Starting phenix.real_space_refine on Sat Jul 20 11:02:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.21 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xbs_38227/07_2024/8xbs_38227_neut.cif" } resolution = 2.21 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= -0.000 sd= 0.125 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 Zn 2 6.06 5 P 2 5.49 5 S 68 5.16 5 C 7018 2.51 5 N 1682 2.21 5 O 1886 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 39": "OE1" <-> "OE2" Residue "A GLU 52": "OE1" <-> "OE2" Residue "A PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 171": "OD1" <-> "OD2" Residue "A ASP 176": "OD1" <-> "OD2" Residue "A PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 208": "OE1" <-> "OE2" Residue "A GLU 221": "OE1" <-> "OE2" Residue "A ASP 245": "OD1" <-> "OD2" Residue "A PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 284": "OD1" <-> "OD2" Residue "A GLU 310": "OE1" <-> "OE2" Residue "A ASP 522": "OD1" <-> "OD2" Residue "A GLU 622": "OE1" <-> "OE2" Residue "A GLU 628": "OE1" <-> "OE2" Residue "A PHE 666": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 714": "OD1" <-> "OD2" Residue "A ASP 741": "OD1" <-> "OD2" Residue "A ASP 764": "OD1" <-> "OD2" Residue "B GLU 39": "OE1" <-> "OE2" Residue "B GLU 52": "OE1" <-> "OE2" Residue "B PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 171": "OD1" <-> "OD2" Residue "B ASP 176": "OD1" <-> "OD2" Residue "B PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 208": "OE1" <-> "OE2" Residue "B GLU 221": "OE1" <-> "OE2" Residue "B ASP 245": "OD1" <-> "OD2" Residue "B PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 284": "OD1" <-> "OD2" Residue "B GLU 310": "OE1" <-> "OE2" Residue "B ASP 522": "OD1" <-> "OD2" Residue "B GLU 622": "OE1" <-> "OE2" Residue "B GLU 628": "OE1" <-> "OE2" Residue "B TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 714": "OD1" <-> "OD2" Residue "B ASP 741": "OD1" <-> "OD2" Residue "B ASP 764": "OD1" <-> "OD2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 10658 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 5094 Number of conformers: 1 Conformer: "" Number of residues, atoms: 641, 5094 Classifications: {'peptide': 641} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 623} Chain breaks: 4 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "B" Number of atoms: 5094 Number of conformers: 1 Conformer: "" Number of residues, atoms: 641, 5094 Classifications: {'peptide': 641} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 623} Chain breaks: 4 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 179 Unusual residues: {' ZN': 1, 'CLR': 4, 'NAG': 1, 'POV': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 179 Unusual residues: {' ZN': 1, 'CLR': 4, 'NAG': 1, 'POV': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 6.25, per 1000 atoms: 0.59 Number of scatterers: 10658 At special positions: 0 Unit cell: (92.0125, 87.6825, 128.817, 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) Zn 2 29.99 S 68 16.00 P 2 15.00 O 1886 8.00 N 1682 7.00 C 7018 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS A 225 " - pdb=" SG CYS A 287 " distance=2.03 Simple disulfide: pdb=" SG CYS A 464 " - pdb=" SG CYS A 542 " distance=2.03 Simple disulfide: pdb=" SG CYS A 470 " - pdb=" SG CYS A 731 " distance=2.03 Simple disulfide: pdb=" SG CYS B 225 " - pdb=" SG CYS B 287 " distance=2.03 Simple disulfide: pdb=" SG CYS B 464 " - pdb=" SG CYS B 542 " distance=2.03 Simple disulfide: pdb=" SG CYS B 470 " - pdb=" SG CYS B 731 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " Time building additional restraints: 3.74 Conformation dependent library (CDL) restraints added in 1.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 801 " pdb="ZN ZN A 801 " - pdb=" NE2 HIS A 740 " pdb="ZN ZN A 801 " - pdb=" NE2 HIS A 744 " pdb="ZN ZN A 801 " - pdb=" NE2 HIS A 540 " pdb=" ZN B 801 " pdb="ZN ZN B 801 " - pdb=" NE2 HIS B 740 " pdb="ZN ZN B 801 " - pdb=" NE2 HIS B 744 " pdb="ZN ZN B 801 " - pdb=" NE2 HIS B 540 " 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2464 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 10 sheets defined 50.4% alpha, 15.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.08 Creating SS restraints... Processing helix chain 'A' and resid 64 through 68 removed outlier: 3.628A pdb=" N ILE A 68 " --> pdb=" O GLN A 65 " (cutoff:3.500A) Processing helix chain 'A' and resid 80 through 85 Processing helix chain 'A' and resid 127 through 131 Processing helix chain 'A' and resid 206 through 210 Processing helix chain 'A' and resid 264 through 272 Processing helix chain 'A' and resid 314 through 327 Processing helix chain 'A' and resid 328 through 332 Processing helix chain 'A' and resid 335 through 343 Processing helix chain 'A' and resid 426 through 431 removed outlier: 3.500A pdb=" N LEU A 431 " --> pdb=" O HIS A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 435 through 437 No H-bonds generated for 'chain 'A' and resid 435 through 437' Processing helix chain 'A' and resid 438 through 454 Processing helix chain 'A' and resid 456 through 464 removed outlier: 3.869A pdb=" N ASP A 461 " --> pdb=" O MET A 457 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU A 462 " --> pdb=" O ALA A 458 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS A 464 " --> pdb=" O ARG A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 