Starting phenix.real_space_refine on Sun Mar 10 14:45:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jlx_36407/03_2024/8jlx_36407.pdb" } resolution = 3.0 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= 0.051 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: 4 Type Number sf(0) Gaussians S 22 5.16 5 C 1417 2.51 5 N 382 2.21 5 O 456 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H GLU 57": "OE1" <-> "OE2" Residue "H TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 105": "OD1" <-> "OD2" Residue "L TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 2277 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 539 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 539 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 5, 'TRANS': 63} Chain breaks: 1 Chain: "H" Number of atoms: 907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 907 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 114} Chain: "L" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 102} Time building chain proxies: 1.91, per 1000 atoms: 0.84 Number of scatterers: 2277 At special positions: 0 Unit cell: (52.25, 69.35, 89.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 22 16.00 O 456 8.00 N 382 7.00 C 1417 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS A1165 " - pdb=" SG CYS A1198 " distance=2.03 Simple disulfide: pdb=" SG CYS A1169 " - pdb=" SG CYS A1205 " distance=2.03 Simple disulfide: pdb=" SG CYS A1173 " - pdb=" SG CYS A1207 " distance=2.03 Simple disulfide: pdb=" SG CYS A1175 " - pdb=" SG CYS A1180 " distance=2.03 Simple disulfide: pdb=" SG CYS A1193 " - pdb=" SG CYS A1360 " distance=2.03 Simple disulfide: pdb=" SG CYS A1208 " - pdb=" SG CYS A1368 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.88 Conformation dependent library (CDL) restraints added in 439.8 milliseconds 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 532 Finding SS restraints... Secondary structure from input PDB file: 3 helices and 8 sheets defined 4.8% alpha, 39.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.25 Creating SS restraints... Processing helix chain 'H' and resid 62 through 65 Processing helix chain 'H' and resid 87 through 91 removed outlier: 3.711A pdb=" N SER H 91 " --> pdb=" O SER H 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.703A pdb=" N ILE L 83 " --> pdb=" O GLN L 80 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 1162 through 1164 Processing sheet with id=AA2, first strand: chain 'A' and resid 1356 through 1359 Processing sheet with id=AA3, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AA4, first strand: chain 'H' and resid 10 through 12 removed outlier: 5.071A pdb=" N ALA H 33 " --> pdb=" O GLY H 99 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N THR H 34 " --> pdb=" O VAL H 50 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N VAL H 50 " --> pdb=" O THR H 34 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N TRP H 36 " --> pdb=" O ILE H 48 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.737A pdb=" N CYS H 96 " --> pdb=" O TRP H 107 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N TRP H 107 " --> pdb=" O CYS H 96 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N ASN H 98 " --> pdb=" O ASP H 105 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'L' and resid 4 through 6 Processing sheet with id=AA7, first strand: chain 'L' and resid 10 through 12 Processing sheet with id=AA8, first strand: chain 'L' and resid 53 through 54 removed outlier: 6.450A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N TYR L 49 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU L 33 " --> pdb=" O TYR L 49 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR L 97 " --> pdb=" O GLN L 90 " (cutoff:3.500A) 86 hydrogen bonds defined for protein. 