Starting phenix.real_space_refine on Mon Feb 10 19:46:45 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.cif Found real_map, /net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.map" model { file = "/net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8acc_15346/02_2025/8acc_15346.cif" } resolution = 2.9 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= 0.012 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 5 5.49 5 S 10 5.16 5 C 1104 2.51 5 N 309 2.21 5 O 351 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 1779 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 1680 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1680 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 45} Link IDs: {'PTRANS': 10, 'TRANS': 220} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 168 Unresolved non-hydrogen angles: 212 Unresolved non-hydrogen dihedrals: 137 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 104 Chain: "B" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 99 Classifications: {'RNA': 5} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 3} Link IDs: {'rna2p': 1, 'rna3p': 3} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 1.85, per 1000 atoms: 1.04 Number of scatterers: 1779 At special positions: 0 Unit cell: (85.2, 73.485, 123.54, 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 10 16.00 P 5 15.00 O 351 8.00 N 309 7.00 C 1104 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: 0.48 Conformation dependent library (CDL) restraints added in 229.0 milliseconds 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 438 Finding SS restraints... Secondary structure from input PDB file: 12 helices and 1 sheets defined 49.4% alpha, 4.8% beta 0 base pairs and 2 stacking pairs defined. Time for finding SS restraints: 0.67 Creating SS restraints... Processing helix chain 'A' and resid 81 through 85 removed outlier: 3.518A pdb=" N ARG A 85 " --> pdb=" O ARG A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 98 removed outlier: 3.624A pdb=" N GLU A 94 " --> pdb=" O THR A 90 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA A 98 " --> pdb=" O GLU A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 128 Processing helix chain 'A' and resid 130 through 137 Processing helix chain 'A' and resid 137 through 149 removed outlier: 3.882A pdb=" N ALA A 141 " --> pdb=" O THR A 137 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 159 removed outlier: 3.861A pdb=" N ASN A 157 " --> pdb=" O GLU A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 179 through 184 Processing helix chain 'A' and resid 189 through 194 removed outlier: 3.544A pdb=" N VAL A 193 " --> pdb=" O THR A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 197 through 211 removed outlier: 3.531A pdb=" N ALA A 203 " --> pdb=" O GLU A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 217 through 224 Processing helix chain 'A' and resid 245 through 257 removed outlier: 3.992A pdb=" N GLU A 250 " --> pdb=" O THR A 246 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N VAL A 251 " --> pdb=" O LYS A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 262 removed outlier: 3.502A pdb=" N ARG A 262 " --> pdb=" O ASN A 259 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 161 through 166 removed outlier: 4.034A pdb=" N GLU A 173 " --> pdb=" O ILE A 165 " (cutoff:3.500A) 64 hydrogen bonds defined for protein. 171 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 2 stacking parallelities Total time for adding SS restraints: 0.38 Time building geometry restraints manager: 0.57 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: 538 1.34 - 1.45: 271 1.45 - 1.57: 984 1.57 - 1.69: 9 1.69 - 1.80: 18 Bond restraints: 1820 Sorted by residual: bond pdb=" N PRO A 273 " pdb=" CA PRO A 273 " ideal model delta sigma weight residual 1.468 1.456 0.012 1.20e-02 6.94e+03 9.83e-01 bond pdb=" CA VAL A 286 " pdb=" CB VAL A 286 " ideal model delta sigma weight residual 1.540 1.528 0.012 1.36e-02 5.41e+03 7.88e-01 bond pdb=" CA VAL A 289 " pdb=" CB VAL A 289 " ideal model delta sigma weight residual 1.536 1.526 0.010 