Starting phenix.real_space_refine on Mon Feb 10 19:40:28 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.cif Found real_map, /net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.map" model { file = "/net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7og6_12879/02_2025/7og6_12879.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.018 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 4 5.16 5 C 996 2.51 5 N 265 2.21 5 O 332 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 1602 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 1502 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1502 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 15, 'TRANS': 183} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "R" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 100 Classifications: {'RNA': 5} Modifications used: {'rna2p_pyr': 1, 'rna3p_pyr': 4} Link IDs: {'rna2p': 1, 'rna3p': 3} Time building chain proxies: 1.73, per 1000 atoms: 1.08 Number of scatterers: 1602 At special positions: 0 Unit cell: (69.225, 71.355, 68.16, 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 4 16.00 P 5 15.00 O 332 8.00 N 265 7.00 C 996 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: 0.41 Conformation dependent library (CDL) restraints added in 192.2 milliseconds 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 382 Finding SS restraints... Secondary structure from input PDB file: 7 helices and 0 sheets defined 43.7% alpha, 0.0% beta 0 base pairs and 1 stacking pairs defined. Time for finding SS restraints: 0.45 Creating SS restraints... Processing helix chain 'A' and resid 31 through 40 removed outlier: 3.613A pdb=" N ALA A 35 " --> pdb=" O LEU A 31 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N LEU A 37 " --> pdb=" O THR A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 48 through 63 removed outlier: 3.713A pdb=" N ALA A 52 " --> pdb=" O THR A 48 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE A 58 " --> pdb=" O GLU A 54 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP A 61 " --> pdb=" O ASN A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 80 through 89 Processing helix chain 'A' and resid 94 through 111 removed outlier: 3.776A pdb=" N PHE A 101 " --> pdb=" O LYS A 97 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N PHE A 102 " --> pdb=" O PHE A 98 " (cutoff:3.500A) Proline residue: A 104 - end of helix removed outlier: 3.715A pdb=" N ASN A 108 " --> pdb=" O PRO A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 132 removed outlier: 3.853A pdb=" N LYS A 129 " --> pdb=" O PRO A 126 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N PHE A 130 " --> pdb=" O THR A 127 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ALA A 131 " --> pdb=" O GLU A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 135 through 139 removed outlier: 3.556A pdb=" N VAL A 139 " --> pdb=" O PHE A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 156 through 175 removed outlier: 3.521A pdb=" N VAL A 169 " --> pdb=" O THR A 165 " (cutoff:3.500A) 45 hydrogen bonds defined for protein. 126 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 1 stacking parallelities Total time for adding SS restraints: 0.35 Time building geometry restraints manager: 0.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 484 1.33 - 1.45: 276 1.45 - 1.57: 871 1.57 - 1.69: 9 1.69 - 1.81: 6 Bond restraints: 1646 Sorted by residual: bond pdb=" C ASN A 141 " pdb=" O ASN A 141 " ideal model delta sigma weight residual 1.249 1.234 0.015 8.50e-03 1.38e+04 3.16e+00 bond pdb=" C MET A 145 " pdb=" N GLN A 146 " ideal model delta sigma weight residual 1.339 1.248 0.092 5.57e-02 3.22e+02 2.71e+00 bond pdb=" CA LYS A 89 " pdb=" CB LYS A 89 " ideal model delta sigma weight residual 1.526 1.503 0.023 1.51e-02 4.39e+03 2.24e+00 bond pdb=" C LYS A 125 " pdb=" N PRO A 126 " ideal model delta sigma weight residual 1.335 1.319 0.016 1.19e-02 7.06e+03 1.82e+00 bond pdb=" CG GLU A 120 " pdb=" CD GLU A 120 " ideal model delta sigma weight residual 1.516 1.549 -0.033 2.50e-02 1.60e+03 1.76e+00 ... (remaining 1641 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.72: 2160 1.72 - 3.44: 94 