Starting phenix.real_space_refine on Wed Mar 5 22:45:52 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.map" model { file = "/net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jaf_36126/03_2025/8jaf_36126.cif" } resolution = 3.1 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= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4 5.49 5 S 12 5.16 5 C 2464 2.51 5 N 658 2.21 5 O 724 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 3862 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2253 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2253 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 80} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 292} Chain breaks: 7 Unresolved non-hydrogen bonds: 298 Unresolved non-hydrogen angles: 365 Unresolved non-hydrogen dihedrals: 244 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 8, 'PHE:plan': 1, 'GLU:plan': 13, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 166 Chain: "H" Number of atoms: 832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 832 Classifications: {'peptide': 116} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 112} Chain breaks: 1 Unresolved non-hydrogen bonds: 66 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 55 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 2, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 36 Chain: "L" Number of atoms: 716 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 716 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 33} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 99} Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 113 Unresolved non-hydrogen dihedrals: 76 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 1, 'ARG:plan': 3, 'GLU:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 48 Chain: "V" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 61 Classifications: {'peptide': 7} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'TPO:plan-1': 2} Unresolved non-hydrogen planarities: 2 Time building chain proxies: 4.28, per 1000 atoms: 1.11 Number of scatterers: 3862 At special positions: 0 Unit cell: (68.89, 83.83, 95.45, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 12 16.00 P 4 15.00 O 724 8.00 N 658 7.00 C 2464 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS H 25 " - pdb=" SG CYS H 99 " distance=2.03 Simple disulfide: pdb=" SG CYS L 24 " - pdb=" SG CYS L 89 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.03 Conformation dependent library (CDL) restraints added in 515.1 milliseconds 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1032 Finding SS restraints... Secondary structure from input PDB file: 6 helices and 13 sheets defined 5.6% alpha, 41.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.58 Creating SS restraints... Processing helix chain 'A' and resid 98 through 108 removed outlier: 3.918A pdb=" N ARG A 103 " --> pdb=" O ARG A 99 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU A 104 " --> pdb=" O LEU A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 277 through 282 removed outlier: 4.184A pdb=" N ASN A 281 " --> pdb=" O PHE A 277 " (cutoff:3.500A) Processing helix chain 'H' and resid 31 through 33 No H-bonds generated for 'chain 'H' and resid 31 through 33' Processing helix chain 'H' and resid 57 through 59 No H-bonds generated for 'chain 'H' and resid 57 through 59' Processing helix chain 'H' and resid 90 through 94 Processing helix chain 'H' and resid 105 through 107 No H-bonds generated for 'chain 'H' and resid 105 through 107' Processing sheet with id=AA1, first strand: chain 'A' and resid 7 through 9 Processing sheet with id=AA2, first strand: chain 'A' and resid 19 through 22 removed outlier: 3.694A pdb=" N THR A 19 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL A 40 " --> pdb=" O TYR A 21 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 26 through 28 removed outlier: 5.870A pdb=" N PHE A 27 " --> pdb=" O VAL A 171 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TYR A 144 " --> pdb=" O ILE A 168 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N VAL A 55 " --> pdb=" O ASN A 83 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASN A 83 " --> pdb=" O VAL A 55 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LEU A 57 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N