Starting phenix.real_space_refine on Fri Aug 22 14:07:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.96 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ws8_37801/08_2025/8ws8_37801.map" } resolution = 2.96 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.014 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 74 5.49 5 S 3 5.16 5 C 2211 2.51 5 N 706 2.21 5 O 898 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.00s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 3892 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2348 Number of conformers: 1 Conformer: "" Number of residues, atoms: 298, 2348 Classifications: {'peptide': 298} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 1} Link IDs: {'PTRANS': 29, 'TRANS': 268} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 562 Classifications: {'DNA': 27} Link IDs: {'rna3p': 26} Chain: "B" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 843 Classifications: {'RNA': 40} Modifications used: {'rna2p_pyr': 6, 'rna3p_pur': 16, 'rna3p_pyr': 18} Link IDs: {'rna2p': 6, 'rna3p': 33} Chain: "D" Number of atoms: 139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 139 Classifications: {'DNA': 7} Link IDs: {'rna3p': 6} Time building chain proxies: 1.43, per 1000 atoms: 0.37 Number of scatterers: 3892 At special positions: 0 Unit cell: (68.64, 89.76, 106.26, 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 3 16.00 P 74 15.00 O 898 8.00 N 706 7.00 C 2211 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.47 Conformation dependent library (CDL) restraints added in 97.3 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 542 Finding SS restraints... Secondary structure from input PDB file: 9 helices and 1 sheets defined 35.6% alpha, 6.4% beta 13 base pairs and 37 stacking pairs defined. Time for finding SS restraints: 0.61 Creating SS restraints... Processing helix chain 'A' and resid 75 through 90 removed outlier: 3.885A pdb=" N GLY A 90 " --> pdb=" O GLU A 86 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 99 Processing helix chain 'A' and resid 105 through 117 removed outlier: 3.780A pdb=" N PHE A 113 " --> pdb=" O LEU A 109 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA A 114 " --> pdb=" O ASP A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 131 removed outlier: 3.701A pdb=" N LEU A 131 " --> pdb=" O GLN A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 133 through 169 removed outlier: 3.689A pdb=" N ILE A 144 " --> pdb=" O TYR A 140 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ARG A 150 " --> pdb=" O LYS A 146 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ASN A 151 " --> pdb=" O VAL A 147 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU A 152 " --> pdb=" O GLU A 148 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LYS A 153 " --> pdb=" O THR A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 247 through 251 Processing helix chain 'A' and resid 281 through 288 Processing helix chain 'A' and resid 310 through 317 removed outlier: 3.569A pdb=" N TYR A 317 " --> pdb=" O LEU A 313 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 332 Processing sheet with id=AA1, first strand: chain 'A' and resid 198 through 199 removed outlier: 3.759A pdb=" N ILE A 347 " --> pdb=" O ASP A 342 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ASN A 64 " --> pdb=" O ASP A 308 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N VAL A 306 " --> pdb=" O LEU A 66 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE A 296 " --> pdb=" O MET A 307 " (cutoff:3.500A) 75 hydrogen bonds defined for protein. 210 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 34 hydrogen bonds 64 hydrogen bond angles 0 basepair planarities 13 basepair parallelities 37 stacking parallelities Total time for adding SS restraints: 0.71 Time building geometry restraints manager: 0.