3.44 - 5.15: 13 5.15 - 6.87: 0 6.87 - 8.59: 1 Bond angle restraints: 2268 Sorted by residual: angle pdb=" N GLN A 173 " pdb=" CA GLN A 173 " pdb=" C GLN A 173 " ideal model delta sigma weight residual 114.62 106.03 8.59 1.14e+00 7.69e-01 5.68e+01 angle pdb=" N VAL A 84 " pdb=" CA VAL A 84 " pdb=" C VAL A 84 " ideal model delta sigma weight residual 111.45 107.42 4.03 9.30e-01 1.16e+00 1.88e+01 angle pdb=" N GLU A 140 " pdb=" CA GLU A 140 " pdb=" C GLU A 140 " ideal model delta sigma weight residual 113.21 108.38 4.83 1.15e+00 7.56e-01 1.76e+01 angle pdb=" N ASN A 14 " pdb=" CA ASN A 14 " pdb=" C ASN A 14 " ideal model delta sigma weight residual 114.31 109.25 5.06 1.29e+00 6.01e-01 1.54e+01 angle pdb=" N ILE A 200 " pdb=" CA ILE A 200 " pdb=" C ILE A 200 " ideal model delta sigma weight residual 113.43 109.17 4.26 1.09e+00 8.42e-01 1.53e+01 ... (remaining 2263 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.04: 857 17.04 - 34.08: 100 34.08 - 51.12: 27 51.12 - 68.16: 16 68.16 - 85.21: 5 Dihedral angle restraints: 1005 sinusoidal: 423 harmonic: 582 Sorted by residual: dihedral pdb=" CA PRO A 198 " pdb=" C PRO A 198 " pdb=" N THR A 199 " pdb=" CA THR A 199 " ideal model delta harmonic sigma weight residual 180.00 148.52 31.48 0 5.00e+00 4.00e-02 3.96e+01 dihedral pdb=" CA PHE A 172 " pdb=" C PHE A 172 " pdb=" N GLN A 173 " pdb=" CA GLN A 173 " ideal model delta harmonic sigma weight residual 180.00 163.69 16.31 0 5.00e+00 4.00e-02 1.06e+01 dihedral pdb=" CA PHE A 5 " pdb=" C PHE A 5 " pdb=" N PRO A 6 " pdb=" CA PRO A 6 " ideal model delta harmonic sigma weight residual -180.00 -164.48 -15.52 0 5.00e+00 4.00e-02 9.63e+00 ... (remaining 1002 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 130 0.027 - 0.055: 84 0.055 - 0.082: 39 0.082 - 0.109: 11 0.109 - 0.137: 6 Chirality restraints: 270 Sorted by residual: chirality pdb=" CA PRO A 6 " pdb=" N PRO A 6 " pdb=" C PRO A 6 " pdb=" CB PRO A 6 " both_signs ideal model delta sigma weight residual False 2.72 2.58 0.14 2.00e-01 2.50e+01 4.67e-01 chirality pdb=" CA PRO A 126 " pdb=" N PRO A 126 " pdb=" C PRO A 126 " pdb=" CB PRO A 126 " both_signs ideal model delta sigma weight residual False 2.72 2.59 0.12 2.00e-01 2.50e+01 3.82e-01 chirality pdb=" CA PHE A 135 " pdb=" N PHE A 135 " pdb=" C PHE A 135 " pdb=" CB PHE A 135 " both_signs ideal model delta sigma weight residual False 2.51 2.39 0.12 2.00e-01 2.50e+01 3.42e-01 ... (remaining 267 not shown) Planarity restraints: 284 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 197 " 0.053 5.00e-02 4.00e+02 8.09e-02 1.05e+01 pdb=" N PRO A 198 " -0.140 5.00e-02 4.00e+02 pdb=" CA PRO A 198 " 0.042 5.00e-02 4.00e+02 pdb=" CD PRO A 198 " 0.045 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 147 " 0.029 5.00e-02 4.00e+02 4.38e-02 3.07e+00 pdb=" N PRO A 148 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO A 148 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 148 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 135 " 0.009 2.00e-02 2.50e+03 8.99e-03 1.42e+00 pdb=" CG PHE A 135 " -0.021 2.00e-02 2.50e+03 pdb=" CD1 PHE A 135 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 PHE A 135 " 0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE A 135 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE A 135 " -0.000 2.00e-02 2.50e+03 pdb=" CZ PHE A 135 " 0.000 2.00e-02 2.50e+03 ... (remaining 281 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.84: 618 2.84 - 3.35: 1561 3.35 - 3.87: 2505 3.87 - 4.38: 2985 4.38 - 4.90: 4693 Nonbonded interactions: 12362 Sorted by model distance: nonbonded pdb=" O ALA A 90 " pdb=" OG SER A 91 " model vdw 2.325 3.040 nonbonded pdb=" O ASP A 61 " pdb=" ND2 ASN A 118 " model vdw 2.329 3.120 nonbonded pdb=" O SER A 185 " pdb=" OG1 THR A 189 " model vdw 2.332 3.040 nonbonded pdb=" NH2 ARG A 96 " pdb=" OP2 U R 44 " model vdw 2.356 3.120 nonbonded pdb=" N ASP A 134 " pdb=" OD1 ASP A 134 " model vdw 2.402 3.120 ... (remaining 12357 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: 0.370 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: 0.020 Set scattering table: 0.020 Process input model: 9.930 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:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 13.