc_start: 0.7994 (p90) cc_final: 0.7653 (p90) REVERT: C 629 SER cc_start: 0.8428 (t) cc_final: 0.8161 (m) REVERT: C 683 ASN cc_start: 0.7481 (m-40) cc_final: 0.7222 (m-40) REVERT: C 773 GLN cc_start: 0.7647 (mp10) cc_final: 0.7019 (mp10) REVERT: C 836 LYS cc_start: 0.8206 (mppt) cc_final: 0.7800 (mmtp) REVERT: C 837 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7530 (mm-30) REVERT: C 838 MET cc_start: 0.6816 (OUTLIER) cc_final: 0.6415 (mmt) REVERT: C 882 ILE cc_start: 0.7915 (tp) cc_final: 0.7623 (tt) outliers start: 18 outliers final: 12 residues processed: 206 average time/residue: 0.2029 time to fit residues: 57.3059 Evaluate side-chains 205 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 192 time to evaluate : 0.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain C residue 309 PHE Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 510 GLN Chi-restraints excluded: chain C residue 513 ASN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 838 MET Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 35 optimal weight: 5.9990 chunk 19 optimal weight: 0.9980 chunk 88 optimal weight: 3.9990 chunk 47 optimal weight: 0.1980 chunk 24 optimal weight: 4.9990 chunk 85 optimal weight: 0.9990 chunk 52 optimal weight: 0.0060 chunk 37 optimal weight: 0.9980 chunk 41 optimal weight: 0.8980 chunk 76 optimal weight: 3.9990 chunk 77 optimal weight: 0.9980 overall best weight: 0.6196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 171 ASN C 198 GLN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 508 GLN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.116946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.103967 restraints weight = 11126.694| |-----------------------------------------------------------------------------| r_work (start): 0.3325 rms_B_bonded: 2.48 r_work: 0.3208 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3057 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3057 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.1726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 7572 Z= 0.189 Angle : 0.632 8.487 10255 Z= 0.309 Chirality : 0.047 0.277 1253 Planarity : 0.004 0.037 1270 Dihedral : 9.357 81.485 1577 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 8.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.66 % Favored : 91.34 % Rotamer: Outliers : 1.99 % Allowed : 20.25 % Favored : 77.76 % 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: -2.89 (0.27), residues: 889 helix: -2.31 (0.43), residues: 138 sheet: -2.54 (0.42), residues: 144 loop : -1.73 (0.25), residues: 607 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 67 HIS 0.005 0.001 HIS C 609 PHE 0.014 0.001 PHE C 768 TYR 0.015 0.001 TYR C 920 ARG 0.003 0.000 ARG C 131 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 196 time to evaluate : 0.776 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: C 83 ASP cc_start: 0.7824 (p0) cc_final: 0.7564 (p0) REVERT: C 112 GLU cc_start: 0.7942 (tp30) cc_final: 0.7592 (tp30) REVERT: C 182 SER cc_start: 0.8930 (t) cc_final: 0.8544 (p) REVERT: C 281 ASP cc_start: 0.8095 (t0) cc_final: 0.7854 (t0) REVERT: C 507 PHE cc_start: 0.7994 (p90) cc_final: 0.7728 (p90) REVERT: C 629 SER cc_start: 0.8439 (t) cc_final: 0.8169 (m) REVERT: C 683 ASN cc_start: 0.7533 (m-40) cc_final: 0.7252 (m-40) REVERT: C 773 GLN cc_start: 0.7589 (mp10) cc_final: 0.6985 (mp10) REVERT: C 836 LYS cc_start: 0.8196 (mppt) cc_final: 0.7797 (mmtp) REVERT: C 837 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7594 (mm-30) REVERT: C 838 MET cc_start: 0.6756 (OUTLIER) cc_final: 0.6406 (mmt) outliers start: 16 outliers final: 11 residues processed: 204 average time/residue: 0.1868 time to fit residues: 51.5751 Evaluate side-chains 203 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 191 time to evaluate : 0.