1.17e-02 7.31e+03 7.02e-01 bond pdb=" CA VAL A 65 " pdb=" CB VAL A 65 " ideal model delta sigma weight residual 1.540 1.519 0.021 2.70e-02 1.37e+03 6.26e-01 bond pdb=" N GLY A 276 " pdb=" CA GLY A 276 " ideal model delta sigma weight residual 1.449 1.460 -0.011 1.45e-02 4.76e+03 5.73e-01 ... (remaining 1815 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.06: 2459 2.06 - 4.11: 37 4.11 - 6.17: 2 6.17 - 8.22: 5 8.22 - 10.28: 2 Bond angle restraints: 2505 Sorted by residual: angle pdb=" N PRO A 273 " pdb=" CA PRO A 273 " pdb=" CB PRO A 273 " ideal model delta sigma weight residual 103.27 110.20 -6.93 9.00e-01 1.23e+00 5.93e+01 angle pdb=" N PRO A 69 " pdb=" CA PRO A 69 " pdb=" CB PRO A 69 " ideal model delta sigma weight residual 103.08 110.52 -7.44 9.70e-01 1.06e+00 5.89e+01 angle pdb=" N PRO A 70 " pdb=" CA PRO A 70 " pdb=" CB PRO A 70 " ideal model delta sigma weight residual 103.25 110.45 -7.20 1.05e+00 9.07e-01 4.70e+01 angle pdb=" OP1 U B 6 " pdb=" P U B 6 " pdb=" OP2 U B 6 " ideal model delta sigma weight residual 119.60 109.32 10.28 3.00e+00 1.11e-01 1.17e+01 angle pdb=" OP1 U B 4 " pdb=" P U B 4 " pdb=" OP2 U B 4 " ideal model delta sigma weight residual 119.60 109.53 10.07 3.00e+00 1.11e-01 1.13e+01 ... (remaining 2500 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.33: 979 15.33 - 30.66: 75 30.66 - 45.99: 25 45.99 - 61.32: 10 61.32 - 76.65: 1 Dihedral angle restraints: 1090 sinusoidal: 414 harmonic: 676 Sorted by residual: dihedral pdb=" N PRO A 70 " pdb=" C PRO A 70 " pdb=" CA PRO A 70 " pdb=" CB PRO A 70 " ideal model delta harmonic sigma weight residual 115.10 123.97 -8.87 0 2.50e+00 1.60e-01 1.26e+01 dihedral pdb=" N PRO A 69 " pdb=" C PRO A 69 " pdb=" CA PRO A 69 " pdb=" CB PRO A 69 " ideal model delta harmonic sigma weight residual 115.10 123.48 -8.38 0 2.50e+00 1.60e-01 1.12e+01 dihedral pdb=" CA TRP A 232 " pdb=" C TRP A 232 " pdb=" N LEU A 233 " pdb=" CA LEU A 233 " ideal model delta harmonic sigma weight residual -180.00 -165.06 -14.94 0 5.00e+00 4.00e-02 8.92e+00 ... (remaining 1087 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 251 0.057 - 0.113: 41 0.113 - 0.170: 3 0.170 - 0.227: 1 0.227 - 0.283: 4 Chirality restraints: 300 Sorted by residual: chirality pdb=" CA PRO A 70 " pdb=" N PRO A 70 " pdb=" C PRO A 70 " pdb=" CB PRO A 70 " both_signs ideal model delta sigma weight residual False 2.72 2.44 0.28 2.00e-01 2.50e+01 2.01e+00 chirality pdb=" P U B 6 " pdb=" OP1 U B 6 " pdb=" OP2 U B 6 " pdb=" O5' U B 6 " both_signs ideal model delta sigma weight residual True 2.41 -2.67 -0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" CA PRO A 69 " pdb=" N PRO A 69 " pdb=" C PRO A 69 " pdb=" CB PRO A 69 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.24 2.00e-01 2.50e+01 1.49e+00 ... (remaining 297 not shown) Planarity restraints: 309 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILE A 256 " 0.005 2.00e-02 2.50e+03 1.02e-02 1.04e+00 pdb=" C ILE A 256 " -0.018 2.00e-02 2.50e+03 pdb=" O ILE A 256 " 0.007 2.00e-02 2.50e+03 pdb=" N ALA A 257 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS A 180 " 0.016 5.00e-02 4.00e+02 2.41e-02 9.33e-01 pdb=" N PRO A 181 " -0.042 5.00e-02 4.00e+02 pdb=" CA PRO A 181 " 0.012 5.00e-02 4.00e+02 pdb=" CD PRO A 181 " 0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA HIS A 159 " 0.004 2.00e-02 2.50e+03 7.32e-03 5.37e-01 pdb=" C HIS A 159 " -0.013 2.00e-02 2.50e+03 pdb=" O HIS A 159 " 0.005 2.00e-02 2.50e+03 pdb=" N THR A 160 " 0.004 2.00e-02 2.50e+03 ... (remaining 306 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 143 2.74 - 3.28: 1856 3.28 - 3.82: 2587 3.82 - 4.36: 3178 4.36 - 4.90: 5043 Nonbonded interactions: 12807 Sorted by model distance: nonbonded pdb=" O ALA A 258 " pdb=" OG1 THR A 261 " model vdw 2.200 3.040 nonbonded pdb=" O PRO A 181 " pdb=" ND2 ASN A 185 " model vdw 2.265 3.120 nonbonded pdb=" O VAL A 260 " pdb=" NH2 ARG A 263 " model vdw 2.273 3.120 nonbonded pdb=" O PRO A 188 " pdb=" OG1 THR A 189 " model vdw 2.307 3.040 nonbonded pdb=" OE2 GLU A 154 " pdb=" NZ LYS A 264 " model vdw 2.307 3.120 ... (remaining 12802 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: 0.490 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: 0.070 Check model and map are aligned: 0.030 Set scattering table: 0.020 Process input model: 10.580 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:13.