VAL A 81 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N CYS A 59 " --> pdb=" O LEU A 79 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 127 through 129 Processing sheet with id=AA5, first strand: chain 'A' and resid 184 through 188 removed outlier: 3.523A pdb=" N ALA A 201 " --> pdb=" O ALA A 184 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU A 274 " --> pdb=" O ILE A 214 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 207 through 209 removed outlier: 7.270A pdb=" N LEU A 351 " --> pdb=" O VAL A 319 " (cutoff:3.500A) removed outlier: 8.707A pdb=" N VAL A 319 " --> pdb=" O LEU A 351 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ILE A 233 " --> pdb=" O MET A 255 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N MET A 255 " --> pdb=" O ILE A 233 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N VAL A 235 " --> pdb=" O VAL A 253 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 6 through 10 removed outlier: 3.508A pdb=" N LEU H 21 " --> pdb=" O MET H 86 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU H 23 " --> pdb=" O LEU H 84 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 62 through 63 removed outlier: 5.798A pdb=" N TRP H 50 " --> pdb=" O ARG H 41 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N ARG H 41 " --> pdb=" O TRP H 50 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL H 96 " --> pdb=" O GLN H 42 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N CYS H 99 " --> pdb=" O TRP H 113 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TRP H 113 " --> pdb=" O CYS H 99 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ARG H 101 " --> pdb=" O ASP H 111 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 62 through 63 removed outlier: 5.798A pdb=" N TRP H 50 " --> pdb=" O ARG H 41 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N ARG H 41 " --> pdb=" O TRP H 50 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL H 96 " --> pdb=" O GLN H 42 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'L' and resid 6 through 8 removed outlier: 3.548A pdb=" N SER L 8 " --> pdb=" O THR L 23 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR L 23 " --> pdb=" O SER L 8 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 11 through 13 removed outlier: 6.544A pdb=" N VAL L 34 " --> pdb=" O TYR L 50 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N TYR L 50 " --> pdb=" O VAL L 34 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N TRP L 36 " --> pdb=" O LEU L 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 63 through 64 Processing sheet with id=AB4, first strand: chain 'L' and resid 67 through 68 153 hydrogen bonds defined for protein. 396 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.12 Time building geometry restraints manager: 1.21 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: 1224 1.34 - 1.46: 729 1.46 - 1.57: 1964 1.57 - 1.69: 14 1.69 - 1.81: 15 Bond restraints: 3946 Sorted by residual: bond pdb=" OG1 TPO V 307 " pdb=" P TPO V 307 " ideal model delta sigma weight residual 1.717 1.605 0.112 2.00e-02 2.50e+03 3.14e+01 bond pdb=" OG1 TPO V 310 " pdb=" P TPO V 310 " ideal model delta sigma weight residual 1.717 1.609 0.108 2.00e-02 2.50e+03 2.94e+01 bond pdb=" O3P TPO V 310 " pdb=" P TPO V 310 " ideal model delta sigma weight residual 1.528 1.607 -0.079 2.00e-02 2.50e+03 1.55e+01 bond pdb=" O2P TPO V 310 " pdb=" P TPO V 310 " ideal model delta sigma weight residual 1.528 1.606 -0.078 2.00e-02 2.50e+03 1.53e+01 bond pdb=" O2P TPO V 307 " pdb=" P TPO V 307 " ideal model delta sigma weight residual 1.528 1.606 -0.078 2.00e-02 2.50e+03 1.50e+01 ... (remaining 3941 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.40: 5251 2.40 - 4.79: 140 4.79 - 7.19: 17 7.19 - 9.59: 1 9.59 - 11.98: 5 Bond angle restraints: 5414 Sorted by residual: angle pdb=" N HIS A 30 " pdb=" CA HIS A 30 " pdb=" C HIS A 30 " ideal model delta sigma weight residual 112.72 105.48 7.24 1.36e+00 5.41e-01 2.83e+01 angle pdb=" N ARG A 161 " pdb=" CA ARG A 161 " pdb=" C ARG A 161 " ideal model delta sigma weight residual 107.48 119.46 -11.98 2.29e+00 1.91e-01 2.74e+01 angle pdb=" C HIS A 30 " pdb=" CA HIS A 30 " pdb=" CB HIS A 30 " ideal model delta sigma weight residual 111.22 116.16 -4.94 1.23e+00 6.61e-01 1.61e+01 angle pdb=" N