198 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.48 Time building geometry restraints manager: 0.96 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: 723 1.34 - 1.46: 629 1.46 - 1.58: 955 1.58 - 1.70: 0 1.70 - 1.82: 27 Bond restraints: 2334 Sorted by residual: bond pdb=" CB CYS A1207 " pdb=" SG CYS A1207 " ideal model delta sigma weight residual 1.808 1.775 0.033 3.30e-02 9.18e+02 1.01e+00 bond pdb=" CB CYS A1368 " pdb=" SG CYS A1368 " ideal model delta sigma weight residual 1.808 1.776 0.032 3.30e-02 9.18e+02 9.58e-01 bond pdb=" C THR L 7 " pdb=" N PRO L 8 " ideal model delta sigma weight residual 1.334 1.352 -0.019 2.34e-02 1.83e+03 6.32e-01 bond pdb=" CG GLU H 82 " pdb=" CD GLU H 82 " ideal model delta sigma weight residual 1.516 1.497 0.019 2.50e-02 1.60e+03 5.82e-01 bond pdb=" CB CYS A1208 " pdb=" SG CYS A1208 " ideal model delta sigma weight residual 1.808 1.784 0.024 3.30e-02 9.18e+02 5.32e-01 ... (remaining 2329 not shown) Histogram of bond angle deviations from ideal: 99.99 - 106.81: 66 106.81 - 113.64: 1262 113.64 - 120.46: 825 120.46 - 127.28: 984 127.28 - 134.10: 36 Bond angle restraints: 3173 Sorted by residual: angle pdb=" N THR L 7 " pdb=" CA THR L 7 " pdb=" C THR L 7 " ideal model delta sigma weight residual 109.81 115.61 -5.80 2.21e+00 2.05e-01 6.90e+00 angle pdb=" C ASP A1364 " pdb=" N TRP A1365 " pdb=" CA TRP A1365 " ideal model delta sigma weight residual 121.80 127.09 -5.29 2.44e+00 1.68e-01 4.70e+00 angle pdb=" CA THR L 7 " pdb=" C THR L 7 " pdb=" N PRO L 8 " ideal model delta sigma weight residual 118.44 121.84 -3.40 1.59e+00 3.96e-01 4.56e+00 angle pdb=" N PRO H 14 " pdb=" CA PRO H 14 " pdb=" C PRO H 14 " ideal model delta sigma weight residual 110.50 113.83 -3.33 1.57e+00 4.06e-01 4.49e+00 angle pdb=" CA CYS A1368 " pdb=" CB CYS A1368 " pdb=" SG CYS A1368 " ideal model delta sigma weight residual 114.40 119.26 -4.86 2.30e+00 1.89e-01 4.47e+00 ... (remaining 3168 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.88: 1233 16.88 - 33.76: 107 33.76 - 50.63: 24 50.63 - 67.51: 4 67.51 - 84.38: 8 Dihedral angle restraints: 1376 sinusoidal: 537 harmonic: 839 Sorted by residual: dihedral pdb=" CB CYS A1175 " pdb=" SG CYS A1175 " pdb=" SG CYS A1180 " pdb=" CB CYS A1180 " ideal model delta sinusoidal sigma weight residual -86.00 -15.17 -70.83 1 1.00e+01 1.00e-02 6.45e+01 dihedral pdb=" CB CYS A1208 " pdb=" SG CYS A1208 " pdb=" SG CYS A1368 " pdb=" CB CYS A1368 " ideal model delta sinusoidal sigma weight residual 93.00 162.79 -69.79 1 1.00e+01 1.00e-02 6.28e+01 dihedral pdb=" CB CYS A1169 " pdb=" SG CYS A1169 " pdb=" SG CYS A1205 " pdb=" CB CYS A1205 " ideal model delta sinusoidal sigma weight residual 93.00 41.08 51.92 1 1.00e+01 1.00e-02 3.68e+01 ... (remaining 1373 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 243 0.045 - 0.091: 68 0.091 - 0.136: 25 0.136 - 0.182: 2 0.182 - 0.227: 2 Chirality restraints: 340 Sorted by residual: chirality pdb=" CB ILE H 51 " pdb=" CA ILE H 51 " pdb=" CG1 ILE H 51 " pdb=" CG2 ILE H 51 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CA THR L 7 " pdb=" N THR L 7 " pdb=" C THR L 7 " pdb=" CB THR L 7 " both_signs ideal model delta sigma weight residual False 2.53 2.30 0.23 2.00e-01 2.50e+01 1.28e+00 chirality pdb=" CA ILE L 75 " pdb=" N ILE L 75 " pdb=" C ILE L 75 " pdb=" CB ILE L 75 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.12e-01 ... (remaining 337 not shown) Planarity restraints: 402 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR L 7 " -0.038 5.00e-02 4.00e+02 5.72e-02 5.24e+00 pdb=" N PRO L 8 " 0.099 5.00e-02 4.00e+02 pdb=" CA PRO L 8 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO L 8 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL L 58 " 0.022 5.00e-02 4.00e+02 3.34e-02 1.78e+00 pdb=" N PRO L 59 " -0.058 5.00e-02 4.00e+02 pdb=" CA PRO L 59 " 0.017 5.00e-02 4.00e+02 pdb=" CD PRO L 59 " 0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP A1160 " -0.021 5.00e-02 4.00e+02 3.15e-02 1.59e+00 pdb=" N PRO A1161 " 0.055 5.00e-02 4.00e+02 pdb=" CA PRO A1161 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO A1161 " -0.017 5.00e-02 4.00e+02 ... (remaining 399 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 442 2.78 - 3.31: 2014 3.31 - 3.84: 3555 3.84 - 4.37: 4331 4.37 - 4.90: 7602 Nonbonded interactions: 17944 Sorted by