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 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 : 0.002 0.021 1820 Z= 0.152 Angle : 0.696 10.278 2505 Z= 0.420 Chirality : 0.051 0.283 300 Planarity : 0.002 0.024 309 Dihedral : 13.616 76.647 652 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 2.18 % Allowed : 11.35 % Favored : 86.46 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.55), residues: 229 helix: -1.18 (0.53), residues: 100 sheet: 1.20 (1.45), residues: 12 loop : -2.40 (0.56), residues: 117 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 161 HIS 0.001 0.000 HIS A 196 PHE 0.007 0.001 PHE A 237 TYR 0.007 0.001 TYR A 205 ARG 0.001 0.000 ARG A 82 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 57 time to evaluate : 0.207 Fit side-chains REVERT: A 97 LYS cc_start: 0.8956 (mttp) cc_final: 0.7965 (tptt) REVERT: A 132 ASP cc_start: 0.7999 (t0) cc_final: 0.7764 (t0) outliers start: 0 outliers final: 0 residues processed: 57 average time/residue: 1.2682 time to fit residues: 73.4653 Evaluate side-chains 49 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 49 time to evaluate : 0.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 19 optimal weight: 0.0060 chunk 17 optimal weight: 8.9990 chunk 9 optimal weight: 6.9990 chunk 5 optimal weight: 6.9990 chunk 11 optimal weight: 6.9990 chunk 18 optimal weight: 5.9990 chunk 6 optimal weight: 6.9990 chunk 10 optimal weight: 30.0000 chunk 13 optimal weight: 5.9990 chunk 20 optimal weight: 2.9990 chunk 14 optimal weight: 0.6980 overall best weight: 3.1402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 ASN ** 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 = 0.3580 r_free = 0.3580 target = 0.133730 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.117869 restraints weight = 2837.268| |-----------------------------------------------------------------------------| r_work (start): 0.3389 rms_B_bonded: 2.10 r_work: 0.3314 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.3224 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.2107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 1820 Z= 0.214 Angle : 0.582 6.025 2505 Z= 0.308 Chirality : 0.045 0.248 300 Planarity : 0.003 0.021 309 Dihedral : 10.963 59.136 323 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 5.95 Ramachandran Plot: Outliers : 0.44 % Allowed : 11.35 % Favored : 88.21 % Rotamer: Outliers : 3.95 % Allowed : 15.13 % Favored : 80.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.55), residues: 229 helix: -0.63 (0.54), residues: 95 sheet: -0.13 (1.36), residues: 16 loop : -2.32 (0.56), residues: 118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 161 HIS 0.003 0.001 HIS A 159 PHE 0.010 0.002 PHE A 237 TYR 0.009 0.001 TYR A 92 ARG 0.001 0.000 ARG A 239 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 59 time to evaluate : 0.233 Fit side-chains REVERT: A 97 LYS cc_start: 0.8915 (mttp) cc_final: 0.7846 (tptt) REVERT: A 173 GLU cc_start: 0.8774 (OUTLIER) cc_final: 0.8301 (tt0) REVERT: A 236 ASP cc_start: 0.7742 (t0) cc_final: 0.7537 (t0) outliers start: 6 outliers final: 4 residues processed: 62 average time/residue: 1.1712 time to fit residues: 73.8790 Evaluate side-chains 58 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 53 time to evaluate : 0.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 112 SER Chi-restraints excluded: chain A residue 173 GLU Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 0 optimal weight: 30.0000 chunk 14 optimal weight: 9.9990 chunk 6 optimal weight: 6.9990 chunk 2 optimal weight: 9.9990 chunk 16 optimal weight: 1.9990 chunk 22 optimal weight: 20.0000 chunk 11 optimal weight: 5.9990 chunk 7 optimal weight: 2.9990 chunk 10 optimal weight: 4.9990 chunk 9 optimal weight: 0.9990 chunk 12 optimal weight: 3.