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.092 1646 Z= 0.502 Angle : 0.816 8.590 2268 Z= 0.540 Chirality : 0.044 0.137 270 Planarity : 0.006 0.081 284 Dihedral : 18.380 85.206 623 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.64 % Favored : 90.36 % Rotamer: Outliers : 6.10 % Allowed : 20.12 % Favored : 73.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.55 % 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: -4.47 (0.46), residues: 197 helix: -3.17 (0.38), residues: 88 sheet: None (None), residues: 0 loop : -2.84 (0.49), residues: 109 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 107 HIS 0.001 0.001 HIS A 19 PHE 0.021 0.002 PHE A 135 TYR 0.012 0.003 TYR A 67 ARG 0.002 0.001 ARG A 160 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 25 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 15 time to evaluate : 0.181 Fit side-chains REVERT: A 43 VAL cc_start: 0.8749 (OUTLIER) cc_final: 0.8498 (t) outliers start: 10 outliers final: 3 residues processed: 25 average time/residue: 0.0931 time to fit residues: 2.9407 Evaluate side-chains 11 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 7 time to evaluate : 0.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 196 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 16 optimal weight: 9.9990 chunk 14 optimal weight: 20.0000 chunk 7 optimal weight: 2.9990 chunk 4 optimal weight: 10.0000 chunk 9 optimal weight: 9.9990 chunk 5 optimal weight: 8.9990 chunk 11 optimal weight: 30.0000 chunk 17 optimal weight: 20.0000 chunk 18 optimal weight: 0.0270 chunk 15 optimal weight: 20.0000 chunk 13 optimal weight: 2.9990 overall best weight: 5.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN A 30 GLN A 83 GLN A 146 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.045281 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3134 r_free = 0.3134 target = 0.039222 restraints weight = 14954.992| |-----------------------------------------------------------------------------| r_work (start): 0.3113 rms_B_bonded: 3.85 r_work: 0.3047 rms_B_bonded: 4.29 restraints_weight: 0.5000 r_work (final): 0.3047 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8361 moved from start: 0.1993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 1646 Z= 0.194 Angle : 0.598 5.984 2268 Z= 0.309 Chirality : 0.042 0.135 270 Planarity : 0.006 0.076 284 Dihedral : 14.744 80.027 288 Min Nonbonded Distance : 2.521 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.58 % Favored : 94.42 % Rotamer: Outliers : 4.27 % Allowed : 20.12 % Favored : 75.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.16 (0.54), residues: 197 helix: -2.02 (0.50), residues: 87 sheet: None (None), residues: 0 loop : -2.20 (0.55), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 107 HIS 0.000 0.000 HIS A 19 PHE 0.015 0.001 PHE A 135 TYR 0.006 0.001 TYR A 60 ARG 0.002 0.000 ARG A 96 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 16 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 9 time to evaluate : 0.167 Fit side-chains REVERT: A 196 ASN cc_start: 0.8356 (OUTLIER) cc_final: 0.8032 (p0) outliers start: 7 outliers final: 4 residues processed: 16 average time/residue: 0.0745 time to fit residues: 1.6547 Evaluate side-chains 11 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 6 time to evaluate : 0.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 88 VAL Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 196 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 8 optimal weight: 30.0000 chunk 12 optimal weight: 3.9990 chunk 7 optimal weight: 0.9990 chunk 3 optimal weight: 6.9990 chunk 14 optimal weight: 10.0000 chunk 15 optimal weight: 7.9990 chunk 18 optimal weight: 0.0870 chunk 16 optimal weight: 0.7980 chunk 9 optimal weight: 20.0000 chunk 13 optimal weight: 6.9990 chunk 17 optimal weight: 0.0470 overall best weight: 1.1860 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.045427 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.039581 restraints weight = 15348.999| |-----------------------------------------------------------------------------| r_work (start): 0.3154 