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 516 1.32 - 1.44: 1486 1.44 - 1.57: 1985 1.57 - 1.69: 145 1.69 - 1.81: 4 Bond restraints: 4136 Sorted by residual: bond pdb=" CA LYS A 273 " pdb=" C LYS A 273 " ideal model delta sigma weight residual 1.519 1.560 -0.041 1.16e-02 7.43e+03 1.23e+01 bond pdb=" C THR A 125 " pdb=" O THR A 125 " ideal model delta sigma weight residual 1.235 1.201 0.034 1.20e-02 6.94e+03 8.10e+00 bond pdb=" C ASP A 303 " pdb=" O ASP A 303 " ideal model delta sigma weight residual 1.234 1.205 0.029 1.22e-02 6.72e+03 5.74e+00 bond pdb=" C LYS A 273 " pdb=" N PRO A 274 " ideal model delta sigma weight residual 1.334 1.368 -0.034 1.51e-02 4.39e+03 4.95e+00 bond pdb=" CA LEU A 91 " pdb=" C LEU A 91 " ideal model delta sigma weight residual 1.523 1.498 0.025 1.19e-02 7.06e+03 4.48e+00 ... (remaining 4131 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.89: 5753 1.89 - 3.79: 166 3.79 - 5.68: 17 5.68 - 7.57: 3 7.57 - 9.46: 1 Bond angle restraints: 5940 Sorted by residual: angle pdb=" N ARG A 96 " pdb=" CA ARG A 96 " pdb=" C ARG A 96 " ideal model delta sigma weight residual 111.14 107.23 3.91 1.08e+00 8.57e-01 1.31e+01 angle pdb=" N ILE A 297 " pdb=" CA ILE A 297 " pdb=" C ILE A 297 " ideal model delta sigma weight residual 108.11 113.07 -4.96 1.40e+00 5.10e-01 1.25e+01 angle pdb=" N ASP A 303 " pdb=" CA ASP A 303 " pdb=" C ASP A 303 " ideal model delta sigma weight residual 109.95 104.51 5.44 1.59e+00 3.96e-01 1.17e+01 angle pdb=" N SER A 73 " pdb=" CA SER A 73 " pdb=" C SER A 73 " ideal model delta sigma weight residual 110.80 104.27 6.53 2.13e+00 2.20e-01 9.39e+00 angle pdb=" N ILE A 144 " pdb=" CA ILE A 144 " pdb=" C ILE A 144 " ideal model delta sigma weight residual 110.62 107.54 3.08 1.02e+00 9.61e-01 9.12e+00 ... (remaining 5935 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.92: 2208 34.92 - 69.84: 251 69.84 - 104.76: 16 104.76 - 139.68: 0 139.68 - 174.60: 2 Dihedral angle restraints: 2477 sinusoidal: 1628 harmonic: 849 Sorted by residual: dihedral pdb=" O4' U B 10 " pdb=" C1' U B 10 " pdb=" N1 U B 10 " pdb=" C2 U B 10 " ideal model delta sinusoidal sigma weight residual 200.00 38.61 161.39 1 1.50e+01 4.44e-03 8.31e+01 dihedral pdb=" O4' U B -9 " pdb=" C1' U B -9 " pdb=" N1 U B -9 " pdb=" C2 U B -9 " ideal model delta sinusoidal sigma weight residual 232.00 57.40 174.60 1 1.70e+01 3.46e-03 6.63e+01 dihedral pdb=" O4' A B 18 " pdb=" C1' A B 18 " pdb=" N9 A B 18 " pdb=" C4 A B 18 " ideal model delta sinusoidal sigma weight residual 70.00 3.04 66.96 1 2.00e+01 2.50e-03 1.46e+01 ... (remaining 2474 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 536 0.043 - 0.086: 93 0.086 - 0.129: 38 0.129 - 0.172: 13 0.172 - 0.215: 3 Chirality restraints: 683 Sorted by residual: chirality pdb=" CA ILE A 294 " pdb=" N ILE A 294 " pdb=" C ILE A 294 " pdb=" CB ILE A 294 " both_signs ideal model delta sigma weight residual False 2.43 2.65 -0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" CA ASP A 303 " pdb=" N ASP A 303 " pdb=" C ASP A 303 " pdb=" CB ASP A 303 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.17 2.00e-01 2.50e+01 7.62e-01 chirality pdb=" CA ILE A 144 " pdb=" N ILE A 144 " pdb=" C ILE A 144 " pdb=" CB ILE A 144 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.17 2.00e-01 2.50e+01 7.62e-01 ... (remaining 680 not shown) Planarity restraints: 500 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL A 118 " 0.050 5.00e-02 4.00e+02 7.62e-02 9.29e+00 pdb=" N PRO A 119 " -0.132 5.00e-02 4.00e+02 pdb=" CA PRO A 119 " 0.040 5.00e-02 4.00e+02 pdb=" CD PRO A 119 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE A 294 " 0.030 5.00e-02 4.00e+02 4.50e-02 3.23e+00 pdb=" N PRO A 295 " -0.078 5.00e-02 4.00e+02 pdb=" CA PRO A 295 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 295 " 0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP A 75 " 0.029 5.00e-02 4.00e+02 4.46e-02 3.18e+00 pdb=" N PRO A 76 " -0.077 5.00e-02 4.00e+02 pdb=" CA PRO A 76 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 76 " 0.025 5.00e-02 4.00e+02 ... (remaining 497 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 884 2.78 - 3.31: 3342 3.31 - 3.84: 7116 3.84 - 4.37: 8363 4.37 - 4.90: 12372 Nonbonded interactions: 32077 Sorted by model distance: nonbonded pdb=" N2 DG C 5 " pdb=" O2 DC D -5 " model vdw 2.253 3.120 nonbonded pdb=" NH1 ARG A 260 " pdb=" O6 G B -16 " model vdw 2.297 3.120 nonbonded pdb=" O2' U B -10 " pdb=" O2 U B -9 " model vdw 2.342 3.040 nonbonded pdb=" NH2 ARG A 260 " pdb=" OP2 U B -17 " model vdw 2.352 3.120 nonbonded pdb=" N1 DG C -12 " pdb=" O6 G B 11 " model vdw 2.357 3.120 ... (remaining 32072 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: 4.