ASN A 162 " pdb=" CA ASN A 162 " pdb=" CB ASN A 162 " ideal model delta sigma weight residual 110.49 117.07 -6.58 1.69e+00 3.50e-01 1.51e+01 angle pdb=" OG1 TPO V 310 " pdb=" P TPO V 310 " pdb=" O1P TPO V 310 " ideal model delta sigma weight residual 100.43 111.27 -10.84 3.00e+00 1.11e-01 1.30e+01 ... (remaining 5409 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.34: 2074 13.34 - 26.67: 180 26.67 - 40.01: 49 40.01 - 53.34: 16 53.34 - 66.68: 5 Dihedral angle restraints: 2324 sinusoidal: 731 harmonic: 1593 Sorted by residual: dihedral pdb=" CA THR L 70 " pdb=" C THR L 70 " pdb=" N ASP L 71 " pdb=" CA ASP L 71 " ideal model delta harmonic sigma weight residual 180.00 155.81 24.19 0 5.00e+00 4.00e-02 2.34e+01 dihedral pdb=" CA VAL A 235 " pdb=" C VAL A 235 " pdb=" N ARG A 236 " pdb=" CA ARG A 236 " ideal model delta harmonic sigma weight residual 180.00 -156.62 -23.38 0 5.00e+00 4.00e-02 2.19e+01 dihedral pdb=" CA TYR H 63 " pdb=" C TYR H 63 " pdb=" N ALA H 64 " pdb=" CA ALA H 64 " ideal model delta harmonic sigma weight residual -180.00 -157.08 -22.92 0 5.00e+00 4.00e-02 2.10e+01 ... (remaining 2321 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 388 0.038 - 0.076: 151 0.076 - 0.113: 73 0.113 - 0.151: 25 0.151 - 0.189: 7 Chirality restraints: 644 Sorted by residual: chirality pdb=" CA LEU A 33 " pdb=" N LEU A 33 " pdb=" C LEU A 33 " pdb=" CB LEU A 33 " both_signs ideal model delta sigma weight residual False 2.51 2.70 -0.19 2.00e-01 2.50e+01 8.93e-01 chirality pdb=" CA ARG A 161 " pdb=" N ARG A 161 " pdb=" C ARG A 161 " pdb=" CB ARG A 161 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 7.84e-01 chirality pdb=" CA GLU H 92 " pdb=" N GLU H 92 " pdb=" C GLU H 92 " pdb=" CB GLU H 92 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.42e-01 ... (remaining 641 not shown) Planarity restraints: 694 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN A 181 " -0.068 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PRO A 182 " 0.181 5.00e-02 4.00e+02 pdb=" CA PRO A 182 " -0.056 5.00e-02 4.00e+02 pdb=" CD PRO A 182 " -0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASP A 29 " 0.020 2.00e-02 2.50e+03 4.16e-02 1.73e+01 pdb=" C ASP A 29 " -0.072 2.00e-02 2.50e+03 pdb=" O ASP A 29 " 0.027 2.00e-02 2.50e+03 pdb=" N HIS A 30 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS A 353 " 0.056 5.00e-02 4.00e+02 8.23e-02 1.08e+01 pdb=" N PRO A 354 " -0.142 5.00e-02 4.00e+02 pdb=" CA PRO A 354 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO A 354 " 0.046 5.00e-02 4.00e+02 ... (remaining 691 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 698 2.77 - 3.30: 3763 3.30 - 3.83: 6275 3.83 - 4.37: 7107 4.37 - 4.90: 12697 Nonbonded interactions: 30540 Sorted by model distance: nonbonded pdb=" N ILE A 241 " pdb=" O ALA A 247 " model vdw 2.237 3.120 nonbonded pdb=" N TPO V 307 " pdb=" O1P TPO V 307 " model vdw 2.248 3.120 nonbonded pdb=" O PHE A 277 " pdb=" ND2 ASN A 281 " model vdw 2.277 3.120 nonbonded pdb=" O TYR A 321 " pdb=" O PHE A 349 " model vdw 2.279 3.040 nonbonded pdb=" NE ARG A 7 " pdb=" O2P SEP V 309 " model vdw 2.283 3.120 ... (remaining 30535 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.440 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: 0.210 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 15.970 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5356 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 : 0.008 0.112 3946 Z= 0.507 Angle : 0.972 11.982 5414 Z= 0.525 Chirality : 0.054 0.189 644 Planarity : 0.008 0.104 694 Dihedral : 12.496 66.675 1286 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 17.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.31 % Favored : 92.69 % Rotamer: Outliers : 0.87 % Allowed : 0.87 % Favored : 98.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -2.04 (0.36), residues: 520 helix: -2.57 (1.26), residues: 14 sheet: -0.79 (0.34), residues: 234 loop : -1.79 (0.37), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.004 TRP H 113 HIS 0.007 0.002 HIS A 353 PHE 0.020 0.003 PHE A 27 TYR 0.024 0.003 TYR H 97 ARG 0.007 0.001 ARG H 41 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 39 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 36 time to evaluate : 0.400 Fit side-chains outliers start: 3 outliers final: 2 residues processed: 39 average time/residue: 0.1569 time to fit residues: 8.0433 Evaluate side-chains 34 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 32 time to evaluate : 0.