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 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 = 0.3537 r_free = 0.3537 target = 0.131769 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.116040 restraints weight = 2794.721| |-----------------------------------------------------------------------------| r_work (start): 0.3333 rms_B_bonded: 2.08 r_work: 0.3258 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.3169 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.3169 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.2457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 1820 Z= 0.206 Angle : 0.563 5.854 2505 Z= 0.298 Chirality : 0.045 0.250 300 Planarity : 0.003 0.020 309 Dihedral : 10.826 59.251 323 Min Nonbonded Distance : 2.591 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.44 % Allowed : 12.23 % Favored : 87.34 % Rotamer: Outliers : 5.26 % Allowed : 20.39 % Favored : 74.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.55), residues: 229 helix: -0.63 (0.53), residues: 95 sheet: -0.60 (1.32), residues: 16 loop : -2.28 (0.57), residues: 118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.009 0.001 PHE A 237 TYR 0.010 0.001 TYR A 92 ARG 0.001 0.000 ARG A 239 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 54 time to evaluate : 0.191 Fit side-chains REVERT: A 92 TYR cc_start: 0.9000 (t80) cc_final: 0.8683 (t80) REVERT: A 97 LYS cc_start: 0.8931 (mttp) cc_final: 0.7909 (tptt) REVERT: A 236 ASP cc_start: 0.7774 (t0) cc_final: 0.7541 (t0) REVERT: A 245 THR cc_start: 0.9094 (OUTLIER) cc_final: 0.8894 (p) outliers start: 8 outliers final: 4 residues processed: 57 average time/residue: 1.1566 time to fit residues: 67.0972 Evaluate side-chains 57 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 52 time to evaluate : 0.199 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 154 GLU Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 21 optimal weight: 7.9990 chunk 19 optimal weight: 2.9990 chunk 12 optimal weight: 10.0000 chunk 15 optimal weight: 7.9990 chunk 1 optimal weight: 0.8980 chunk 18 optimal weight: 7.9990 chunk 8 optimal weight: 2.9990 chunk 6 optimal weight: 10.0000 chunk 7 optimal weight: 5.9990 chunk 20 optimal weight: 6.9990 chunk 2 optimal weight: 7.9990 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 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 = 0.3501 r_free = 0.3501 target = 0.129075 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.113262 restraints weight = 2813.557| |-----------------------------------------------------------------------------| r_work (start): 0.3313 rms_B_bonded: 2.08 r_work: 0.3238 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3147 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.3147 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 moved from start: 0.2690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.024 1820 Z= 0.253 Angle : 0.578 6.260 2505 Z= 0.306 Chirality : 0.047 0.280 300 Planarity : 0.003 0.020 309 Dihedral : 10.783 59.415 323 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.44 % Allowed : 11.35 % Favored : 88.21 % Rotamer: Outliers : 5.26 % Allowed : 20.39 % Favored : 74.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.55), residues: 229 helix: -0.55 (0.53), residues: 95 sheet: -0.86 (1.29), residues: 16 loop : -2.22 (0.58), residues: 118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 161 HIS 0.005 0.002 HIS A 159 PHE 0.010 0.002 PHE A 237 TYR 0.009 0.001 TYR A 92 ARG 0.002 0.000 ARG A 239 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 52 time to evaluate : 0.212 Fit side-chains REVERT: A 92 TYR cc_start: 0.8990 (t80) cc_final: 0.8718 (t80) REVERT: A 97 LYS cc_start: 0.8950 (mttp) cc_final: 0.7907 (tptt) REVERT: A 243 GLN cc_start: 0.8247 (OUTLIER) cc_final: 0.7516 (mp-120) REVERT: A 247 LYS cc_start: 0.8700 (mmmm) cc_final: 0.8075 (mppt) REVERT: A 262 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.8060 (ptp-110) outliers start: 8 outliers final: 4 residues processed: 56 average time/residue: 1.1917 time to fit residues: 67.9016 Evaluate side-chains 58 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 52 time to evaluate : 0.