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.120 Check model and map are aligned: 0.020 Set scattering table: 0.010 Process input model: 7.350 Find NCS groups from input model: 0.020 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:7.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6403 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 4136 Z= 0.234 Angle : 0.703 9.464 5940 Z= 0.397 Chirality : 0.044 0.215 683 Planarity : 0.007 0.076 500 Dihedral : 22.749 174.597 1935 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.09 % Favored : 92.91 % Rotamer: Outliers : 0.81 % Allowed : 2.43 % Favored : 96.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.94 (0.51), residues: 296 helix: -0.09 (0.53), residues: 104 sheet: -1.65 (1.04), residues: 26 loop : -0.74 (0.51), residues: 166 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 319 TYR 0.013 0.002 TYR A 317 PHE 0.013 0.001 PHE A 137 TRP 0.017 0.002 TRP A 318 HIS 0.001 0.000 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00410 ( 4136) covalent geometry : angle 0.70318 ( 5940) hydrogen bonds : bond 0.12271 ( 109) hydrogen bonds : angle 6.22272 ( 274) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 45 time to evaluate : 0.113 Fit side-chains REVERT: A 138 ASN cc_start: 0.7704 (m110) cc_final: 0.7462 (m110) REVERT: A 153 LYS cc_start: 0.6840 (mppt) cc_final: 0.6581 (mptt) REVERT: A 314 ARG cc_start: 0.6120 (ttt-90) cc_final: 0.5339 (ttt-90) outliers start: 2 outliers final: 0 residues processed: 47 average time/residue: 0.8205 time to fit residues: 39.4378 Evaluate side-chains 39 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 39 time to evaluate : 0.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 24 optimal weight: 0.7980 chunk 26 optimal weight: 0.4980 chunk 2 optimal weight: 0.0980 chunk 16 optimal weight: 0.0470 chunk 32 optimal weight: 0.9990 chunk 31 optimal weight: 0.9990 chunk 25 optimal weight: 0.0970 chunk 19 optimal weight: 0.9980 chunk 30 optimal weight: 0.9990 chunk 22 optimal weight: 0.0980 chunk 13 optimal weight: 0.0980 overall best weight: 0.0876 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 203 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 = 0.4309 r_free = 0.4309 target = 0.187805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.157365 restraints weight = 5354.658| |-----------------------------------------------------------------------------| r_work (start): 0.3935 rms_B_bonded: 1.34 r_work: 0.3831 rms_B_bonded: 2.23 restraints_weight: 0.5000 r_work: 0.3707 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.3707 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6717 moved from start: 0.1170 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 4136 Z= 0.121 Angle : 0.549 8.430 5940 Z= 0.292 Chirality : 0.037 0.193 683 Planarity : 0.005 0.041 500 Dihedral : 24.919 174.019 1341 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % Rotamer: Outliers : 2.02 % Allowed : 10.93 % Favored : 87.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.47 (0.51), residues: 296 helix: 0.35 (0.53), residues: 105 sheet: -0.86 (1.07), residues: 26 loop : -0.59 (0.52), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 314 TYR 0.007 0.001 TYR A 317 PHE 0.006 0.001 PHE A 350 TRP 0.015 0.001 TRP A 318 HIS 0.001 0.000 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00264 ( 4136) covalent geometry : angle 0.54881 ( 5940) hydrogen bonds : bond 0.04023 ( 109) hydrogen bonds : angle 4.21206 ( 274) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 35 time to evaluate : 0.115 Fit side-chains revert: symmetry clash REVERT: A 97 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7353 (mp0) REVERT: A 138 ASN cc_start: 0.7925 (m110) cc_final: 0.7514 (m110) REVERT: A 314 ARG cc_start: 0.6141 (ttt-90) cc_final: 0.5156 (ttt-90) REVERT: A 334 PHE cc_start: 0.7208 (m-80) cc_final: 0.6978 (m-80) outliers start: 5 outliers final: 3 residues processed: 37 average time/residue: 0.8099 time to fit residues: 30.7120 Evaluate side-chains 38 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 34 time to evaluate : 0.