model distance: nonbonded pdb=" NE2 GLN H 6 " pdb=" O TYR H 94 " model vdw 2.247 2.520 nonbonded pdb=" O VAL H 50 " pdb=" OG1 THR H 58 " model vdw 2.258 2.440 nonbonded pdb=" NE1 TRP A1197 " pdb=" OD2 ASP H 31 " model vdw 2.302 2.520 nonbonded pdb=" O PRO L 8 " pdb=" OG1 THR L 102 " model vdw 2.308 2.440 nonbonded pdb=" O ASP L 82 " pdb=" OH TYR L 86 " model vdw 2.320 2.440 ... (remaining 17939 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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: 2.470 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 12.080 Check model and map are aligned: 0.030 Set scattering table: 0.020 Process input model: 11.460 Find NCS groups from input model: 0.050 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:11.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6989 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 2334 Z= 0.280 Angle : 0.746 6.127 3173 Z= 0.397 Chirality : 0.050 0.227 340 Planarity : 0.005 0.057 402 Dihedral : 14.315 84.384 820 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.93 % Favored : 88.07 % 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: -2.27 (0.47), residues: 285 helix: None (None), residues: 0 sheet: -0.85 (0.42), residues: 141 loop : -2.20 (0.49), residues: 144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A1199 HIS 0.002 0.001 HIS L 55 PHE 0.005 0.001 PHE L 87 TYR 0.015 0.002 TYR A1358 ARG 0.004 0.001 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 58 time to evaluate : 0.275 Fit side-chains revert: symmetry clash REVERT: H 5 GLN cc_start: 0.6809 (mt0) cc_final: 0.6563 (mt0) outliers start: 0 outliers final: 0 residues processed: 58 average time/residue: 0.9599 time to fit residues: 57.1842 Evaluate side-chains 41 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 41 time to evaluate : 0.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 22 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 6 optimal weight: 0.5980 chunk 13 optimal weight: 1.9990 chunk 10 optimal weight: 0.9980 chunk 21 optimal weight: 0.8980 chunk 8 optimal weight: 0.6980 chunk 12 optimal weight: 0.6980 chunk 15 optimal weight: 1.9990 chunk 24 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 109 GLN L 6 GLN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 moved from start: 0.1145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 2334 Z= 0.293 Angle : 0.716 6.796 3173 Z= 0.377 Chirality : 0.048 0.195 340 Planarity : 0.005 0.036 402 Dihedral : 5.708 19.698 319 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.18 % Favored : 89.82 % Rotamer: Outliers : 5.88 % Allowed : 14.51 % Favored : 79.61 % 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: -2.15 (0.48), residues: 285 helix: None (None), residues: 0 sheet: -0.79 (0.41), residues: 149 loop : -2.14 (0.51), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP H 36 HIS 0.001 0.001 HIS L 55 PHE 0.006 0.001 PHE L 87 TYR 0.017 0.002 TYR A1358 ARG 0.008 0.001 ARG A1192 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 45 time to evaluate : 0.245 Fit side-chains revert: symmetry clash REVERT: H 5 GLN cc_start: 0.6867 (mt0) cc_final: 0.6555 (mt0) REVERT: L 38 GLN cc_start: 0.8048 (OUTLIER) cc_final: 0.7592 (tt0) outliers start: 15 outliers final: 8 residues processed: 52 average time/residue: 0.9825 time to fit residues: 52.5048 Evaluate side-chains 50 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 41 time to evaluate : 0.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 13 optimal weight: 2.9990 chunk 7 optimal weight: 2.9990 chunk 20 optimal weight: 0.6980 chunk 16 optimal weight: 0.9990 chunk 6 optimal weight: 0.6980 chunk 24 optimal weight: 2.9990 chunk 26 optimal weight: 0.9980 chunk 21 optimal weight: 0.6980 chunk 8 optimal weight: 0.9980 chunk 19 optimal weight: 1.9990 chunk 18 optimal weight: 0.5980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 109 GLN L 34 ASN L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7088 moved from start: 0.1337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 2334 Z= 0.288 