467 through 471 removed outlier: 3.762A pdb=" N ALA A 471 " --> pdb=" O HIS A 468 " (cutoff:3.500A) Processing helix chain 'A' and resid 479 through 485 removed outlier: 3.607A pdb=" N ILE A 483 " --> pdb=" O ALA A 479 " (cutoff:3.500A) Processing helix chain 'A' and resid 486 through 504 removed outlier: 3.704A pdb=" N THR A 490 " --> pdb=" O ASN A 486 " (cutoff:3.500A) Processing helix chain 'A' and resid 518 through 540 Processing helix chain 'A' and resid 552 through 569 removed outlier: 3.987A pdb=" N GLN A 556 " --> pdb=" O THR A 552 " (cutoff:3.500A) Processing helix chain 'A' and resid 577 through 596 Processing helix chain 'A' and resid 601 through 626 Processing helix chain 'A' and resid 628 through 652 removed outlier: 3.947A pdb=" N PHE A 634 " --> pdb=" O LEU A 630 " (cutoff:3.500A) Processing helix chain 'A' and resid 657 through 659 No H-bonds generated for 'chain 'A' and resid 657 through 659' Processing helix chain 'A' and resid 660 through 684 Processing helix chain 'A' and resid 689 through 711 Processing helix chain 'A' and resid 720 through 726 Processing helix chain 'A' and resid 738 through 761 Processing helix chain 'A' and resid 762 through 766 removed outlier: 3.889A pdb=" N ILE A 766 " --> pdb=" O ASP A 763 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 68 removed outlier: 3.628A pdb=" N ILE B 68 " --> pdb=" O GLN B 65 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 85 Processing helix chain 'B' and resid 127 through 131 Processing helix chain 'B' and resid 206 through 210 Processing helix chain 'B' and resid 264 through 272 Processing helix chain 'B' and resid 314 through 327 Processing helix chain 'B' and resid 328 through 332 Processing helix chain 'B' and resid 335 through 343 Processing helix chain 'B' and resid 426 through 431 removed outlier: 3.500A pdb=" N LEU B 431 " --> pdb=" O HIS B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 435 through 437 No H-bonds generated for 'chain 'B' and resid 435 through 437' Processing helix chain 'B' and resid 438 through 454 Processing helix chain 'B' and resid 456 through 464 removed outlier: 3.868A pdb=" N ASP B 461 " --> pdb=" O MET B 457 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU B 462 " --> pdb=" O ALA B 458 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS B 464 " --> pdb=" O ARG B 460 " (cutoff:3.500A) Processing helix chain 'B' and resid 467 through 471 removed outlier: 3.763A pdb=" N ALA B 471 " --> pdb=" O HIS B 468 " (cutoff:3.500A) Processing helix chain 'B' and resid 479 through 485 removed outlier: 3.607A pdb=" N ILE B 483 " --> pdb=" O ALA B 479 " (cutoff:3.500A) Processing helix chain 'B' and resid 486 through 504 removed outlier: 3.704A pdb=" N THR B 490 " --> pdb=" O ASN B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 518 through 540 Processing helix chain 'B' and resid 552 through 569 removed outlier: 3.987A pdb=" N GLN B 556 " --> pdb=" O THR B 552 " (cutoff:3.500A) Processing helix chain 'B' and resid 577 through 596 Processing helix chain 'B' and resid 601 through 626 Processing helix chain 'B' and resid 628 through 652 removed outlier: 3.947A pdb=" N PHE B 634 " --> pdb=" O LEU B 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 657 through 659 No H-bonds generated for 'chain 'B' and resid 657 through 659' Processing helix chain 'B' and resid 660 through 684 Processing helix chain 'B' and resid 689 through 711 Processing helix chain 'B' and resid 720 through 726 Processing helix chain 'B' and resid 738 through 761 Processing helix chain 'B' and resid 762 through 766 removed outlier: 3.888A pdb=" N ILE B 766 " --> pdb=" O ASP B 763 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 35 through 39 removed outlier: 6.180A pdb=" N LEU A 36 " --> pdb=" O VAL A 58 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ARG A 60 " --> pdb=" O LEU A 36 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N PHE A 38 " --> pdb=" O ARG A 60 " (cutoff:3.500A) removed outlier: 8.088A pdb=" N GLU A 62 " --> pdb=" O PHE A 38 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 51 removed outlier: 3.758A pdb=" N THR A 72 " --> pdb=" O LEU A 123 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 109 through 110 Processing sheet with id=AA4, first strand: chain 'A' and resid 186 through 194 removed outlier: 3.619A pdb=" N ASN A 191 " --> pdb=" O ILE A 302 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ILE A 302 " --> pdb=" O ASN A 191 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LYS A 193 " --> pdb=" O LYS A 300 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N LYS A 300 " --> pdb=" O LYS A 193 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 200 through 205 Processing sheet with id=AA6, first strand: chain 'B' and resid 35 through 39 removed outlier: 6.180A pdb=" N LEU B 36 " --> pdb=" O VAL B 58 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ARG B 60 " --> pdb=" O LEU B 36 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N PHE B 38 " --> pdb=" O ARG B 60 " (cutoff:3.500A) removed outlier: 8.088A pdb=" N GLU B 62 " --> pdb=" O PHE B 38 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 46 through 51 removed outlier: 3.757A pdb=" N THR B 72 " --> pdb=" O LEU B 123 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 109 through 110 Processing sheet with id=AA9, first strand: chain 'B' and resid 186 through 194 removed outlier: 3.619A pdb=" N ASN B 191 " --> pdb=" O ILE B 302 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ILE B 302 " --> pdb=" O ASN B 191 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LYS B 193 " --> pdb=" O LYS B 300 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N LYS B 300 " --> pdb=" O LYS B 193 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 200 through 205 578 hydrogen bonds defined for protein. 