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 243 GLN Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 6 optimal weight: 7.9990 chunk 9 optimal weight: 4.9990 chunk 16 optimal weight: 7.9990 chunk 1 optimal weight: 0.0370 chunk 10 optimal weight: 0.0060 chunk 0 optimal weight: 20.0000 chunk 8 optimal weight: 4.9990 chunk 20 optimal weight: 0.8980 chunk 13 optimal weight: 3.9990 chunk 5 optimal weight: 6.9990 chunk 7 optimal weight: 0.9990 overall best weight: 1.1878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 259 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.135213 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.119607 restraints weight = 2816.887| |-----------------------------------------------------------------------------| r_work (start): 0.3394 rms_B_bonded: 2.10 r_work: 0.3318 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3230 rms_B_bonded: 4.06 restraints_weight: 0.2500 r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8121 moved from start: 0.2862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 1820 Z= 0.139 Angle : 0.529 4.863 2505 Z= 0.281 Chirality : 0.042 0.194 300 Planarity : 0.003 0.020 309 Dihedral : 10.856 58.826 323 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.87 % Allowed : 10.92 % Favored : 88.21 % Rotamer: Outliers : 4.61 % Allowed : 23.68 % Favored : 71.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.87 (0.56), residues: 229 helix: -0.18 (0.54), residues: 95 sheet: -0.80 (1.34), residues: 14 loop : -2.25 (0.58), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 161 HIS 0.005 0.001 HIS A 159 PHE 0.005 0.001 PHE A 134 TYR 0.011 0.001 TYR A 87 ARG 0.001 0.000 ARG A 155 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 64 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 57 time to evaluate : 0.206 Fit side-chains REVERT: A 92 TYR cc_start: 0.8971 (t80) cc_final: 0.8673 (t80) REVERT: A 97 LYS cc_start: 0.8860 (mttp) cc_final: 0.7898 (tptt) REVERT: A 247 LYS cc_start: 0.8513 (mmmm) cc_final: 0.7948 (mppt) REVERT: A 262 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7626 (ptp-110) outliers start: 7 outliers final: 3 residues processed: 60 average time/residue: 1.1618 time to fit residues: 70.8615 Evaluate side-chains 55 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 51 time to evaluate : 0.183 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 1 optimal weight: 6.9990 chunk 20 optimal weight: 20.0000 chunk 0 optimal weight: 30.0000 chunk 12 optimal weight: 8.9990 chunk 7 optimal weight: 2.9990 chunk 10 optimal weight: 9.9990 chunk 4 optimal weight: 4.9990 chunk 17 optimal weight: 9.9990 chunk 22 optimal weight: 20.0000 chunk 21 optimal weight: 20.0000 chunk 14 optimal weight: 10.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 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 = 0.3470 r_free = 0.3470 target = 0.126700 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.110549 restraints weight = 2879.107| |-----------------------------------------------------------------------------| r_work (start): 0.3261 rms_B_bonded: 2.12 r_work: 0.3186 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.3094 rms_B_bonded: 4.01 restraints_weight: 0.2500 r_work (final): 0.3094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.3104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.042 1820 Z= 0.387 Angle : 0.648 6.982 2505 Z= 0.343 Chirality : 0.051 0.329 300 Planarity : 0.004 0.023 309 Dihedral : 10.997 59.719 323 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.44 % Allowed : 12.23 % Favored : 87.34 % Rotamer: Outliers : 6.58 % Allowed : 25.00 % Favored : 68.