rms_B_bonded: 3.76 r_work: 0.3092 rms_B_bonded: 4.20 restraints_weight: 0.5000 r_work (final): 0.3092 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.2751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 1646 Z= 0.140 Angle : 0.552 7.015 2268 Z= 0.280 Chirality : 0.039 0.122 270 Planarity : 0.005 0.065 284 Dihedral : 13.613 74.033 287 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 3.66 % Allowed : 23.17 % Favored : 73.17 % 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: -2.26 (0.56), residues: 197 helix: -1.10 (0.57), residues: 84 sheet: None (None), residues: 0 loop : -1.85 (0.54), residues: 113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 119 HIS 0.001 0.001 HIS A 19 PHE 0.012 0.001 PHE A 135 TYR 0.005 0.001 TYR A 60 ARG 0.002 0.000 ARG A 96 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 16 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 10 time to evaluate : 0.186 Fit side-chains revert: symmetry clash outliers start: 6 outliers final: 5 residues processed: 16 average time/residue: 0.0890 time to fit residues: 1.9282 Evaluate side-chains 11 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 6 time to evaluate : 0.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 83 GLN Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 196 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 16 optimal weight: 8.9990 chunk 15 optimal weight: 20.0000 chunk 2 optimal weight: 0.9990 chunk 18 optimal weight: 0.2980 chunk 9 optimal weight: 5.9990 chunk 3 optimal weight: 6.9990 chunk 17 optimal weight: 7.9990 chunk 5 optimal weight: 7.9990 chunk 12 optimal weight: 10.0000 chunk 8 optimal weight: 8.9990 chunk 1 optimal weight: 0.0370 overall best weight: 2.8664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.044969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.038966 restraints weight = 14949.019| |-----------------------------------------------------------------------------| r_work (start): 0.3129 rms_B_bonded: 3.82 r_work: 0.3061 rms_B_bonded: 4.29 restraints_weight: 0.5000 r_work (final): 0.3061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.2896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 1646 Z= 0.144 Angle : 0.525 5.852 2268 Z= 0.268 Chirality : 0.039 0.113 270 Planarity : 0.005 0.062 284 Dihedral : 13.338 72.022 287 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 3.05 % Allowed : 26.22 % Favored : 70.73 % 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: -1.78 (0.59), residues: 197 helix: -0.64 (0.59), residues: 84 sheet: None (None), residues: 0 loop : -1.64 (0.56), residues: 113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP A 119 HIS 0.001 0.001 HIS A 19 PHE 0.010 0.001 PHE A 135 TYR 0.006 0.001 TYR A 60 ARG 0.001 0.000 ARG A 96 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 8 time to evaluate : 0.162 Fit side-chains revert: symmetry clash REVERT: A 128 GLU cc_start: 0.8221 (pm20) cc_final: 0.7999 (pm20) outliers start: 5 outliers final: 4 residues processed: 13 average time/residue: 0.0956 time to fit residues: 1.6705 Evaluate side-chains 11 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 7 time to evaluate : 0.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 196 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 17 optimal weight: 30.0000 chunk 18 optimal weight: 8.9990 chunk 4 optimal weight: 9.9990 chunk 11 optimal weight: 7.9990 chunk 7 optimal weight: 20.0000 chunk 14 optimal weight: 1.9990 chunk 12 optimal weight: 0.0980 chunk 16 optimal weight: 10.0000 chunk 15 optimal weight: 9.9990 chunk 9 optimal weight: 20.0000 chunk 1 optimal weight: 8.9990 overall best weight: 5.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.044651 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3118 r_free = 0.3118 target = 0.038404 restraints weight = 14921.824| |-----------------------------------------------------------------------------| r_work (start): 0.3101 rms_B_bonded: 3.95 r_work: 0.3029 rms_B_bonded: 4.41 restraints_weight: 0.5000 r_work (final): 0.3029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8370 moved from start: 0.2929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 1646 Z= 0.183 Angle : 0.528 4.628 2268 Z= 0.275 Chirality : 0.041 0.137 270 Planarity : 0.005 0.062 284 Dihedral : 13.234 71.774 287 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 4.