1626 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: 3.58 Time building geometry restraints manager: 4.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.09 - 1.24: 1320 1.24 - 1.38: 2808 1.38 - 1.53: 5523 1.53 - 1.67: 1155 1.67 - 1.82: 102 Bond restraints: 10908 Sorted by residual: bond pdb=" CA ASP A 239 " pdb=" C ASP A 239 " ideal model delta sigma weight residual 1.524 1.398 0.126 1.23e-02 6.61e+03 1.04e+02 bond pdb=" CA ASP B 239 " pdb=" C ASP B 239 " ideal model delta sigma weight residual 1.524 1.399 0.124 1.23e-02 6.61e+03 1.02e+02 bond pdb=" C TYR A 238 " pdb=" O TYR A 238 " ideal model delta sigma weight residual 1.232 1.094 0.138 1.38e-02 5.25e+03 1.00e+02 bond pdb=" C TYR B 238 " pdb=" O TYR B 238 " ideal model delta sigma weight residual 1.232 1.095 0.137 1.38e-02 5.25e+03 9.92e+01 bond pdb=" C ASP A 239 " pdb=" O ASP A 239 " ideal model delta sigma weight residual 1.234 1.118 0.116 1.34e-02 5.57e+03 7.51e+01 ... (remaining 10903 not shown) Histogram of bond angle deviations from ideal: 86.16 - 97.10: 12 97.10 - 108.04: 463 108.04 - 118.99: 8670 118.99 - 129.93: 5593 129.93 - 140.87: 70 Bond angle restraints: 14808 Sorted by residual: angle pdb=" C SER B 244 " pdb=" CA SER B 244 " pdb=" CB SER B 244 " ideal model delta sigma weight residual 110.78 87.26 23.52 1.60e+00 3.91e-01 2.16e+02 angle pdb=" C SER A 244 " pdb=" CA SER A 244 " pdb=" CB SER A 244 " ideal model delta sigma weight residual 110.78 87.27 23.51 1.60e+00 3.91e-01 2.16e+02 angle pdb=" C ASP A 171 " pdb=" CA ASP A 171 " pdb=" CB ASP A 171 " ideal model delta sigma weight residual 110.29 86.97 23.32 1.64e+00 3.72e-01 2.02e+02 angle pdb=" C ASP B 171 " pdb=" CA ASP B 171 " pdb=" CB ASP B 171 " ideal model delta sigma weight residual 110.29 86.99 23.30 1.64e+00 3.72e-01 2.02e+02 angle pdb=" C SER B 33 " pdb=" CA SER B 33 " pdb=" CB SER B 33 " ideal model delta sigma weight residual 110.10 86.16 23.94 1.90e+00 2.77e-01 1.59e+02 ... (remaining 14803 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.28: 6250 25.28 - 50.55: 554 50.55 - 75.83: 108 75.83 - 101.10: 34 101.10 - 126.38: 42 Dihedral angle restraints: 6988 sinusoidal: 3212 harmonic: 3776 Sorted by residual: dihedral pdb=" C ASP A 171 " pdb=" N ASP A 171 " pdb=" CA ASP A 171 " pdb=" CB ASP A 171 " ideal model delta harmonic sigma weight residual -122.60 -89.92 -32.68 0 2.50e+00 1.60e-01 1.71e+02 dihedral pdb=" C ASP B 171 " pdb=" N ASP B 171 " pdb=" CA ASP B 171 " pdb=" CB ASP B 171 " ideal model delta harmonic sigma weight residual -122.60 -89.92 -32.68 0 2.50e+00 1.60e-01 1.71e+02 dihedral pdb=" C SER B 244 " pdb=" N SER B 244 " pdb=" CA SER B 244 " pdb=" CB SER B 244 " ideal model delta harmonic sigma weight residual -122.60 -92.61 -29.99 0 2.50e+00 1.60e-01 1.44e+02 ... (remaining 6985 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.226: 1740 0.226 - 0.451: 20 0.451 - 0.677: 4 0.677 - 0.903: 2 0.903 - 1.128: 4 Chirality restraints: 1770 Sorted by residual: chirality pdb=" CA PHE A 296 " pdb=" N PHE A 296 " pdb=" C PHE A 296 " pdb=" CB PHE A 296 " both_signs ideal model delta sigma weight residual False 2.51 1.38 1.13 2.00e-01 2.50e+01 3.18e+01 chirality pdb=" CA PHE B 296 " pdb=" N PHE B 296 " pdb=" C PHE B 296 " pdb=" CB PHE B 296 " both_signs ideal model delta sigma weight residual False 2.51 1.38 1.13 2.00e-01 2.50e+01 3.18e+01 chirality pdb=" CA ILE A 243 " pdb=" N ILE A 243 " pdb=" C ILE A 243 " pdb=" CB ILE A 243 " both_signs ideal model delta sigma weight residual False 2.43 1.43 1.01 2.00e-01 2.50e+01 2.53e+01 ... (remaining 1767 not shown) Planarity restraints: 1760 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG A 807 " 0.291 2.00e-02 2.50e+03 2.55e-01 8.10e+02 pdb=" C7 NAG A 807 " -0.044 2.00e-02 2.50e+03 pdb=" C8 NAG A 807 " 0.060 2.00e-02 2.50e+03 pdb=" N2 NAG A 807 " -0.459 2.00e-02 2.50e+03 pdb=" O7 NAG A 807 " 0.152 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG B 807 " -0.291 2.00e-02 2.50e+03 2.54e-01 8.09e+02 pdb=" C7 NAG B 807 " 0.045 2.00e-02 2.50e+03 pdb=" C8 NAG B 807 " -0.060 2.00e-02 2.50e+03 pdb=" N2 NAG B 807 " 0.458 2.00e-02 2.50e+03 pdb=" O7 NAG B 807 " -0.152 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR B 327 " 0.065 5.00e-02 4.00e+02 9.78e-02 1.53e+01 pdb=" N PRO B 328 " -0.169 5.00e-02 4.00e+02 pdb=" CA PRO B 328 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO B 328 " 0.054 5.00e-02 4.00e+02 ... (remaining 1757 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 656 2.73 - 3.27: 9933 3.27 - 3.82: 17651 3.82 - 4.36: 22060 4.36 - 4.90: 36937 Nonbonded interactions: 87237 Sorted by model distance: nonbonded pdb=" O SER A 244 " pdb=" CB SER A 244 " model vdw 2.189 2.752 nonbonded pdb=" O SER B 244 " pdb=" CB SER B 244 " model vdw 2.189 2.752 nonbonded pdb=" OH TYR B 677 " pdb=" OD2 ASP B 762 " model vdw 2.277 2.440 nonbonded pdb=" OH TYR A 677 " pdb=" OD2 ASP A 762 " model vdw 2.277 2.440 nonbonded pdb=" O ILE B 612 " pdb=" OG SER B 616 " model vdw 2.284 2.440 ... (remaining 87232 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.270 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: 0.360 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 32.170 Find NCS groups from input model: 0.560 Set up NCS constraints: 0.050 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:11.