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 97 GLU Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 336 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 21 optimal weight: 0.9990 chunk 0 optimal weight: 1.9990 chunk 9 optimal weight: 0.9980 chunk 5 optimal weight: 0.6980 chunk 28 optimal weight: 0.5980 chunk 12 optimal weight: 0.1980 chunk 15 optimal weight: 0.4980 chunk 23 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 16 optimal weight: 1.9990 chunk 34 optimal weight: 3.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.182235 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.150878 restraints weight = 5146.430| |-----------------------------------------------------------------------------| r_work (start): 0.3849 rms_B_bonded: 1.27 r_work: 0.3746 rms_B_bonded: 2.16 restraints_weight: 0.5000 r_work: 0.3621 rms_B_bonded: 3.73 restraints_weight: 0.2500 r_work (final): 0.3621 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6837 moved from start: 0.1144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 4136 Z= 0.218 Angle : 0.637 11.874 5940 Z= 0.328 Chirality : 0.040 0.147 683 Planarity : 0.006 0.040 500 Dihedral : 25.074 177.187 1341 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.76 % Favored : 93.24 % Rotamer: Outliers : 1.62 % Allowed : 13.36 % Favored : 85.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.59 (0.51), residues: 296 helix: 0.32 (0.53), residues: 104 sheet: -1.04 (1.12), residues: 26 loop : -0.69 (0.51), residues: 166 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG A 115 TYR 0.014 0.002 TYR A 140 PHE 0.015 0.002 PHE A 137 TRP 0.010 0.002 TRP A 318 HIS 0.001 0.000 HIS A 121 Details of bonding type rmsd covalent geometry : bond 0.00472 ( 4136) covalent geometry : angle 0.63728 ( 5940) hydrogen bonds : bond 0.05362 ( 109) hydrogen bonds : angle 4.46831 ( 274) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 39 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 35 time to evaluate : 0.124 Fit side-chains REVERT: A 138 ASN cc_start: 0.7977 (m110) cc_final: 0.7516 (m110) REVERT: A 153 LYS cc_start: 0.7158 (mppt) cc_final: 0.6770 (mptt) REVERT: A 314 ARG cc_start: 0.6474 (ttt-90) cc_final: 0.5057 (ttt-90) outliers start: 4 outliers final: 3 residues processed: 37 average time/residue: 0.7981 time to fit residues: 30.2579 Evaluate side-chains 38 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 35 time to evaluate : 0.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 302 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 23 optimal weight: 0.9990 chunk 13 optimal weight: 1.9990 chunk 15 optimal weight: 0.4980 chunk 12 optimal weight: 0.5980 chunk 20 optimal weight: 0.3980 chunk 1 optimal weight: 0.1980 chunk 6 optimal weight: 0.0670 chunk 3 optimal weight: 0.2980 chunk 5 optimal weight: 0.6980 chunk 14 optimal weight: 0.5980 chunk 22 optimal weight: 2.9990 overall best weight: 0.2918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4263 r_free = 0.4263 target = 0.183798 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3891 r_free = 0.3891 target = 0.152915 restraints weight = 5150.516| |-----------------------------------------------------------------------------| r_work (start): 0.3877 rms_B_bonded: 1.26 r_work: 0.3774 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.3651 rms_B_bonded: 3.70 restraints_weight: 0.2500 r_work (final): 0.3651 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.1257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 4136 Z= 0.150 Angle : 0.568 9.445 5940 Z= 0.299 Chirality : 0.037 0.188 683 Planarity : 0.005 0.036 500 Dihedral : 24.907 175.489 1341 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 2.02 % Allowed : 17.41 % Favored : 80.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.47 (0.52), residues: 296 helix: 0.36 (0.53), residues: 106 sheet: -0.92 (1.14), residues: 26 loop : -0.60 (0.52), residues: 164 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 96 TYR 0.014 0.001 TYR A 140 PHE 0.009 0.001 PHE A 137 TRP 0.012 0.001 TRP A 318 HIS 0.001 0.000 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00325 ( 4136) covalent geometry : angle 0.56829 ( 5940) hydrogen bonds : bond 0.04466 ( 109) hydrogen bonds : angle 4.12688 ( 274) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 35 time to evaluate : 0.097 Fit side-chains REVERT: A 138 ASN cc_start: 0.7969 (m110) cc_final: 0.7484 (m110) REVERT: A 153 LYS cc_start: 0.7171 (mppt) cc_final: 0.6748 (mptt) REVERT: A 314 ARG cc_start: 0.6406 (ttt-90) cc_final: 0.4777 (ttt-90) outliers start: 5 outliers final: 4 residues processed: 38 average time/residue: 0.7424 time to fit residues: 28.9441 Evaluate side-chains 40 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 36 time to evaluate : 0.