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.55), residues: 229 helix: -0.03 (0.54), residues: 89 sheet: -0.98 (1.31), residues: 16 loop : -2.39 (0.56), residues: 124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 161 HIS 0.005 0.002 HIS A 159 PHE 0.014 0.002 PHE A 237 TYR 0.008 0.001 TYR A 92 ARG 0.003 0.001 ARG A 239 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 51 time to evaluate : 0.205 Fit side-chains REVERT: A 92 TYR cc_start: 0.8999 (t80) cc_final: 0.8705 (t80) REVERT: A 97 LYS cc_start: 0.8951 (mttp) cc_final: 0.7910 (tptt) REVERT: A 173 GLU cc_start: 0.8782 (OUTLIER) cc_final: 0.8291 (tt0) REVERT: A 247 LYS cc_start: 0.8782 (mmmm) cc_final: 0.7955 (mppt) REVERT: A 250 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.7533 (pm20) REVERT: A 262 ARG cc_start: 0.8719 (OUTLIER) cc_final: 0.8290 (ptp-110) outliers start: 10 outliers final: 6 residues processed: 57 average time/residue: 1.1838 time to fit residues: 68.6437 Evaluate side-chains 57 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 48 time to evaluate : 0.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 173 GLU Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 21 optimal weight: 20.0000 chunk 16 optimal weight: 0.4980 chunk 15 optimal weight: 1.9990 chunk 7 optimal weight: 6.9990 chunk 13 optimal weight: 7.9990 chunk 10 optimal weight: 10.0000 chunk 12 optimal weight: 10.0000 chunk 20 optimal weight: 30.0000 chunk 2 optimal weight: 0.7980 chunk 19 optimal weight: 0.0980 chunk 17 optimal weight: 2.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 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 = 0.3573 r_free = 0.3573 target = 0.134972 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.119409 restraints weight = 2829.937| |-----------------------------------------------------------------------------| r_work (start): 0.3380 rms_B_bonded: 2.11 r_work: 0.3306 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3216 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.3216 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.3187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 1820 Z= 0.141 Angle : 0.541 5.046 2505 Z= 0.285 Chirality : 0.043 0.207 300 Planarity : 0.003 0.020 309 Dihedral : 10.887 58.901 323 Min Nonbonded Distance : 2.552 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.87 % Allowed : 10.48 % Favored : 88.65 % Rotamer: Outliers : 3.95 % Allowed : 27.63 % Favored : 68.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.56), residues: 229 helix: 0.09 (0.54), residues: 95 sheet: -1.01 (1.35), residues: 14 loop : -2.33 (0.58), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.006 0.001 PHE A 134 TYR 0.013 0.001 TYR A 87 ARG 0.001 0.000 ARG A 85 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 51 time to evaluate : 0.191 Fit side-chains REVERT: A 92 TYR cc_start: 0.8935 (t80) cc_final: 0.8696 (t80) REVERT: A 97 LYS cc_start: 0.8827 (mttp) cc_final: 0.7873 (tptt) REVERT: A 194 MET cc_start: 0.9209 (mmm) cc_final: 0.8937 (mmt) REVERT: A 247 LYS cc_start: 0.8632 (mmmm) cc_final: 0.7931 (mppt) REVERT: A 250 GLU cc_start: 0.7702 (OUTLIER) cc_final: 0.7480 (pm20) REVERT: A 262 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.7841 (ptp-110) outliers start: 6 outliers final: 5 residues processed: 56 average time/residue: 1.2072 time to fit residues: 68.7453 Evaluate side-chains 57 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 50 time to evaluate : 0.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 3 optimal weight: 0.0470 chunk 11 optimal weight: 1.9990 chunk 22 optimal weight: 20.0000 chunk 7 optimal weight: 8.9990 chunk 0 optimal weight: 30.0000 chunk 12 optimal weight: 0.2980 chunk 17 optimal weight: 10.0000 chunk 21 optimal weight: 5.9990 chunk 15 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 2 optimal weight: 7.9990 overall best weight: 3.2684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 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 = 0.3520 r_free = 0.3520 target = 0.130656 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.115048 restraints weight = 2815.962| |-----------------------------------------------------------------------------| r_work (start): 0.3309 rms_B_bonded: 2.08 r_work: 0.3234 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.3141 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3141 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.3143 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 1820 Z= 0.217 Angle : 0.569 5.528 2505 Z= 0.299 Chirality : 0.045 0.249 300 Planarity : 0.004 0.033 309 Dihedral : 10.712 59.231 323 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.87 % Allowed : 11.35 % Favored : 87.77 % Rotamer: Outliers : 4.61 % Allowed : 28.29 % Favored : 67.