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 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 0.138 10908 Z= 0.399 Angle : 1.174 29.874 14808 Z= 0.668 Chirality : 0.083 1.128 1770 Planarity : 0.010 0.255 1760 Dihedral : 22.127 126.381 4506 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 3.17 % Allowed : 20.77 % Favored : 76.06 % Cbeta Deviations : 1.95 % Peptide Plane: Cis-proline : 5.88 % 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: 1.61 (0.24), residues: 1262 helix: 1.87 (0.22), residues: 552 sheet: 2.64 (0.31), residues: 252 loop : -0.93 (0.29), residues: 458 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 567 HIS 0.004 0.001 HIS A 571 PHE 0.014 0.002 PHE A 528 TYR 0.031 0.002 TYR B 238 ARG 0.012 0.001 ARG B 240 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 119 time to evaluate : 1.040 Fit side-chains REVERT: A 129 GLN cc_start: 0.8271 (mp-120) cc_final: 0.7957 (mp10) REVERT: B 129 GLN cc_start: 0.8269 (mp-120) cc_final: 0.7949 (mp10) outliers start: 36 outliers final: 30 residues processed: 148 average time/residue: 1.0177 time to fit residues: 164.4970 Evaluate side-chains 146 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 116 time to evaluate : 1.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 66 SER Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 244 SER Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 594 SER Chi-restraints excluded: chain A residue 616 SER Chi-restraints excluded: chain A residue 685 SER Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 34 SER Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 66 SER Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 244 SER Chi-restraints excluded: chain B residue 278 VAL Chi-restraints excluded: chain B residue 594 SER Chi-restraints excluded: chain B residue 616 SER Chi-restraints excluded: chain B residue 659 ASN Chi-restraints excluded: chain B residue 685 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 108 optimal weight: 0.0370 chunk 97 optimal weight: 1.9990 chunk 53 optimal weight: 6.9990 chunk 33 optimal weight: 10.0000 chunk 65 optimal weight: 9.9990 chunk 51 optimal weight: 4.9990 chunk 100 optimal weight: 7.9990 chunk 38 optimal weight: 5.9990 chunk 61 optimal weight: 4.9990 chunk 74 optimal weight: 7.9990 chunk 116 optimal weight: 6.9990 overall best weight: 3.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 556 GLN A 571 HIS ** A 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN B 556 GLN B 571 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8520 moved from start: 0.0838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.050 10908 Z= 0.425 Angle : 0.833 10.754 14808 Z= 0.409 Chirality : 0.054 0.324 1770 Planarity : 0.007 0.073 1760 Dihedral : 19.732 116.528 2218 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 4.49 % Allowed : 18.22 % Favored : 77.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.41 (0.24), residues: 1262 helix: 1.65 (0.22), residues: 546 sheet: 2.52 (0.32), residues: 250 loop : -0.89 (0.28), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.003 TRP B 567 HIS 0.009 0.002 HIS A 740 PHE 0.022 0.003 PHE A 528 TYR 0.024 0.003 TYR B 650 ARG 0.010 0.001 ARG A 258 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 125 time to evaluate : 1.259 Fit side-chains REVERT: A 129 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7911 (mp10) REVERT: A 625 LEU cc_start: 0.7785 (mp) cc_final: 0.7549 (mp) REVERT: A 628 GLU cc_start: 0.5006 (OUTLIER) cc_final: 0.4657 (mm-30) REVERT: A 764 ASP cc_start: 0.8336 (OUTLIER) cc_final: 0.7928 (p0) REVERT: B 129 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.7908 (mp10) REVERT: B 145 PHE cc_start: 0.8559 (m-80) cc_final: 0.8327 (m-80) REVERT: B 628 GLU cc_start: 0.5066 (OUTLIER) cc_final: 0.4749 (mm-30) REVERT: B 691 LYS cc_start: 0.8027 (ttpp) cc_final: 0.7790 (ttpp) REVERT: B 764 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7961 (p0) outliers start: 51 outliers final: 39 residues processed: 161 average time/residue: 0.9207 time to fit residues: 163.5508 Evaluate side-chains 164 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 119 time to evaluate : 1.073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 66 SER Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 91 ILE Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 295 SER Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 579 THR Chi-restraints excluded: chain A residue 600 SER Chi-restraints excluded: chain A residue 616 SER Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 764 ASP Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 66 SER Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 91 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 247 THR Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 600 SER Chi-restraints excluded: chain B residue 616 SER Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 764 ASP Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 64 optimal weight: 7.9990 chunk 36 optimal weight: 0.9980 chunk 96 optimal weight: 3.9990 chunk 79 optimal weight: 1.9990 chunk 32 optimal weight: 3.9990 chunk 116 optimal weight: 6.9990 chunk 125 optimal weight: 0.9990 chunk 103 optimal weight: 0.9990 chunk 115 optimal weight: 3.9990 chunk 39 optimal weight: 0.9980 chunk 93 optimal weight: 7.