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 302 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 6 optimal weight: 0.6980 chunk 34 optimal weight: 3.9990 chunk 3 optimal weight: 0.4980 chunk 2 optimal weight: 0.6980 chunk 27 optimal weight: 0.9980 chunk 26 optimal weight: 0.6980 chunk 30 optimal weight: 0.9990 chunk 13 optimal weight: 0.9990 chunk 1 optimal weight: 0.0670 chunk 20 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4237 r_free = 0.4237 target = 0.181506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.150346 restraints weight = 5190.758| |-----------------------------------------------------------------------------| r_work (start): 0.3837 rms_B_bonded: 1.25 r_work: 0.3736 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.3613 rms_B_bonded: 3.69 restraints_weight: 0.2500 r_work (final): 0.3613 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6836 moved from start: 0.1397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 4136 Z= 0.201 Angle : 0.618 11.195 5940 Z= 0.319 Chirality : 0.039 0.141 683 Planarity : 0.006 0.046 500 Dihedral : 25.023 177.276 1341 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.76 % Favored : 93.24 % Rotamer: Outliers : 4.86 % Allowed : 16.60 % Favored : 78.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.56 (0.51), residues: 296 helix: 0.30 (0.53), residues: 106 sheet: -1.17 (1.12), residues: 26 loop : -0.62 (0.52), residues: 164 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 115 TYR 0.010 0.002 TYR A 140 PHE 0.012 0.002 PHE A 137 TRP 0.011 0.002 TRP A 318 HIS 0.001 0.000 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00436 ( 4136) covalent geometry : angle 0.61828 ( 5940) hydrogen bonds : bond 0.05199 ( 109) hydrogen bonds : angle 4.35937 ( 274) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 36 time to evaluate : 0.088 Fit side-chains REVERT: A 153 LYS cc_start: 0.7164 (mppt) cc_final: 0.6750 (mptt) REVERT: A 273 LYS cc_start: 0.5952 (OUTLIER) cc_final: 0.5692 (mtpt) REVERT: A 314 ARG cc_start: 0.6499 (ttt-90) cc_final: 0.4560 (ttt-90) outliers start: 12 outliers final: 6 residues processed: 45 average time/residue: 0.6326 time to fit residues: 29.1716 Evaluate side-chains 43 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 36 time to evaluate : 0.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 302 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 32 optimal weight: 0.9990 chunk 24 optimal weight: 0.7980 chunk 12 optimal weight: 1.9990 chunk 2 optimal weight: 0.9980 chunk 15 optimal weight: 0.4980 chunk 3 optimal weight: 0.9990 chunk 18 optimal weight: 0.0670 chunk 33 optimal weight: 0.9990 chunk 29 optimal weight: 2.9990 chunk 21 optimal weight: 0.1980 chunk 26 optimal weight: 0.9990 overall best weight: 0.5118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.180946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.149997 restraints weight = 5276.297| |-----------------------------------------------------------------------------| r_work (start): 0.3850 rms_B_bonded: 1.28 r_work: 0.3745 rms_B_bonded: 2.19 restraints_weight: 0.5000 r_work: 0.3620 rms_B_bonded: 3.74 restraints_weight: 0.2500 r_work (final): 0.3620 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6842 moved from start: 0.1621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 4136 Z= 0.196 Angle : 0.616 11.101 5940 Z= 0.317 Chirality : 0.039 0.144 683 Planarity : 0.006 0.045 500 Dihedral : 24.942 176.525 1341 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 4.45 % Allowed : 17.41 % Favored : 78.