Angle : 0.709 7.205 3173 Z= 0.371 Chirality : 0.048 0.184 340 Planarity : 0.005 0.040 402 Dihedral : 5.681 19.171 319 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.53 % Favored : 89.47 % Rotamer: Outliers : 5.88 % Allowed : 17.25 % Favored : 76.86 % 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 (0.48), residues: 285 helix: None (None), residues: 0 sheet: -0.79 (0.42), residues: 149 loop : -2.12 (0.51), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP H 36 HIS 0.001 0.001 HIS L 55 PHE 0.005 0.001 PHE L 87 TYR 0.017 0.002 TYR A1358 ARG 0.009 0.001 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 48 time to evaluate : 0.266 Fit side-chains revert: symmetry clash REVERT: H 5 GLN cc_start: 0.6863 (mt0) cc_final: 0.6510 (mt0) REVERT: L 38 GLN cc_start: 0.8291 (OUTLIER) cc_final: 0.7713 (tt0) outliers start: 15 outliers final: 9 residues processed: 55 average time/residue: 0.8460 time to fit residues: 47.9631 Evaluate side-chains 53 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 43 time to evaluate : 0.265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 12 optimal weight: 0.2980 chunk 2 optimal weight: 0.6980 chunk 11 optimal weight: 0.0670 chunk 16 optimal weight: 0.9990 chunk 24 optimal weight: 1.9990 chunk 26 optimal weight: 0.9980 chunk 23 optimal weight: 0.9980 chunk 7 optimal weight: 2.9990 chunk 21 optimal weight: 0.6980 chunk 14 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 109 GLN L 3 GLN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7066 moved from start: 0.1436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 2334 Z= 0.233 Angle : 0.671 7.156 3173 Z= 0.352 Chirality : 0.046 0.173 340 Planarity : 0.005 0.043 402 Dihedral : 5.493 19.494 319 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.82 % Favored : 90.18 % Rotamer: Outliers : 7.06 % Allowed : 17.65 % Favored : 75.29 % 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: -2.06 (0.48), residues: 285 helix: None (None), residues: 0 sheet: -0.71 (0.42), residues: 147 loop : -2.09 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 36 HIS 0.001 0.000 HIS L 55 PHE 0.005 0.001 PHE L 87 TYR 0.015 0.002 TYR A1358 ARG 0.009 0.001 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 49 time to evaluate : 0.266 Fit side-chains revert: symmetry clash REVERT: H 5 GLN cc_start: 0.6857 (mt0) cc_final: 0.6494 (mt0) REVERT: H 63 LYS cc_start: 0.7228 (OUTLIER) cc_final: 0.7025 (mmtt) REVERT: L 38 GLN cc_start: 0.8141 (OUTLIER) cc_final: 0.7641 (tt0) outliers start: 18 outliers final: 9 residues processed: 61 average time/residue: 0.8396 time to fit residues: 52.7761 Evaluate side-chains 56 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 45 time to evaluate : 0.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 63 LYS Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 3 GLN Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 19 optimal weight: 0.6980 chunk 10 optimal weight: 1.9990 chunk 22 optimal weight: 0.9980 chunk 18 optimal weight: 0.9980 chunk 0 optimal weight: 1.9990 chunk 13 optimal weight: 0.0270 chunk 23 optimal weight: 1.9990 chunk 6 optimal weight: 0.9980 chunk 8 optimal weight: 0.5980 chunk 5 optimal weight: 0.0870 chunk 15 optimal weight: 1.9990 overall best weight: 0.4816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN L 3 GLN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7052 moved from start: 0.1635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2334 Z= 0.214 Angle : 0.672 7.232 3173 Z= 0.346 Chirality : 0.047 0.221 340 Planarity : 0.005 0.044 402 Dihedral : 5.387 19.061 319 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.18 % Favored : 89.82 % Rotamer: Outliers : 6.67 % Allowed : 20.39 % Favored : 72.94 % 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: -2.08 (0.48), residues: 285 helix: None (None), residues: 0 sheet: -0.62 (0.43), residues: 141 loop : -2.20 (0.48), residues: 144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1199 HIS 0.001 0.000 HIS H 41 PHE 0.005 0.001 PHE L 87 TYR 0.014 0.002 TYR A1358 ARG 0.010 0.001 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 46 time to evaluate : 0.287 Fit side-chains REVERT: L 38 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7656 (tt0) outliers start: 17 outliers final: 10 residues processed: 58 average time/residue: 0.7898 time to fit residues: 47.4245 Evaluate side-chains 54 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 43 time to evaluate : 0.