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 309 PHE Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 838 MET Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 8 optimal weight: 2.9990 chunk 86 optimal weight: 5.9990 chunk 62 optimal weight: 3.9990 chunk 25 optimal weight: 2.9990 chunk 24 optimal weight: 3.9990 chunk 23 optimal weight: 0.8980 chunk 19 optimal weight: 0.0270 chunk 55 optimal weight: 2.9990 chunk 4 optimal weight: 4.9990 chunk 59 optimal weight: 3.9990 chunk 88 optimal weight: 4.9990 overall best weight: 1.9844 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 171 ASN C 198 GLN C 274 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 ASN C 755 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.114108 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 20)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.101298 restraints weight = 11169.726| |-----------------------------------------------------------------------------| r_work (start): 0.3286 rms_B_bonded: 2.46 r_work: 0.3167 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3014 rms_B_bonded: 4.56 restraints_weight: 0.2500 r_work (final): 0.3014 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 moved from start: 0.1883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.046 7572 Z= 0.432 Angle : 0.741 9.825 10255 Z= 0.364 Chirality : 0.052 0.246 1253 Planarity : 0.004 0.038 1270 Dihedral : 9.673 82.231 1577 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.36 % Favored : 88.64 % Rotamer: Outliers : 1.99 % Allowed : 20.75 % Favored : 77.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.14 (0.27), residues: 889 helix: -2.43 (0.42), residues: 136 sheet: -2.61 (0.42), residues: 144 loop : -1.95 (0.24), residues: 609 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 67 HIS 0.006 0.002 HIS C 417 PHE 0.019 0.002 PHE C 410 TYR 0.022 0.003 TYR C 789 ARG 0.003 0.000 ARG C 368 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 203 time to evaluate : 0.868 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: C 67 TRP cc_start: 0.8088 (m-10) cc_final: 0.7375 (m100) REVERT: C 83 ASP cc_start: 0.7829 (p0) cc_final: 0.7533 (p0) REVERT: C 112 GLU cc_start: 0.7960 (tp30) cc_final: 0.7614 (tp30) REVERT: C 182 SER cc_start: 0.8959 (t) cc_final: 0.8575 (p) REVERT: C 281 ASP cc_start: 0.8149 (t0) cc_final: 0.7904 (t0) REVERT: C 319 ASP cc_start: 0.7451 (t0) cc_final: 0.7051 (t70) REVERT: C 394 ASP cc_start: 0.7641 (t0) cc_final: 0.7266 (t0) REVERT: C 507 PHE cc_start: 0.8080 (p90) cc_final: 0.7719 (p90) REVERT: C 629 SER cc_start: 0.8422 (t) cc_final: 0.8166 (m) REVERT: C 683 ASN cc_start: 0.7570 (m-40) cc_final: 0.7291 (m-40) REVERT: C 773 GLN cc_start: 0.7701 (mp10) cc_final: 0.7016 (mp10) REVERT: C 836 LYS cc_start: 0.8307 (mppt) cc_final: 0.7910 (mmtp) REVERT: C 837 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7666 (mm-30) REVERT: C 838 MET cc_start: 0.6933 (OUTLIER) cc_final: 0.6679 (mmt) outliers start: 16 outliers final: 14 residues processed: 210 average time/residue: 0.1932 time to fit residues: 54.6188 Evaluate side-chains 212 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 197 time to evaluate : 0.733 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 489 ASP Chi-restraints excluded: chain C residue 513 ASN Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 834 ILE Chi-restraints excluded: chain C residue 838 MET Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 49 optimal weight: 0.6980 chunk 27 optimal weight: 0.8980 chunk 13 optimal weight: 0.8980 chunk 24 optimal weight: 3.9990 chunk 38 optimal weight: 2.9990 chunk 32 optimal weight: 3.9990 chunk 74 optimal weight: 0.4980 chunk 16 optimal weight: 0.8980 chunk 5 optimal weight: 3.9990 chunk 86 optimal weight: 3.9990 chunk 36 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 171 ASN C 198 GLN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 755 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.116345 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.103433 restraints weight = 11046.212| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 2.44 r_work: 0.3200 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3049 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.3049 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.1871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 7572 Z= 0.215 Angle : 0.675 9.429 10255 Z= 0.330 Chirality : 0.048 0.265 1253 Planarity : 0.004 0.036 1270 Dihedral : 9.224 80.967 1577 