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 107 LYS Chi-restraints excluded: chain H residue 92 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 44 optimal weight: 2.9990 chunk 40 optimal weight: 0.8980 chunk 22 optimal weight: 0.6980 chunk 13 optimal weight: 0.3980 chunk 27 optimal weight: 0.5980 chunk 21 optimal weight: 0.9990 chunk 41 optimal weight: 0.1980 chunk 16 optimal weight: 3.9990 chunk 25 optimal weight: 0.6980 chunk 30 optimal weight: 0.5980 chunk 48 optimal weight: 0.0050 overall best weight: 0.3594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4565 r_free = 0.4565 target = 0.189828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4455 r_free = 0.4455 target = 0.179416 restraints weight = 5583.449| |-----------------------------------------------------------------------------| r_work (start): 0.4453 rms_B_bonded: 1.61 r_work: 0.4396 rms_B_bonded: 1.92 restraints_weight: 0.5000 r_work: 0.4292 rms_B_bonded: 3.53 restraints_weight: 0.2500 r_work (final): 0.4292 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5656 moved from start: 0.1507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 3946 Z= 0.295 Angle : 0.720 6.470 5414 Z= 0.378 Chirality : 0.048 0.154 644 Planarity : 0.006 0.073 694 Dihedral : 7.367 47.652 590 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 2.03 % Allowed : 6.98 % Favored : 90.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.79 (0.37), residues: 520 helix: -1.97 (1.05), residues: 16 sheet: -0.89 (0.34), residues: 228 loop : -1.35 (0.38), residues: 276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP H 113 HIS 0.005 0.001 HIS H 38 PHE 0.014 0.002 PHE A 27 TYR 0.016 0.002 TYR H 63 ARG 0.002 0.000 ARG A 52 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 33 time to evaluate : 0.416 Fit side-chains REVERT: A 127 VAL cc_start: 0.7793 (t) cc_final: 0.7491 (p) outliers start: 7 outliers final: 3 residues processed: 38 average time/residue: 0.1333 time to fit residues: 7.0766 Evaluate side-chains 35 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 32 time to evaluate : 0.428 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain L residue 30 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 17 optimal weight: 0.0060 chunk 2 optimal weight: 1.9990 chunk 27 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 37 optimal weight: 0.2980 chunk 35 optimal weight: 0.8980 chunk 20 optimal weight: 1.9990 chunk 51 optimal weight: 0.5980 chunk 10 optimal weight: 0.0980 chunk 39 optimal weight: 0.2980 chunk 29 optimal weight: 0.9980 overall best weight: 0.2596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4583 r_free = 0.4583 target = 0.191437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4472 r_free = 0.4472 target = 0.181143 restraints weight = 5525.145| |-----------------------------------------------------------------------------| r_work (start): 0.4473 rms_B_bonded: 1.60 r_work: 0.4420 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.4319 rms_B_bonded: 3.40 restraints_weight: 0.2500 r_work (final): 0.4319 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5615 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 3946 Z= 0.232 Angle : 0.631 6.232 5414 Z= 0.328 Chirality : 0.045 0.153 644 Planarity : 0.005 0.056 694 Dihedral : 6.073 47.569 583 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 9.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.77 % Favored : 94.23 % Rotamer: Outliers : 1.16 % Allowed : 11.05 % Favored : 87.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.38), residues: 520 helix: 1.37 (1.52), residues: 10 sheet: -0.77 (0.34), residues: 236 loop : -0.95 (0.40), residues: 274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 113 HIS 0.006 0.001 HIS H 38 PHE 0.010 0.001 PHE L 99 TYR 0.020 0.002 TYR H 57 ARG 0.002 0.000 ARG A 169 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 35 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 31 time to evaluate : 0.378 Fit side-chains REVERT: A 127 VAL cc_start: 0.7775 (t) cc_final: 0.7554 (p) outliers start: 4 outliers final: 4 residues processed: 33 average time/residue: 0.1084 time to fit residues: 5.3032 Evaluate side-chains 33 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 29 time to evaluate : 0.