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.54 (0.51), residues: 296 helix: 0.33 (0.53), residues: 105 sheet: -0.99 (1.13), residues: 26 loop : -0.65 (0.51), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 115 TYR 0.009 0.002 TYR A 140 PHE 0.011 0.002 PHE A 137 TRP 0.008 0.002 TRP A 249 HIS 0.001 0.000 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00425 ( 4136) covalent geometry : angle 0.61567 ( 5940) hydrogen bonds : bond 0.05061 ( 109) hydrogen bonds : angle 4.36105 ( 274) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 36 time to evaluate : 0.115 Fit side-chains REVERT: A 153 LYS cc_start: 0.7153 (mppt) cc_final: 0.6749 (mptt) REVERT: A 264 TRP cc_start: 0.6322 (OUTLIER) cc_final: 0.6058 (p-90) REVERT: A 314 ARG cc_start: 0.6518 (ttt-90) cc_final: 0.4427 (ttt-90) outliers start: 11 outliers final: 6 residues processed: 43 average time/residue: 0.7293 time to fit residues: 32.2078 Evaluate side-chains 43 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 36 time to evaluate : 0.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 336 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 30 optimal weight: 0.9990 chunk 31 optimal weight: 1.9990 chunk 32 optimal weight: 0.9990 chunk 18 optimal weight: 0.0070 chunk 33 optimal weight: 0.9990 chunk 13 optimal weight: 1.9990 chunk 27 optimal weight: 0.5980 chunk 4 optimal weight: 0.9990 chunk 29 optimal weight: 2.9990 chunk 2 optimal weight: 0.9990 chunk 14 optimal weight: 0.7980 overall best weight: 0.6802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN A 135 HIS A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4213 r_free = 0.4213 target = 0.179374 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.148488 restraints weight = 5264.411| |-----------------------------------------------------------------------------| r_work (start): 0.3829 rms_B_bonded: 1.27 r_work: 0.3726 rms_B_bonded: 2.15 restraints_weight: 0.5000 r_work: 0.3599 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.3599 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6874 moved from start: 0.1807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 4136 Z= 0.242 Angle : 0.667 11.821 5940 Z= 0.339 Chirality : 0.041 0.141 683 Planarity : 0.006 0.053 500 Dihedral : 25.014 177.898 1341 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.08 % Favored : 93.92 % Rotamer: Outliers : 4.45 % Allowed : 19.43 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.89 (0.51), residues: 296 helix: -0.03 (0.51), residues: 111 sheet: -1.17 (1.14), residues: 26 loop : -0.83 (0.52), residues: 159 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 115 TYR 0.009 0.002 TYR A 201 PHE 0.014 0.002 PHE A 137 TRP 0.010 0.002 TRP A 249 HIS 0.002 0.001 HIS A 253 Details of bonding type rmsd covalent geometry : bond 0.00527 ( 4136) covalent geometry : angle 0.66674 ( 5940) hydrogen bonds : bond 0.05622 ( 109) hydrogen bonds : angle 4.57682 ( 274) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 37 time to evaluate : 0.130 Fit side-chains REVERT: A 153 LYS cc_start: 0.7153 (mppt) cc_final: 0.6738 (mptt) REVERT: A 264 TRP cc_start: 0.6405 (OUTLIER) cc_final: 0.6069 (p-90) REVERT: A 314 ARG cc_start: 0.6557 (ttt-90) cc_final: 0.4392 (ttt-90) outliers start: 11 outliers final: 5 residues processed: 45 average time/residue: 0.7163 time to fit residues: 33.1257 Evaluate side-chains 42 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 36 time to evaluate : 0.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 302 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 29 optimal weight: 2.9990 chunk 28 optimal weight: 0.0670 chunk 27 optimal weight: 0.7980 chunk 22 optimal weight: 0.7980 chunk 8 optimal weight: 0.5980 chunk 10 optimal weight: 9.9990 chunk 23 optimal weight: 0.0870 chunk 2 optimal weight: 0.5980 chunk 15 optimal weight: 0.7980 chunk 12 optimal weight: 0.5980 chunk 0 optimal weight: 0.9990 overall best weight: 0.3896 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 GLN A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.181277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.149619 restraints weight = 5234.910| |-----------------------------------------------------------------------------| r_work (start): 0.3851 rms_B_bonded: 1.34 r_work: 0.3743 rms_B_bonded: 2.25 restraints_weight: 0.5000 r_work: 0.3612 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.3612 