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 6 optimal weight: 0.9990 chunk 26 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 12 optimal weight: 0.8980 chunk 2 optimal weight: 1.9990 chunk 8 optimal weight: 0.6980 chunk 13 optimal weight: 0.6980 chunk 25 optimal weight: 1.9990 chunk 14 optimal weight: 0.9980 chunk 19 optimal weight: 0.6980 chunk 16 optimal weight: 0.6980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.1718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 2334 Z= 0.290 Angle : 0.715 7.070 3173 Z= 0.373 Chirality : 0.048 0.178 340 Planarity : 0.006 0.044 402 Dihedral : 5.738 20.202 319 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 12.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.88 % Favored : 89.12 % Rotamer: Outliers : 7.84 % Allowed : 20.78 % Favored : 71.37 % 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: -2.07 (0.49), residues: 285 helix: None (None), residues: 0 sheet: -0.72 (0.42), residues: 147 loop : -2.09 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 36 HIS 0.001 0.001 HIS L 55 PHE 0.006 0.001 PHE L 87 TYR 0.017 0.002 TYR A1358 ARG 0.012 0.002 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 43 time to evaluate : 0.271 Fit side-chains REVERT: H 5 GLN cc_start: 0.6901 (mt0) cc_final: 0.6529 (mt0) REVERT: L 38 GLN cc_start: 0.8182 (OUTLIER) cc_final: 0.7682 (tt0) outliers start: 20 outliers final: 12 residues processed: 57 average time/residue: 0.8334 time to fit residues: 49.0153 Evaluate side-chains 55 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 42 time to evaluate : 0.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1203 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 15 optimal weight: 1.9990 chunk 12 optimal weight: 0.9990 chunk 16 optimal weight: 0.7980 chunk 10 optimal weight: 0.9980 chunk 7 optimal weight: 2.9990 chunk 5 optimal weight: 0.7980 chunk 17 optimal weight: 1.9990 chunk 2 optimal weight: 0.7980 chunk 20 optimal weight: 0.8980 chunk 23 optimal weight: 0.9980 chunk 24 optimal weight: 0.6980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7102 moved from start: 0.1813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 2334 Z= 0.307 Angle : 0.723 7.042 3173 Z= 0.378 Chirality : 0.048 0.174 340 Planarity : 0.006 0.048 402 Dihedral : 5.889 19.936 319 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.53 % Favored : 89.47 % Rotamer: Outliers : 7.45 % Allowed : 23.92 % Favored : 68.63 % 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: -2.12 (0.49), residues: 285 helix: None (None), residues: 0 sheet: -0.79 (0.42), residues: 147 loop : -2.09 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 36 HIS 0.001 0.001 HIS L 55 PHE 0.006 0.001 PHE L 87 TYR 0.017 0.002 TYR A1358 ARG 0.013 0.002 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 43 time to evaluate : 0.308 Fit side-chains REVERT: H 5 GLN cc_start: 0.6842 (mt0) cc_final: 0.6455 (mt0) REVERT: H 74 LYS cc_start: 0.7074 (tppp) cc_final: 0.6850 (ttmt) REVERT: L 38 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7718 (tt0) outliers start: 19 outliers final: 13 residues processed: 56 average time/residue: 0.7480 time to fit residues: 43.3145 Evaluate side-chains 56 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 42 time to evaluate : 0.