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -1.83 (0.56), residues: 229 helix: 0.07 (0.54), residues: 95 sheet: -1.14 (1.37), residues: 14 loop : -2.39 (0.57), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.009 0.001 PHE A 237 TYR 0.009 0.001 TYR A 92 ARG 0.005 0.001 ARG A 82 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 53 time to evaluate : 0.201 Fit side-chains REVERT: A 92 TYR cc_start: 0.8981 (t80) cc_final: 0.8722 (t80) REVERT: A 97 LYS cc_start: 0.8876 (mttp) cc_final: 0.7913 (tptt) REVERT: A 247 LYS cc_start: 0.8714 (mmmm) cc_final: 0.7993 (mppt) REVERT: A 250 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7488 (pm20) REVERT: A 256 ILE cc_start: 0.9217 (mm) cc_final: 0.8998 (mt) REVERT: A 262 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8029 (ptp-110) outliers start: 7 outliers final: 6 residues processed: 59 average time/residue: 1.1108 time to fit residues: 66.6848 Evaluate side-chains 59 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 51 time to evaluate : 0.197 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 21 optimal weight: 0.2980 chunk 7 optimal weight: 10.0000 chunk 19 optimal weight: 3.9990 chunk 22 optimal weight: 9.9990 chunk 3 optimal weight: 0.9990 chunk 12 optimal weight: 7.9990 chunk 9 optimal weight: 6.9990 chunk 1 optimal weight: 0.6980 chunk 4 optimal weight: 3.9990 chunk 10 optimal weight: 10.0000 chunk 16 optimal weight: 3.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 168 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.132821 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.117016 restraints weight = 2868.571| |-----------------------------------------------------------------------------| r_work (start): 0.3365 rms_B_bonded: 2.13 r_work: 0.3291 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.3198 rms_B_bonded: 4.12 restraints_weight: 0.2500 r_work (final): 0.3198 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.3285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 1820 Z= 0.163 Angle : 0.551 5.176 2505 Z= 0.290 Chirality : 0.043 0.222 300 Planarity : 0.003 0.024 309 Dihedral : 10.728 59.020 323 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 4.17 Ramachandran Plot: Outliers : 0.87 % Allowed : 11.35 % Favored : 87.77 % Rotamer: Outliers : 6.58 % Allowed : 28.95 % Favored : 64.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.56), residues: 229 helix: 0.26 (0.55), residues: 95 sheet: -1.12 (1.37), residues: 14 loop : -2.37 (0.56), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.006 0.001 PHE A 237 TYR 0.010 0.001 TYR A 87 ARG 0.005 0.001 ARG A 82 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 50 time to evaluate : 0.219 Fit side-chains REVERT: A 92 TYR cc_start: 0.8958 (t80) cc_final: 0.8754 (t80) REVERT: A 95 LYS cc_start: 0.9248 (OUTLIER) cc_final: 0.8575 (tmtt) REVERT: A 97 LYS cc_start: 0.8848 (mttp) cc_final: 0.7894 (tptt) REVERT: A 247 LYS cc_start: 0.8657 (mmmm) cc_final: 0.7955 (mppt) REVERT: A 250 GLU cc_start: 0.7651 (OUTLIER) cc_final: 0.7386 (pm20) REVERT: A 256 ILE cc_start: 0.9197 (mm) cc_final: 0.8962 (mt) REVERT: A 262 ARG cc_start: 0.8194 (OUTLIER) cc_final: 0.7901 (ptp-110) outliers start: 10 outliers final: 6 residues processed: 57 average time/residue: 1.1490 time to fit residues: 66.6656 Evaluate side-chains 59 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 50 time to evaluate : 0.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 3 optimal weight: 3.9990 chunk 22 optimal weight: 20.0000 chunk 7 optimal weight: 4.9990 chunk 4 optimal weight: 0.9990 chunk 15 optimal weight: 0.9980 chunk 1 optimal weight: 0.0980 chunk 21 optimal weight: 40.0000 chunk 8 optimal weight: 9.9990 chunk 5 optimal weight: 2.9990 chunk 10 optimal weight: 5.9990 chunk 14 optimal weight: 3.