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain L residue 30 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 4 optimal weight: 0.1980 chunk 18 optimal weight: 0.9990 chunk 36 optimal weight: 0.0270 chunk 45 optimal weight: 0.7980 chunk 22 optimal weight: 1.9990 chunk 42 optimal weight: 0.2980 chunk 26 optimal weight: 0.9990 chunk 16 optimal weight: 2.9990 chunk 7 optimal weight: 0.5980 chunk 15 optimal weight: 0.0870 chunk 38 optimal weight: 0.9980 overall best weight: 0.2416 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4588 r_free = 0.4588 target = 0.191913 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4473 r_free = 0.4473 target = 0.180928 restraints weight = 5519.080| |-----------------------------------------------------------------------------| r_work (start): 0.4472 rms_B_bonded: 1.73 r_work: 0.4414 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.4308 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.4308 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5634 moved from start: 0.2405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 3946 Z= 0.213 Angle : 0.605 6.423 5414 Z= 0.316 Chirality : 0.045 0.162 644 Planarity : 0.005 0.041 694 Dihedral : 5.769 45.806 583 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 2.62 % Allowed : 11.05 % Favored : 86.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.19 (0.38), residues: 520 helix: 1.98 (1.66), residues: 10 sheet: -0.68 (0.34), residues: 230 loop : -0.90 (0.39), residues: 280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 113 HIS 0.005 0.001 HIS H 38 PHE 0.008 0.001 PHE L 99 TYR 0.018 0.002 TYR H 57 ARG 0.001 0.000 ARG H 70 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 32 time to evaluate : 0.403 Fit side-chains REVERT: A 127 VAL cc_start: 0.7804 (t) cc_final: 0.7592 (p) outliers start: 9 outliers final: 3 residues processed: 37 average time/residue: 0.1174 time to fit residues: 6.1806 Evaluate side-chains 35 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 32 time to evaluate : 0.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain L residue 30 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 5 optimal weight: 0.9980 chunk 0 optimal weight: 0.9990 chunk 2 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 chunk 49 optimal weight: 1.9990 chunk 10 optimal weight: 0.8980 chunk 6 optimal weight: 0.3980 chunk 31 optimal weight: 0.9990 chunk 39 optimal weight: 0.9980 chunk 18 optimal weight: 0.9990 chunk 7 optimal weight: 0.5980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 219 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4537 r_free = 0.4537 target = 0.188414 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4416 r_free = 0.4416 target = 0.177225 restraints weight = 5493.480| |-----------------------------------------------------------------------------| r_work (start): 0.4419 rms_B_bonded: 1.75 r_work: 0.4345 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.4225 rms_B_bonded: 3.89 restraints_weight: 0.2500 r_work (final): 0.4225 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5856 moved from start: 0.2524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.056 3946 Z= 0.490 Angle : 0.784 7.991 5414 Z= 0.405 Chirality : 0.051 0.156 644 Planarity : 0.007 0.052 694 Dihedral : 6.684 42.149 583 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 16.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.73 % Favored : 93.27 % Rotamer: Outliers : 3.49 % Allowed : 15.12 % Favored : 81.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.76 (0.37), residues: 520 helix: -1.68 (1.11), residues: 16 sheet: -0.80 (0.35), residues: 223 loop : -1.41 (0.37), residues: 281 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP L 36 HIS 0.012 0.002 HIS A 219 PHE 0.013 0.003 PHE H 105 TYR 0.019 0.003 TYR H 97 ARG 0.004 0.001 ARG A 52 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 36 time to evaluate : 0.362 Fit side-chains REVERT: L 71 ASP cc_start: 0.5496 (OUTLIER) cc_final: 0.4565 (t70) outliers start: 12 outliers final: 7 residues processed: 46 average time/residue: 0.1290 time to fit residues: 7.9201 Evaluate side-chains 43 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 35 time to evaluate : 0.