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6859 moved from start: 0.1855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 4136 Z= 0.170 Angle : 0.590 9.622 5940 Z= 0.305 Chirality : 0.038 0.156 683 Planarity : 0.006 0.040 500 Dihedral : 24.822 176.383 1341 Min Nonbonded Distance : 2.521 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 4.86 % Allowed : 19.03 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.59 (0.51), residues: 296 helix: 0.30 (0.53), residues: 105 sheet: -1.25 (1.12), residues: 26 loop : -0.64 (0.51), residues: 165 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 115 TYR 0.010 0.002 TYR A 140 PHE 0.008 0.002 PHE A 137 TRP 0.013 0.002 TRP A 318 HIS 0.002 0.001 HIS A 135 Details of bonding type rmsd covalent geometry : bond 0.00370 ( 4136) covalent geometry : angle 0.58983 ( 5940) hydrogen bonds : bond 0.04571 ( 109) hydrogen bonds : angle 4.27504 ( 274) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 35 time to evaluate : 0.121 Fit side-chains REVERT: A 153 LYS cc_start: 0.7166 (mppt) cc_final: 0.6749 (mptt) REVERT: A 264 TRP cc_start: 0.6343 (OUTLIER) cc_final: 0.6138 (p-90) REVERT: A 314 ARG cc_start: 0.6503 (ttt-90) cc_final: 0.4430 (ttt-90) outliers start: 12 outliers final: 5 residues processed: 43 average time/residue: 0.6972 time to fit residues: 30.8112 Evaluate side-chains 41 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 35 time to evaluate : 0.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 336 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 3 optimal weight: 0.9990 chunk 1 optimal weight: 0.6980 chunk 27 optimal weight: 0.3980 chunk 6 optimal weight: 0.0980 chunk 24 optimal weight: 0.6980 chunk 22 optimal weight: 0.5980 chunk 10 optimal weight: 10.0000 chunk 15 optimal weight: 0.3980 chunk 9 optimal weight: 0.5980 chunk 4 optimal weight: 0.5980 chunk 23 optimal weight: 0.9980 overall best weight: 0.4180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 127 GLN A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4243 r_free = 0.4243 target = 0.181208 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.149212 restraints weight = 5228.635| |-----------------------------------------------------------------------------| r_work (start): 0.3847 rms_B_bonded: 1.37 r_work: 0.3738 rms_B_bonded: 2.28 restraints_weight: 0.5000 r_work: 0.3609 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.3609 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6863 moved from start: 0.1900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 4136 Z= 0.173 Angle : 0.594 10.318 5940 Z= 0.306 Chirality : 0.038 0.150 683 Planarity : 0.006 0.043 500 Dihedral : 24.781 176.994 1341 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 3.64 % Allowed : 19.84 % Favored : 76.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.73 (0.51), residues: 296 helix: 0.14 (0.52), residues: 111 sheet: -1.35 (1.12), residues: 26 loop : -0.71 (0.53), residues: 159 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 115 TYR 0.008 0.002 TYR A 140 PHE 0.011 0.002 PHE A 137 TRP 0.010 0.002 TRP A 318 HIS 0.001 0.000 HIS A 135 Details of bonding type rmsd covalent geometry : bond 0.00375 ( 4136) covalent geometry : angle 0.59445 ( 5940) hydrogen bonds : bond 0.04633 ( 109) hydrogen bonds : angle 4.25017 ( 274) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 33 time to evaluate : 0.120 Fit side-chains REVERT: A 153 LYS cc_start: 0.7184 (mppt) cc_final: 0.6772 (mptt) REVERT: A 264 TRP cc_start: 0.6364 (OUTLIER) cc_final: 0.6157 (p-90) REVERT: A 314 ARG cc_start: 0.6504 (ttt-90) cc_final: 0.4466 (ttt-90) outliers start: 9 outliers final: 6 residues processed: 38 average time/residue: 0.7152 time to fit residues: 27.9057 Evaluate side-chains 40 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 33 time to evaluate : 0.