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 HIS A 571 HIS B 54 ASN B 450 HIS B 571 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.0912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 10908 Z= 0.194 Angle : 0.642 9.889 14808 Z= 0.313 Chirality : 0.045 0.252 1770 Planarity : 0.005 0.063 1760 Dihedral : 15.871 108.187 2206 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 3.79 % Allowed : 18.57 % Favored : 77.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.86 (0.24), residues: 1262 helix: 2.22 (0.22), residues: 540 sheet: 2.75 (0.32), residues: 250 loop : -0.90 (0.28), residues: 472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 567 HIS 0.004 0.001 HIS A 571 PHE 0.013 0.002 PHE A 296 TYR 0.023 0.001 TYR A 650 ARG 0.003 0.000 ARG A 172 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 130 time to evaluate : 1.256 Fit side-chains REVERT: A 129 GLN cc_start: 0.8229 (OUTLIER) cc_final: 0.7899 (mp10) REVERT: A 628 GLU cc_start: 0.4825 (OUTLIER) cc_final: 0.4360 (mm-30) REVERT: A 691 LYS cc_start: 0.7738 (ttpp) cc_final: 0.7528 (ttpp) REVERT: A 764 ASP cc_start: 0.8283 (OUTLIER) cc_final: 0.7895 (p0) REVERT: B 129 GLN cc_start: 0.8222 (OUTLIER) cc_final: 0.7891 (mp10) REVERT: B 628 GLU cc_start: 0.4826 (OUTLIER) cc_final: 0.4361 (mm-30) REVERT: B 764 ASP cc_start: 0.8295 (OUTLIER) cc_final: 0.7896 (p0) outliers start: 43 outliers final: 19 residues processed: 159 average time/residue: 1.0110 time to fit residues: 176.2030 Evaluate side-chains 145 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 120 time to evaluate : 1.206 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 91 ILE Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain A residue 764 ASP Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 91 ILE Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 674 LEU Chi-restraints excluded: chain B residue 764 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 115 optimal weight: 5.9990 chunk 87 optimal weight: 1.9990 chunk 60 optimal weight: 0.4980 chunk 12 optimal weight: 9.9990 chunk 55 optimal weight: 7.9990 chunk 78 optimal weight: 7.9990 chunk 116 optimal weight: 5.9990 chunk 123 optimal weight: 0.9980 chunk 61 optimal weight: 0.9980 chunk 110 optimal weight: 2.9990 chunk 33 optimal weight: 9.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 486 ASN A 571 HIS B 54 ASN ** B 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 ASN B 571 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.1033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 10908 Z= 0.223 Angle : 0.636 9.968 14808 Z= 0.315 Chirality : 0.045 0.268 1770 Planarity : 0.005 0.058 1760 Dihedral : 14.251 105.900 2196 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 4.05 % Allowed : 17.52 % Favored : 78.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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 (0.24), residues: 1262 helix: 2.22 (0.22), residues: 544 sheet: 2.77 (0.32), residues: 250 loop : -0.68 (0.29), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 567 HIS 0.005 0.001 HIS B 740 PHE 0.014 0.002 PHE B 528 TYR 0.023 0.002 TYR A 650 ARG 0.004 0.001 ARG B 258 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 126 time to evaluate : 1.424 Fit side-chains REVERT: A 129 GLN cc_start: 0.8234 (OUTLIER) cc_final: 0.7905 (mp10) REVERT: A 521 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8470 (tp) REVERT: A 628 GLU cc_start: 0.4849 (OUTLIER) cc_final: 0.4427 (mm-30) REVERT: A 691 LYS cc_start: 0.7755 (ttpp) cc_final: 0.7536 (ttpp) REVERT: A 764 ASP cc_start: 0.8337 (OUTLIER) cc_final: 0.7983 (p0) REVERT: B 129 GLN cc_start: 0.8228 (OUTLIER) cc_final: 0.7905 (mp10) REVERT: B 521 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8467 (tp) REVERT: B 628 GLU cc_start: 0.4737 (OUTLIER) cc_final: 0.4249 (mm-30) REVERT: B 764 ASP cc_start: 0.8295 (OUTLIER) cc_final: 0.7914 (p0) outliers start: 46 outliers final: 19 residues processed: 160 average time/residue: 1.0232 time to fit residues: 179.1183 Evaluate side-chains 149 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 122 time to evaluate : 1.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain A residue 764 ASP Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 674 LEU Chi-restraints excluded: chain B residue 764 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 103 optimal weight: 4.9990 chunk 70 optimal weight: 5.9990 chunk 1 optimal weight: 9.9990 chunk 92 optimal weight: 2.9990 chunk 51 optimal weight: 4.9990 chunk 105 optimal weight: 5.9990 chunk 85 optimal weight: 6.9990 chunk 0 optimal weight: 10.0000 chunk 63 optimal weight: 5.9990 chunk 111 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 571 HIS ** A 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN ** B 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 571 HIS ** B 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 0.1187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.065 10908 Z= 0.501 Angle : 0.819 10.284 14808 Z= 0.410 Chirality : 0.055 0.295 1770 Planarity : 0.007 0.074 1760 Dihedral : 14.488 107.133 2186 Min Nonbonded Distance : 2.262 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 4.05 % Allowed : 18.05 % Favored : 77.