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 71 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 8 optimal weight: 0.5980 chunk 10 optimal weight: 0.6980 chunk 46 optimal weight: 0.0870 chunk 13 optimal weight: 0.6980 chunk 39 optimal weight: 0.6980 chunk 36 optimal weight: 0.0980 chunk 38 optimal weight: 0.8980 chunk 14 optimal weight: 0.7980 chunk 28 optimal weight: 0.6980 chunk 3 optimal weight: 0.2980 chunk 31 optimal weight: 0.3980 overall best weight: 0.2958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 104 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4584 r_free = 0.4584 target = 0.192622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4466 r_free = 0.4466 target = 0.181602 restraints weight = 5353.094| |-----------------------------------------------------------------------------| r_work (start): 0.4450 rms_B_bonded: 1.73 r_work: 0.4388 rms_B_bonded: 2.00 restraints_weight: 0.5000 r_work: 0.4279 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.4279 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5708 moved from start: 0.2769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 3946 Z= 0.247 Angle : 0.659 7.599 5414 Z= 0.336 Chirality : 0.046 0.197 644 Planarity : 0.006 0.059 694 Dihedral : 6.041 43.190 583 Min Nonbonded Distance : 2.382 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 2.03 % Allowed : 17.44 % Favored : 80.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.57 (0.37), residues: 520 helix: 0.55 (1.59), residues: 10 sheet: -0.82 (0.35), residues: 223 loop : -1.25 (0.38), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP H 106 HIS 0.006 0.001 HIS A 219 PHE 0.009 0.001 PHE L 99 TYR 0.015 0.002 TYR H 57 ARG 0.003 0.000 ARG A 76 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 37 time to evaluate : 0.386 Fit side-chains outliers start: 7 outliers final: 6 residues processed: 41 average time/residue: 0.1286 time to fit residues: 7.2411 Evaluate side-chains 41 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 35 time to evaluate : 0.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain L residue 30 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 7 optimal weight: 0.9990 chunk 48 optimal weight: 0.8980 chunk 41 optimal weight: 0.6980 chunk 5 optimal weight: 0.6980 chunk 29 optimal weight: 0.9990 chunk 35 optimal weight: 0.1980 chunk 40 optimal weight: 0.9990 chunk 11 optimal weight: 0.9980 chunk 49 optimal weight: 0.7980 chunk 32 optimal weight: 1.9990 chunk 17 optimal weight: 1.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4539 r_free = 0.4539 target = 0.188643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4417 r_free = 0.4417 target = 0.177292 restraints weight = 5334.206| |-----------------------------------------------------------------------------| r_work (start): 0.4421 rms_B_bonded: 1.76 r_work: 0.4346 rms_B_bonded: 2.12 restraints_weight: 0.5000 r_work: 0.4220 rms_B_bonded: 3.95 restraints_weight: 0.2500 r_work (final): 0.4220 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5871 moved from start: 0.2901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.049 3946 Z= 0.437 Angle : 0.766 7.790 5414 Z= 0.392 Chirality : 0.049 0.152 644 Planarity : 0.006 0.059 694 Dihedral : 6.600 39.689 583 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 15.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.50 % Favored : 92.50 % Rotamer: Outliers : 3.20 % Allowed : 16.57 % Favored : 80.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.87 (0.37), residues: 520 helix: 0.00 (1.57), residues: 10 sheet: -1.01 (0.35), residues: 223 loop : -1.45 (0.37), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP H 106 HIS 0.005 0.002 HIS A 353 PHE 0.012 0.002 PHE H 30 TYR 0.016 0.003 TYR H 63 ARG 0.004 0.001 ARG A 52 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 34 time to evaluate : 0.413 Fit side-chains outliers start: 11 outliers final: 9 residues processed: 43 average time/residue: 0.1155 time to fit residues: 7.0089 Evaluate side-chains 42 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 33 time to evaluate : 0.