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 168 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3560 r_free = 0.3560 target = 0.134035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.118146 restraints weight = 2975.198| |-----------------------------------------------------------------------------| r_work (start): 0.3359 rms_B_bonded: 2.17 r_work: 0.3284 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3190 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.3190 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8149 moved from start: 0.3283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 1820 Z= 0.161 Angle : 0.559 5.621 2505 Z= 0.291 Chirality : 0.043 0.201 300 Planarity : 0.003 0.031 309 Dihedral : 10.634 58.946 323 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.87 % Allowed : 9.61 % Favored : 89.52 % Rotamer: Outliers : 6.58 % Allowed : 28.29 % Favored : 65.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.56), residues: 229 helix: 0.38 (0.55), residues: 95 sheet: -1.17 (1.37), residues: 14 loop : -2.37 (0.56), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.006 0.001 PHE A 237 TYR 0.011 0.001 TYR A 87 ARG 0.007 0.001 ARG A 82 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 458 Ramachandran restraints generated. 229 Oldfield, 0 Emsley, 229 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 50 time to evaluate : 0.223 Fit side-chains REVERT: A 95 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8569 (tmtt) REVERT: A 97 LYS cc_start: 0.8850 (mttp) cc_final: 0.7895 (tptt) REVERT: A 247 LYS cc_start: 0.8613 (mmmm) cc_final: 0.7849 (mppt) REVERT: A 250 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7388 (pm20) REVERT: A 256 ILE cc_start: 0.9215 (mm) cc_final: 0.8994 (mt) REVERT: A 262 ARG cc_start: 0.8170 (OUTLIER) cc_final: 0.7874 (ptp-110) outliers start: 10 outliers final: 7 residues processed: 57 average time/residue: 1.1215 time to fit residues: 65.0532 Evaluate side-chains 59 residues out of total 197 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 49 time to evaluate : 0.194 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 LYS Chi-restraints excluded: chain A residue 135 MET Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 174 VAL Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 263 ARG Chi-restraints excluded: chain A residue 264 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 23 random chunks: chunk 11 optimal weight: 5.9990 chunk 22 optimal weight: 20.0000 chunk 20 optimal weight: 0.3980 chunk 3 optimal weight: 1.9990 chunk 8 optimal weight: 0.9990 chunk 5 optimal weight: 5.9990 chunk 10 optimal weight: 4.9990 chunk 12 optimal weight: 6.9990 chunk 18 optimal weight: 1.9990 chunk 21 optimal weight: 40.0000 chunk 14 optimal weight: 7.9990 overall best weight: 2.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 168 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.133805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.117973 restraints weight = 2843.622| |-----------------------------------------------------------------------------| r_work (start): 0.3372 rms_B_bonded: 2.12 r_work: 0.3298 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3207 rms_B_bonded: 4.10 restraints_weight: 0.2500 r_work (final): 0.3207 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.3354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 1820 Z= 0.169 Angle : 0.556 5.117 2505 Z= 0.292 Chirality : 0.043 0.209 300 Planarity : 0.003 0.030 309 Dihedral : 10.653 58.998 323 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.87 % Allowed : 11.35 % Favored : 87.77 % Rotamer: Outliers : 7.24 % Allowed : 27.63 % Favored : 65.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.56), residues: 229 helix: 0.37 (0.55), residues: 95 sheet: -1.20 (1.37), residues: 14 loop : -2.35 (0.56), residues: 120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 161 HIS 0.004 0.001 HIS A 159 PHE 0.006 0.001 PHE A 237 TYR 0.011 0.002 TYR A 87 ARG 0.006 0.001 ARG A 82 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2349.94 seconds wall clock time: 41 minutes 59.95 seconds (2519.95 seconds total)