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.58 % Favored : 94.42 % Rotamer: Outliers : 4.27 % Allowed : 24.39 % Favored : 71.34 % 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: -1.42 (0.62), residues: 197 helix: -0.45 (0.61), residues: 86 sheet: None (None), residues: 0 loop : -1.35 (0.60), residues: 111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.000 0.000 HIS A 19 PHE 0.012 0.001 PHE A 172 TYR 0.006 0.001 TYR A 60 ARG 0.001 0.000 ARG A 96 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 15 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 8 time to evaluate : 0.169 Fit side-chains revert: symmetry clash outliers start: 7 outliers final: 6 residues processed: 15 average time/residue: 0.0788 time to fit residues: 1.6490 Evaluate side-chains 12 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 6 time to evaluate : 0.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 83 GLN Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 152 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 17 optimal weight: 40.0000 chunk 9 optimal weight: 10.0000 chunk 16 optimal weight: 6.9990 chunk 7 optimal weight: 40.0000 chunk 4 optimal weight: 4.9990 chunk 8 optimal weight: 20.0000 chunk 12 optimal weight: 20.0000 chunk 15 optimal weight: 8.9990 chunk 1 optimal weight: 40.0000 chunk 2 optimal weight: 50.0000 chunk 3 optimal weight: 10.0000 overall best weight: 8.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.044416 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.038284 restraints weight = 15262.122| |-----------------------------------------------------------------------------| r_work (start): 0.3090 rms_B_bonded: 3.85 r_work: 0.3019 rms_B_bonded: 4.36 restraints_weight: 0.5000 r_work (final): 0.3019 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.3020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 1646 Z= 0.236 Angle : 0.563 6.020 2268 Z= 0.296 Chirality : 0.042 0.148 270 Planarity : 0.005 0.061 284 Dihedral : 13.197 72.671 285 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 3.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 4.27 % Allowed : 25.00 % Favored : 70.73 % 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: -1.23 (0.63), residues: 197 helix: -0.46 (0.60), residues: 87 sheet: None (None), residues: 0 loop : -1.08 (0.63), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.000 0.000 HIS A 19 PHE 0.019 0.002 PHE A 172 TYR 0.006 0.001 TYR A 60 ARG 0.002 0.001 ARG A 160 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 16 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 9 time to evaluate : 0.164 Fit side-chains outliers start: 7 outliers final: 5 residues processed: 16 average time/residue: 0.1255 time to fit residues: 2.5146 Evaluate side-chains 12 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 7 time to evaluate : 0.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 83 GLN Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 139 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 8 optimal weight: 20.0000 chunk 3 optimal weight: 8.9990 chunk 12 optimal weight: 3.9990 chunk 15 optimal weight: 5.9990 chunk 1 optimal weight: 30.0000 chunk 5 optimal weight: 8.9990 chunk 10 optimal weight: 6.9990 chunk 6 optimal weight: 40.0000 chunk 11 optimal weight: 6.9990 chunk 0 optimal weight: 40.0000 chunk 2 optimal weight: 40.