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.10 % Favored : 91.90 % Rotamer: Outliers : 2.11 % Allowed : 21.24 % Favored : 76.65 % 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: -2.98 (0.27), residues: 889 helix: -2.27 (0.44), residues: 130 sheet: -2.61 (0.42), residues: 144 loop : -1.83 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP C 715 HIS 0.005 0.001 HIS C 609 PHE 0.014 0.001 PHE C 768 TYR 0.018 0.002 TYR C 920 ARG 0.003 0.000 ARG C 131 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 199 time to evaluate : 0.796 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: C 67 TRP cc_start: 0.8041 (m-10) cc_final: 0.7346 (m100) REVERT: C 83 ASP cc_start: 0.7781 (p0) cc_final: 0.7553 (p0) REVERT: C 112 GLU cc_start: 0.7956 (tp30) cc_final: 0.7584 (tp30) REVERT: C 182 SER cc_start: 0.8930 (t) cc_final: 0.8542 (p) REVERT: C 218 SER cc_start: 0.8756 (t) cc_final: 0.8485 (m) REVERT: C 281 ASP cc_start: 0.8081 (t0) cc_final: 0.7845 (t0) REVERT: C 319 ASP cc_start: 0.7429 (t0) cc_final: 0.7042 (t70) REVERT: C 507 PHE cc_start: 0.8023 (p90) cc_final: 0.7673 (p90) REVERT: C 629 SER cc_start: 0.8431 (t) cc_final: 0.8164 (m) REVERT: C 683 ASN cc_start: 0.7550 (m-40) cc_final: 0.7255 (m-40) REVERT: C 773 GLN cc_start: 0.7618 (mp10) cc_final: 0.7364 (mp10) REVERT: C 836 LYS cc_start: 0.8264 (mppt) cc_final: 0.7861 (mmtp) REVERT: C 837 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7599 (mm-30) REVERT: C 838 MET cc_start: 0.6743 (OUTLIER) cc_final: 0.6408 (mmt) outliers start: 17 outliers final: 13 residues processed: 207 average time/residue: 0.2010 time to fit residues: 56.3465 Evaluate side-chains 210 residues out of total 806 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 196 time to evaluate : 0.847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 237 LEU Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 309 PHE Chi-restraints excluded: chain C residue 344 GLU Chi-restraints excluded: chain C residue 489 ASP Chi-restraints excluded: chain C residue 603 VAL Chi-restraints excluded: chain C residue 605 ILE Chi-restraints excluded: chain C residue 621 CYS Chi-restraints excluded: chain C residue 646 MET Chi-restraints excluded: chain C residue 668 SER Chi-restraints excluded: chain C residue 834 ILE Chi-restraints excluded: chain C residue 838 MET Chi-restraints excluded: chain C residue 894 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 89 random chunks: chunk 45 optimal weight: 2.9990 chunk 63 optimal weight: 1.9990 chunk 41 optimal weight: 0.9990 chunk 70 optimal weight: 0.7980 chunk 59 optimal weight: 3.9990 chunk 11 optimal weight: 0.7980 chunk 4 optimal weight: 1.9990 chunk 35 optimal weight: 0.4980 chunk 69 optimal weight: 1.9990 chunk 5 optimal weight: 0.7980 chunk 3 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 198 GLN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 508 GLN C 513 ASN C 755 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.116643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.103666 restraints weight = 10968.732| |-----------------------------------------------------------------------------| r_work (start): 0.3321 rms_B_bonded: 2.46 r_work: 0.3203 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3052 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7896 moved from start: 0.1905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 7572 Z= 0.213 Angle : 0.661 8.161 10255 Z= 0.323 Chirality : 0.048 0.270 1253 Planarity : 0.004 0.036 1270 Dihedral : 8.921 79.468 1577 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.89 % Favored : 91.11 % Rotamer: Outliers : 1.74 % Allowed : 21.99 % Favored : 76.27 % 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: -2.84 (0.27), residues: 889 helix: -2.26 (0.44), residues: 131 sheet: -2.69 (0.37), residues: 192 loop : -1.49 (0.26), residues: 566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP C 715 HIS 0.005 0.001 HIS C 609 PHE 0.016 0.002 PHE C 891 TYR 0.014 0.001 TYR C 920 ARG 0.002 0.000 ARG C 131 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4331.93 seconds wall clock time: 74 minutes 55.19 seconds (4495.19 seconds total)