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.39 (0.24), residues: 1262 helix: 1.55 (0.22), residues: 548 sheet: 2.59 (0.32), residues: 250 loop : -0.83 (0.28), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP A 703 HIS 0.010 0.002 HIS B 740 PHE 0.022 0.003 PHE B 528 TYR 0.024 0.003 TYR A 673 ARG 0.009 0.001 ARG A 258 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 121 time to evaluate : 1.236 Fit side-chains REVERT: A 129 GLN cc_start: 0.8244 (OUTLIER) cc_final: 0.7917 (mp10) REVERT: A 426 LEU cc_start: 0.6096 (OUTLIER) cc_final: 0.5505 (tp) REVERT: A 521 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8558 (tt) REVERT: A 691 LYS cc_start: 0.7959 (ttpp) cc_final: 0.7700 (ttpp) REVERT: B 129 GLN cc_start: 0.8241 (OUTLIER) cc_final: 0.7915 (mp10) REVERT: B 426 LEU cc_start: 0.6080 (OUTLIER) cc_final: 0.5499 (tp) REVERT: B 521 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8561 (tt) outliers start: 46 outliers final: 29 residues processed: 152 average time/residue: 1.0300 time to fit residues: 171.7186 Evaluate side-chains 154 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 119 time to evaluate : 1.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 247 THR Chi-restraints excluded: chain B residue 278 VAL Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 41 optimal weight: 4.9990 chunk 111 optimal weight: 1.9990 chunk 24 optimal weight: 9.9990 chunk 72 optimal weight: 0.9980 chunk 30 optimal weight: 0.8980 chunk 123 optimal weight: 2.9990 chunk 102 optimal weight: 1.9990 chunk 57 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 40 optimal weight: 1.9990 chunk 65 optimal weight: 8.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 205 ASN A 571 HIS B 54 ASN B 205 ASN B 571 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8488 moved from start: 0.1161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 10908 Z= 0.229 Angle : 0.629 10.098 14808 Z= 0.315 Chirality : 0.045 0.280 1770 Planarity : 0.005 0.070 1760 Dihedral : 14.075 107.089 2186 Min Nonbonded Distance : 2.314 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 3.17 % Allowed : 19.19 % Favored : 77.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.84 (0.24), residues: 1262 helix: 2.10 (0.22), residues: 544 sheet: 2.69 (0.32), residues: 250 loop : -0.75 (0.29), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 567 HIS 0.005 0.001 HIS B 740 PHE 0.014 0.002 PHE B 528 TYR 0.022 0.002 TYR B 650 ARG 0.003 0.000 ARG B 258 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 125 time to evaluate : 1.179 Fit side-chains REVERT: A 129 GLN cc_start: 0.8249 (OUTLIER) cc_final: 0.7925 (mp10) REVERT: A 160 ASP cc_start: 0.8991 (OUTLIER) cc_final: 0.8740 (m-30) REVERT: A 426 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5449 (tt) REVERT: A 521 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8397 (tp) REVERT: B 129 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7923 (mp10) REVERT: B 160 ASP cc_start: 0.8991 (OUTLIER) cc_final: 0.8740 (m-30) REVERT: B 426 LEU cc_start: 0.6030 (OUTLIER) cc_final: 0.5359 (tt) REVERT: B 521 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8401 (tp) outliers start: 36 outliers final: 23 residues processed: 151 average time/residue: 1.0545 time to fit residues: 173.7579 Evaluate side-chains 148 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 117 time to evaluate : 1.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 160 ASP Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 625 LEU Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 278 VAL Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 119 optimal weight: 7.9990 chunk 13 optimal weight: 4.9990 chunk 70 optimal weight: 4.9990 chunk 90 optimal weight: 3.9990 chunk 104 optimal weight: 2.9990 chunk 69 optimal weight: 0.9990 chunk 123 optimal weight: 0.9980 chunk 77 optimal weight: 5.9990 chunk 75 optimal weight: 3.9990 chunk 56 optimal weight: 4.9990 chunk 76 optimal weight: 10.0000 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 571 HIS B 54 ASN B 571 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8507 moved from start: 0.1196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 10908 Z= 0.325 Angle : 0.705 10.168 14808 Z= 0.353 Chirality : 0.048 0.288 1770 Planarity : 0.005 0.065 1760 Dihedral : 14.094 106.531 2186 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 3.70 % Allowed : 19.19 % Favored : 77.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.66 (0.24), residues: 1262 helix: 1.79 (0.22), residues: 552 sheet: 2.68 (0.32), residues: 250 loop : -0.70 (0.29), residues: 460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A 567 HIS 0.007 0.001 HIS B 740 PHE 0.018 0.002 PHE A 528 TYR 0.021 0.002 TYR A 650 ARG 0.006 0.001 ARG A 258 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 125 time to evaluate : 1.200 Fit side-chains REVERT: A 129 GLN cc_start: 0.8237 (OUTLIER) cc_final: 0.7912 (mp10) REVERT: A 426 LEU cc_start: 0.6197 (OUTLIER) cc_final: 0.5534 (tt) REVERT: A 521 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8425 (tp) REVERT: B 129 GLN cc_start: 0.8235 (OUTLIER) cc_final: 0.7910 (mp10) REVERT: B 426 LEU cc_start: 0.6146 (OUTLIER) cc_final: 0.5505 (tt) REVERT: B 521 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8428 (tp) outliers start: 42 outliers final: 30 residues processed: 155 average time/residue: 1.0008 time to fit residues: 169.8313 Evaluate side-chains 158 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 122 time to evaluate : 1.