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN A 118 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.044668 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3113 r_free = 0.3113 target = 0.038317 restraints weight = 15018.541| |-----------------------------------------------------------------------------| r_work (start): 0.3090 rms_B_bonded: 3.89 r_work: 0.3019 rms_B_bonded: 4.44 restraints_weight: 0.5000 r_work (final): 0.3019 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.3308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 1646 Z= 0.220 Angle : 0.590 6.646 2268 Z= 0.305 Chirality : 0.042 0.142 270 Planarity : 0.005 0.061 284 Dihedral : 13.196 72.582 285 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.58 % Favored : 94.42 % Rotamer: Outliers : 3.05 % Allowed : 29.27 % Favored : 67.68 % 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: -1.06 (0.63), residues: 197 helix: -0.41 (0.61), residues: 87 sheet: None (None), residues: 0 loop : -0.89 (0.63), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.000 0.000 HIS A 19 PHE 0.015 0.001 PHE A 172 TYR 0.007 0.001 TYR A 60 ARG 0.001 0.000 ARG A 160 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 8 time to evaluate : 0.184 Fit side-chains outliers start: 5 outliers final: 5 residues processed: 13 average time/residue: 0.1283 time to fit residues: 2.1703 Evaluate side-chains 12 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 7 time to evaluate : 0.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 83 GLN Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 139 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 14 optimal weight: 3.9990 chunk 13 optimal weight: 5.9990 chunk 0 optimal weight: 50.0000 chunk 15 optimal weight: 6.9990 chunk 4 optimal weight: 30.0000 chunk 11 optimal weight: 30.0000 chunk 2 optimal weight: 6.9990 chunk 3 optimal weight: 20.0000 chunk 9 optimal weight: 7.9990 chunk 6 optimal weight: 30.0000 chunk 5 optimal weight: 5.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.044581 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.038424 restraints weight = 15011.604| |-----------------------------------------------------------------------------| r_work (start): 0.3088 rms_B_bonded: 3.82 r_work: 0.3018 rms_B_bonded: 4.33 restraints_weight: 0.5000 r_work (final): 0.3018 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8400 moved from start: 0.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 1646 Z= 0.206 Angle : 0.577 6.773 2268 Z= 0.301 Chirality : 0.041 0.136 270 Planarity : 0.005 0.062 284 Dihedral : 13.150 72.310 285 Min Nonbonded Distance : 2.521 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 3.66 % Allowed : 28.05 % Favored : 68.29 % 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: -0.94 (0.63), residues: 197 helix: -0.36 (0.60), residues: 87 sheet: None (None), residues: 0 loop : -0.78 (0.64), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.000 0.000 HIS A 19 PHE 0.013 0.001 PHE A 172 TYR 0.007 0.001 TYR A 60 ARG 0.001 0.000 ARG A 160 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 14 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 8 time to evaluate : 0.171 Fit side-chains outliers start: 6 outliers final: 5 residues processed: 14 average time/residue: 0.0797 time to fit residues: 1.5592 Evaluate side-chains 12 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 7 time to evaluate : 0.154 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 83 GLN Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 139 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 6 optimal weight: 8.9990 chunk 5 optimal weight: 8.9990 chunk 7 optimal weight: 6.9990 chunk 12 optimal weight: 5.9990 chunk 14 optimal weight: 30.0000 chunk 3 optimal weight: 5.9990 chunk 18 optimal weight: 9.9990 chunk 0 optimal weight: 50.0000 chunk 16 optimal weight: 8.9990 chunk 2 optimal weight: 0.7980 chunk 4 optimal weight: 8.9990 overall best weight: 5.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.044610 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3115 r_free = 0.3115 target = 0.038439 restraints weight = 15459.451| |-----------------------------------------------------------------------------| r_work (start): 0.3093 rms_B_bonded: 3.87 r_work: 0.3021 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.3440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 1646 Z= 0.209 Angle : 0.588 7.067 2268 Z= 0.303 Chirality : 0.042 0.131 270 Planarity : 0.005 0.062 284 Dihedral : 13.102 72.011 285 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 2.44 % Allowed : 30.49 % Favored : 67.07 % 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: -0.69 (0.64), residues: 197 helix: 0.01 (0.61), residues: 84 sheet: None (None), residues: 0 loop : -0.78 (0.63), residues: 113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.000 0.000 HIS A 19 PHE 0.012 0.001 PHE A 172 TYR 0.007 0.001 TYR A 60 ARG 0.001 0.000 ARG A 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 7 time to evaluate : 0.184 Fit side-chains outliers start: 4 outliers final: 3 residues processed: 11 average time/residue: 0.0920 time to fit residues: 1.4185 Evaluate side-chains 9 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 6 time to evaluate : 0.