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 34 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 39 optimal weight: 0.9990 chunk 32 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 12 optimal weight: 0.5980 chunk 23 optimal weight: 0.9990 chunk 33 optimal weight: 0.1980 chunk 27 optimal weight: 0.5980 chunk 46 optimal weight: 0.5980 chunk 36 optimal weight: 0.2980 chunk 40 optimal weight: 0.0980 chunk 48 optimal weight: 0.3980 overall best weight: 0.3180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 104 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4578 r_free = 0.4578 target = 0.192232 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4459 r_free = 0.4459 target = 0.181147 restraints weight = 5360.268| |-----------------------------------------------------------------------------| r_work (start): 0.4463 rms_B_bonded: 1.73 r_work: 0.4390 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.4270 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.4270 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5773 moved from start: 0.3052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 3946 Z= 0.259 Angle : 0.659 7.246 5414 Z= 0.339 Chirality : 0.046 0.163 644 Planarity : 0.006 0.057 694 Dihedral : 6.094 43.435 583 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 4.07 % Allowed : 16.86 % Favored : 79.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.74 (0.37), residues: 520 helix: 0.11 (1.62), residues: 10 sheet: -0.95 (0.35), residues: 222 loop : -1.32 (0.37), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 106 HIS 0.006 0.001 HIS A 219 PHE 0.010 0.001 PHE H 30 TYR 0.010 0.002 TYR L 87 ARG 0.003 0.000 ARG H 70 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 33 time to evaluate : 0.415 Fit side-chains REVERT: L 71 ASP cc_start: 0.4947 (OUTLIER) cc_final: 0.3759 (t70) outliers start: 14 outliers final: 9 residues processed: 43 average time/residue: 0.1227 time to fit residues: 7.3668 Evaluate side-chains 42 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 32 time to evaluate : 0.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 71 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 8 optimal weight: 0.5980 chunk 50 optimal weight: 0.4980 chunk 9 optimal weight: 0.4980 chunk 26 optimal weight: 0.9980 chunk 16 optimal weight: 0.0970 chunk 0 optimal weight: 0.9990 chunk 31 optimal weight: 0.0980 chunk 4 optimal weight: 0.3980 chunk 12 optimal weight: 0.7980 chunk 41 optimal weight: 0.9990 chunk 14 optimal weight: 0.9980 overall best weight: 0.3178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 104 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4582 r_free = 0.4582 target = 0.192535 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4463 r_free = 0.4463 target = 0.181540 restraints weight = 5366.955| |-----------------------------------------------------------------------------| r_work (start): 0.4467 rms_B_bonded: 1.73 r_work: 0.4393 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.4275 rms_B_bonded: 3.89 restraints_weight: 0.2500 r_work (final): 0.4275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5761 moved from start: 0.3192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 3946 Z= 0.255 Angle : 0.660 8.433 5414 Z= 0.335 Chirality : 0.045 0.151 644 Planarity : 0.006 0.058 694 Dihedral : 5.956 44.325 583 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 11.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.92 % Favored : 93.08 % Rotamer: Outliers : 3.20 % Allowed : 17.73 % Favored : 79.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.67 (0.37), residues: 520 helix: 0.12 (1.68), residues: 10 sheet: -0.88 (0.35), residues: 222 loop : -1.31 (0.37), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP H 106 HIS 0.009 0.001 HIS A 219 PHE 0.009 0.001 PHE H 30 TYR 0.012 0.002 TYR H 57 ARG 0.002 0.000 ARG A 52 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 32 time to evaluate : 0.419 Fit side-chains revert: symmetry clash REVERT: L 71 ASP cc_start: 0.4884 (OUTLIER) cc_final: 0.3720 (t70) outliers start: 11 outliers final: 9 residues processed: 41 average time/residue: 0.1090 time to fit residues: 6.4858 Evaluate side-chains 42 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 32 time to evaluate : 0.