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 278 VAL Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 611 VAL Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 674 LEU Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 49 optimal weight: 0.8980 chunk 73 optimal weight: 0.9980 chunk 37 optimal weight: 4.9990 chunk 24 optimal weight: 9.9990 chunk 23 optimal weight: 0.7980 chunk 78 optimal weight: 4.9990 chunk 84 optimal weight: 7.9990 chunk 60 optimal weight: 6.9990 chunk 11 optimal weight: 4.9990 chunk 96 optimal weight: 0.7980 chunk 112 optimal weight: 8.9990 overall best weight: 1.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 571 HIS B 54 ASN B 571 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.1213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 10908 Z= 0.239 Angle : 0.634 10.022 14808 Z= 0.317 Chirality : 0.045 0.279 1770 Planarity : 0.005 0.068 1760 Dihedral : 13.763 106.189 2186 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 5.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 3.43 % Allowed : 19.19 % Favored : 77.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.82 (0.24), residues: 1262 helix: 2.08 (0.22), residues: 548 sheet: 2.70 (0.32), residues: 250 loop : -0.78 (0.29), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 567 HIS 0.005 0.001 HIS B 740 PHE 0.015 0.002 PHE A 528 TYR 0.022 0.002 TYR B 650 ARG 0.004 0.000 ARG B 258 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 132 time to evaluate : 0.992 Fit side-chains REVERT: A 129 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7919 (mp10) REVERT: A 160 ASP cc_start: 0.8987 (OUTLIER) cc_final: 0.8743 (m-30) REVERT: A 426 LEU cc_start: 0.6135 (OUTLIER) cc_final: 0.5611 (tt) REVERT: A 521 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8413 (tp) REVERT: B 129 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7918 (mp10) REVERT: B 160 ASP cc_start: 0.8987 (OUTLIER) cc_final: 0.8744 (m-30) REVERT: B 426 LEU cc_start: 0.6129 (OUTLIER) cc_final: 0.5599 (tt) REVERT: B 521 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8416 (tp) outliers start: 39 outliers final: 29 residues processed: 157 average time/residue: 1.1033 time to fit residues: 188.5376 Evaluate side-chains 161 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 124 time to evaluate : 1.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 160 ASP Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 611 VAL Chi-restraints excluded: chain B residue 625 LEU Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 674 LEU Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 118 optimal weight: 1.9990 chunk 107 optimal weight: 3.9990 chunk 114 optimal weight: 4.9990 chunk 69 optimal weight: 2.9990 chunk 50 optimal weight: 9.9990 chunk 90 optimal weight: 1.9990 chunk 35 optimal weight: 2.9990 chunk 103 optimal weight: 5.9990 chunk 108 optimal weight: 0.0070 chunk 75 optimal weight: 5.9990 chunk 121 optimal weight: 0.7980 overall best weight: 1.5604 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 571 HIS B 54 ASN B 571 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8486 moved from start: 0.1238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 10908 Z= 0.229 Angle : 0.635 9.995 14808 Z= 0.318 Chirality : 0.045 0.275 1770 Planarity : 0.005 0.061 1760 Dihedral : 13.471 104.861 2186 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 5.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 3.61 % Allowed : 19.63 % Favored : 76.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.90 (0.24), residues: 1262 helix: 2.16 (0.22), residues: 548 sheet: 2.70 (0.32), residues: 250 loop : -0.76 (0.29), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 567 HIS 0.005 0.001 HIS A 740 PHE 0.014 0.002 PHE A 528 TYR 0.022 0.002 TYR B 650 ARG 0.003 0.000 ARG B 258 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 129 time to evaluate : 1.155 Fit side-chains REVERT: A 129 GLN cc_start: 0.8242 (OUTLIER) cc_final: 0.7918 (mp10) REVERT: A 160 ASP cc_start: 0.8969 (OUTLIER) cc_final: 0.8721 (m-30) REVERT: A 426 LEU cc_start: 0.6155 (OUTLIER) cc_final: 0.5687 (tt) REVERT: A 521 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8441 (tp) REVERT: B 129 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7917 (mp10) REVERT: B 160 ASP cc_start: 0.8968 (OUTLIER) cc_final: 0.8718 (m-30) REVERT: B 426 LEU cc_start: 0.6197 (OUTLIER) cc_final: 0.5700 (tt) REVERT: B 521 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8442 (tp) outliers start: 41 outliers final: 25 residues processed: 156 average time/residue: 1.0685 time to fit residues: 181.6978 Evaluate side-chains 159 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 126 time to evaluate : 1.087 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 160 ASP Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 611 VAL Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 674 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 74 optimal weight: 6.9990 chunk 57 optimal weight: 0.3980 chunk 84 optimal weight: 6.9990 chunk 127 optimal weight: 6.9990 chunk 117 optimal weight: 5.9990 chunk 101 optimal weight: 7.9990 chunk 10 optimal weight: 6.9990 chunk 78 optimal weight: 7.9990 chunk 62 optimal weight: 3.9990 chunk 80 optimal weight: 2.9990 chunk 108 optimal weight: 0.9990 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN A 571 HIS ** A 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 54 ASN B 571 HIS ** B 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.1273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 10908 Z= 0.353 Angle : 0.714 10.064 14808 Z= 0.357 Chirality : 0.049 0.280 1770 Planarity : 0.006 0.069 1760 Dihedral : 13.718 106.253 2186 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 3.52 % Allowed : 19.81 % Favored : 76.