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 264 TRP Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 305 ILE Chi-restraints excluded: chain A residue 336 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 23 optimal weight: 0.9990 chunk 30 optimal weight: 0.9990 chunk 16 optimal weight: 0.8980 chunk 25 optimal weight: 0.6980 chunk 6 optimal weight: 0.7980 chunk 3 optimal weight: 0.9980 chunk 17 optimal weight: 0.8980 chunk 31 optimal weight: 0.9990 chunk 11 optimal weight: 0.0770 chunk 18 optimal weight: 0.0370 chunk 13 optimal weight: 0.2980 overall best weight: 0.3816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 127 GLN A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.181177 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.149514 restraints weight = 5216.701| |-----------------------------------------------------------------------------| r_work (start): 0.3851 rms_B_bonded: 1.31 r_work: 0.3746 rms_B_bonded: 2.20 restraints_weight: 0.5000 r_work: 0.3622 rms_B_bonded: 3.75 restraints_weight: 0.2500 r_work (final): 0.3622 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6846 moved from start: 0.1927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 4136 Z= 0.165 Angle : 0.590 10.207 5940 Z= 0.304 Chirality : 0.038 0.162 683 Planarity : 0.006 0.045 500 Dihedral : 24.778 177.003 1341 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 9.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 3.64 % Allowed : 19.84 % Favored : 76.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.72 (0.51), residues: 296 helix: 0.15 (0.52), residues: 111 sheet: -1.37 (1.12), residues: 26 loop : -0.70 (0.53), residues: 159 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 262 TYR 0.008 0.002 TYR A 140 PHE 0.011 0.002 PHE A 137 TRP 0.011 0.002 TRP A 318 HIS 0.001 0.000 HIS A 135 Details of bonding type rmsd covalent geometry : bond 0.00358 ( 4136) covalent geometry : angle 0.59044 ( 5940) hydrogen bonds : bond 0.04618 ( 109) hydrogen bonds : angle 4.24763 ( 274) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 33 time to evaluate : 0.106 Fit side-chains REVERT: A 153 LYS cc_start: 0.7170 (mppt) cc_final: 0.6759 (mptt) REVERT: A 314 ARG cc_start: 0.6492 (ttt-90) cc_final: 0.4447 (ttt-90) outliers start: 9 outliers final: 6 residues processed: 38 average time/residue: 0.6847 time to fit residues: 26.8031 Evaluate side-chains 39 residues out of total 249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 33 time to evaluate : 0.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 302 LYS Chi-restraints excluded: chain A residue 305 ILE Chi-restraints excluded: chain A residue 336 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 35 random chunks: chunk 33 optimal weight: 0.9990 chunk 8 optimal weight: 0.6980 chunk 30 optimal weight: 0.9990 chunk 16 optimal weight: 0.9980 chunk 25 optimal weight: 0.9990 chunk 29 optimal weight: 3.9990 chunk 10 optimal weight: 9.9990 chunk 15 optimal weight: 0.5980 chunk 20 optimal weight: 0.6980 chunk 22 optimal weight: 0.7980 chunk 5 optimal weight: 0.2980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 127 GLN A 138 ASN ** A 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.179188 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.147377 restraints weight = 5186.432| |-----------------------------------------------------------------------------| r_work (start): 0.3816 rms_B_bonded: 1.32 r_work: 0.3710 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.3584 rms_B_bonded: 3.80 restraints_weight: 0.2500 r_work (final): 0.3584 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6891 moved from start: 0.2077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 4136 Z= 0.222 Angle : 0.649 11.329 5940 Z= 0.332 Chirality : 0.041 0.151 683 Planarity : 0.006 0.050 500 Dihedral : 24.795 178.903 1341 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 5.26 % Allowed : 18.22 % Favored : 76.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.83 (0.51), residues: 296 helix: 0.04 (0.52), residues: 111 sheet: -1.58 (1.12), residues: 26 loop : -0.72 (0.52), residues: 159 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 115 TYR 0.011 0.002 TYR A 265 PHE 0.013 0.002 PHE A 137 TRP 0.010 0.002 TRP A 318 HIS 0.001 0.001 HIS A 214 Details of bonding type rmsd covalent geometry : bond 0.00484 ( 4136) covalent geometry : angle 0.64876 ( 5940) hydrogen bonds : bond 0.05229 ( 109) hydrogen bonds : angle 4.46593 ( 274) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1810.92 seconds wall clock time: 31 minutes 36.80 seconds (1896.80 seconds total)