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 139 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 9 optimal weight: 20.0000 chunk 6 optimal weight: 8.9990 chunk 18 optimal weight: 7.9990 chunk 10 optimal weight: 0.8980 chunk 2 optimal weight: 3.9990 chunk 8 optimal weight: 9.9990 chunk 7 optimal weight: 9.9990 chunk 5 optimal weight: 6.9990 chunk 12 optimal weight: 9.9990 chunk 15 optimal weight: 5.9990 chunk 13 optimal weight: 5.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.044759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.038641 restraints weight = 15407.299| |-----------------------------------------------------------------------------| r_work (start): 0.3107 rms_B_bonded: 3.83 r_work: 0.3033 rms_B_bonded: 4.45 restraints_weight: 0.5000 r_work (final): 0.3033 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.3592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 1646 Z= 0.193 Angle : 0.578 6.760 2268 Z= 0.296 Chirality : 0.041 0.125 270 Planarity : 0.005 0.062 284 Dihedral : 13.004 70.864 285 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 1.83 % Allowed : 31.71 % Favored : 66.46 % 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: -0.59 (0.64), residues: 197 helix: 0.03 (0.62), residues: 84 sheet: None (None), residues: 0 loop : -0.67 (0.63), residues: 113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.001 0.000 HIS A 19 PHE 0.011 0.001 PHE A 172 TYR 0.007 0.001 TYR A 60 ARG 0.001 0.000 ARG A 96 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 394 Ramachandran restraints generated. 197 Oldfield, 0 Emsley, 197 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 9 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 6 time to evaluate : 0.182 Fit side-chains outliers start: 3 outliers final: 3 residues processed: 9 average time/residue: 0.0806 time to fit residues: 1.1638 Evaluate side-chains 9 residues out of total 165 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 6 time to evaluate : 0.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain A residue 139 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 19 random chunks: chunk 1 optimal weight: 3.9990 chunk 18 optimal weight: 0.8980 chunk 12 optimal weight: 2.9990 chunk 15 optimal weight: 7.9990 chunk 7 optimal weight: 7.9990 chunk 2 optimal weight: 0.0770 chunk 16 optimal weight: 6.9990 chunk 4 optimal weight: 10.0000 chunk 17 optimal weight: 7.9990 chunk 8 optimal weight: 8.9990 chunk 14 optimal weight: 50.0000 overall best weight: 2.9944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.044831 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3138 r_free = 0.3138 target = 0.038838 restraints weight = 15649.766| |-----------------------------------------------------------------------------| r_work (start): 0.3116 rms_B_bonded: 3.85 r_work: 0.3045 rms_B_bonded: 4.45 restraints_weight: 0.5000 r_work (final): 0.3045 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.3783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 1646 Z= 0.166 Angle : 0.565 6.510 2268 Z= 0.287 Chirality : 0.040 0.121 270 Planarity : 0.005 0.062 284 Dihedral : 12.841 69.036 285 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 1.83 % Allowed : 31.71 % Favored : 66.46 % 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: -0.47 (0.63), residues: 197 helix: 0.01 (0.64), residues: 83 sheet: None (None), residues: 0 loop : -0.49 (0.61), residues: 114 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.001 0.001 HIS A 19 PHE 0.011 0.001 PHE A 135 TYR 0.007 0.001 TYR A 60 ARG 0.001 0.000 ARG A 96 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1167.52 seconds wall clock time: 21 minutes 43.86 seconds (1303.86 seconds total)