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.61 (0.24), residues: 1262 helix: 1.73 (0.22), residues: 556 sheet: 2.67 (0.32), residues: 250 loop : -0.74 (0.30), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP B 567 HIS 0.008 0.002 HIS B 740 PHE 0.019 0.002 PHE A 528 TYR 0.021 0.002 TYR B 673 ARG 0.006 0.001 ARG B 258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2524 Ramachandran restraints generated. 1262 Oldfield, 0 Emsley, 1262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 129 time to evaluate : 1.209 Fit side-chains REVERT: A 129 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7925 (mp10) REVERT: A 160 ASP cc_start: 0.8985 (OUTLIER) cc_final: 0.8740 (m-30) REVERT: A 426 LEU cc_start: 0.6132 (OUTLIER) cc_final: 0.5753 (tt) REVERT: A 521 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8431 (tp) REVERT: B 129 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7925 (mp10) REVERT: B 160 ASP cc_start: 0.8985 (OUTLIER) cc_final: 0.8739 (m-30) REVERT: B 426 LEU cc_start: 0.6185 (OUTLIER) cc_final: 0.5802 (tt) REVERT: B 521 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8434 (tp) outliers start: 40 outliers final: 30 residues processed: 155 average time/residue: 1.0324 time to fit residues: 174.9089 Evaluate side-chains 163 residues out of total 1150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 125 time to evaluate : 1.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 THR Chi-restraints excluded: chain A residue 110 VAL Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 GLN Chi-restraints excluded: chain A residue 160 ASP Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain A residue 229 ILE Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 322 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain A residue 490 THR Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 611 VAL Chi-restraints excluded: chain A residue 628 GLU Chi-restraints excluded: chain A residue 641 MET Chi-restraints excluded: chain A residue 652 THR Chi-restraints excluded: chain A residue 674 LEU Chi-restraints excluded: chain A residue 775 ILE Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 110 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 129 GLN Chi-restraints excluded: chain B residue 160 ASP Chi-restraints excluded: chain B residue 221 GLU Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 278 VAL Chi-restraints excluded: chain B residue 322 MET Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 490 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 611 VAL Chi-restraints excluded: chain B residue 628 GLU Chi-restraints excluded: chain B residue 641 MET Chi-restraints excluded: chain B residue 652 THR Chi-restraints excluded: chain B residue 674 LEU Chi-restraints excluded: chain B residue 775 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 31 optimal weight: 0.6980 chunk 93 optimal weight: 9.9990 chunk 14 optimal weight: 1.9990 chunk 28 optimal weight: 5.9990 chunk 101 optimal weight: 2.9990 chunk 42 optimal weight: 4.9990 chunk 104 optimal weight: 0.8980 chunk 12 optimal weight: 7.9990 chunk 18 optimal weight: 0.9990 chunk 89 optimal weight: 0.9990 chunk 5 optimal weight: 1.9990 overall best weight: 1.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 571 HIS B 54 ASN ** B 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 571 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.133076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.099752 restraints weight = 10914.651| |-----------------------------------------------------------------------------| r_work (start): 0.3201 rms_B_bonded: 1.64 r_work: 0.3068 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.2958 rms_B_bonded: 3.60 restraints_weight: 0.2500 r_work (final): 0.2958 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.1311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 10908 Z= 0.195 Angle : 0.607 9.919 14808 Z= 0.304 Chirality : 0.044 0.272 1770 Planarity : 0.005 0.065 1760 Dihedral : 13.380 104.982 2186 Min Nonbonded Distance : 2.338 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 2.82 % Allowed : 20.60 % Favored : 76.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 1.90 (0.24), residues: 1262 helix: 2.25 (0.22), residues: 548 sheet: 2.54 (0.32), residues: 254 loop : -0.80 (0.30), residues: 460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 567 HIS 0.005 0.001 HIS A 571 PHE 0.012 0.001 PHE A 528 TYR 0.023 0.001 TYR B 650 ARG 0.004 0.000 ARG A 258 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3614.03 seconds wall clock time: 64 minutes 13.94 seconds (3853.94 seconds total)