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 71 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 7 optimal weight: 0.4980 chunk 17 optimal weight: 1.9990 chunk 37 optimal weight: 0.9980 chunk 11 optimal weight: 0.9980 chunk 44 optimal weight: 2.9990 chunk 51 optimal weight: 0.4980 chunk 14 optimal weight: 0.7980 chunk 2 optimal weight: 1.9990 chunk 28 optimal weight: 0.5980 chunk 36 optimal weight: 0.6980 chunk 20 optimal weight: 1.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4542 r_free = 0.4542 target = 0.188828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4422 r_free = 0.4422 target = 0.177610 restraints weight = 5331.559| |-----------------------------------------------------------------------------| r_work (start): 0.4425 rms_B_bonded: 1.75 r_work: 0.4350 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.4223 rms_B_bonded: 3.96 restraints_weight: 0.2500 r_work (final): 0.4223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5869 moved from start: 0.3208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 3946 Z= 0.414 Angle : 0.759 7.675 5414 Z= 0.390 Chirality : 0.050 0.194 644 Planarity : 0.007 0.059 694 Dihedral : 6.535 41.046 583 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 15.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.50 % Favored : 92.50 % Rotamer: Outliers : 3.49 % Allowed : 16.57 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.97 (0.36), residues: 520 helix: -0.30 (1.60), residues: 10 sheet: -1.07 (0.34), residues: 223 loop : -1.50 (0.36), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP L 36 HIS 0.008 0.002 HIS A 219 PHE 0.014 0.002 PHE H 30 TYR 0.016 0.003 TYR H 63 ARG 0.004 0.001 ARG A 52 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1040 Ramachandran restraints generated. 520 Oldfield, 0 Emsley, 520 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 32 time to evaluate : 0.445 Fit side-chains revert: symmetry clash REVERT: L 71 ASP cc_start: 0.4844 (OUTLIER) cc_final: 0.3614 (t70) outliers start: 12 outliers final: 10 residues processed: 41 average time/residue: 0.1108 time to fit residues: 6.6125 Evaluate side-chains 43 residues out of total 475 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 32 time to evaluate : 0.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 214 ILE Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 92 GLU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 30 VAL Chi-restraints excluded: chain L residue 34 VAL Chi-restraints excluded: chain L residue 71 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 44 optimal weight: 1.9990 chunk 45 optimal weight: 0.6980 chunk 41 optimal weight: 0.5980 chunk 26 optimal weight: 0.9980 chunk 16 optimal weight: 0.0070 chunk 29 optimal weight: 0.8980 chunk 33 optimal weight: 0.0020 chunk 1 optimal weight: 0.0980 chunk 43 optimal weight: 0.9980 chunk 47 optimal weight: 0.0980 chunk 25 optimal weight: 0.4980 overall best weight: 0.1406 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 HIS H 104 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4585 r_free = 0.4585 target = 0.191399 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.4481 r_free = 0.4481 target = 0.181905 restraints weight = 5387.850| |-----------------------------------------------------------------------------| r_work (start): 0.4481 rms_B_bonded: 1.45 r_work: 0.4430 rms_B_bonded: 1.69 restraints_weight: 0.5000 r_work: 0.4332 rms_B_bonded: 3.17 restraints_weight: 0.2500 r_work (final): 0.4332 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5602 moved from start: 0.3460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 3946 Z= 0.189 Angle : 0.638 10.290 5414 Z= 0.322 Chirality : 0.045 0.169 644 Planarity : 0.006 0.057 694 Dihedral : 5.813 48.141 583 Min Nonbonded Distance : 2.360 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 2.33 % Allowed : 17.73 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 8.57 % Cis-general : 0.20 % 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: -1.68 (0.37), residues: 520 helix: 0.11 (1.71), residues: 10 sheet: -0.96 (0.34), residues: 226 loop : -1.24 (0.37), residues: 284 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP H 113 HIS 0.011 0.002 HIS A 219 PHE 0.010 0.001 PHE L 99 TYR 0.013 0.001 TYR H 57 ARG 0.003 0.000 ARG H 70 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2679.42 seconds wall clock time: 46 minutes 37.00 seconds (2797.00 seconds total)