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1203 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 100 TYR Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 22 optimal weight: 1.9990 chunk 24 optimal weight: 0.5980 chunk 14 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 19 optimal weight: 0.0670 chunk 7 optimal weight: 0.9980 chunk 21 optimal weight: 0.6980 chunk 15 optimal weight: 0.9980 chunk 25 optimal weight: 0.7980 chunk 12 optimal weight: 0.9980 chunk 17 optimal weight: 0.5980 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7073 moved from start: 0.1773 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 2334 Z= 0.238 Angle : 0.684 7.332 3173 Z= 0.357 Chirality : 0.046 0.175 340 Planarity : 0.006 0.055 402 Dihedral : 5.690 19.899 319 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 11.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.58 % Favored : 88.42 % Rotamer: Outliers : 6.27 % Allowed : 24.71 % Favored : 69.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.02 (0.49), residues: 285 helix: None (None), residues: 0 sheet: -0.72 (0.42), residues: 147 loop : -2.03 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1199 HIS 0.001 0.000 HIS L 55 PHE 0.006 0.001 PHE L 87 TYR 0.015 0.002 TYR A1358 ARG 0.014 0.002 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 46 time to evaluate : 0.265 Fit side-chains REVERT: H 5 GLN cc_start: 0.6846 (mt0) cc_final: 0.6454 (mt0) REVERT: L 38 GLN cc_start: 0.8158 (OUTLIER) cc_final: 0.7628 (tt0) outliers start: 16 outliers final: 11 residues processed: 58 average time/residue: 0.8350 time to fit residues: 49.9487 Evaluate side-chains 54 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 42 time to evaluate : 0.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 100 TYR Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 26 optimal weight: 0.6980 chunk 24 optimal weight: 0.5980 chunk 21 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 16 optimal weight: 0.4980 chunk 13 optimal weight: 0.8980 chunk 17 optimal weight: 0.7980 chunk 22 optimal weight: 1.9990 chunk 6 optimal weight: 0.8980 chunk 19 optimal weight: 2.9990 chunk 3 optimal weight: 0.2980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7071 moved from start: 0.1828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 2334 Z= 0.251 Angle : 0.698 7.446 3173 Z= 0.365 Chirality : 0.048 0.321 340 Planarity : 0.006 0.059 402 Dihedral : 5.689 19.529 319 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.23 % Favored : 88.77 % Rotamer: Outliers : 5.88 % Allowed : 25.88 % Favored : 68.24 % 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: -2.02 (0.49), residues: 285 helix: None (None), residues: 0 sheet: -0.70 (0.43), residues: 147 loop : -2.04 (0.50), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A1199 HIS 0.001 0.000 HIS L 55 PHE 0.005 0.001 PHE L 87 TYR 0.015 0.002 TYR A1358 ARG 0.015 0.002 ARG H 13 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 42 time to evaluate : 0.270 Fit side-chains REVERT: L 38 GLN cc_start: 0.8147 (OUTLIER) cc_final: 0.7628 (tt0) outliers start: 15 outliers final: 10 residues processed: 53 average time/residue: 0.8167 time to fit residues: 44.7481 Evaluate side-chains 52 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 41 time to evaluate : 0.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1179 THR Chi-restraints excluded: chain A residue 1196 THR Chi-restraints excluded: chain A residue 1371 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain H residue 100 TYR Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 44 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 5 optimal weight: 0.0970 chunk 21 optimal weight: 0.9990 chunk 8 optimal weight: 0.8980 chunk 22 optimal weight: 0.4980 chunk 2 optimal weight: 0.0570 chunk 3 optimal weight: 0.5980 chunk 18 optimal weight: 0.0030 chunk 1 optimal weight: 0.9990 chunk 15 optimal weight: 0.9980 chunk 24 optimal weight: 0.0000 chunk 14 optimal weight: 0.0970 overall best weight: 0.0508 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN L 6 GLN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6937 moved from start: 0.2233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 2334 Z= 0.152 Angle : 0.617 8.453 3173 Z= 0.316 Chirality : 0.045 0.261 340 Planarity : 0.005 0.056 402 Dihedral : 4.912 19.201 319 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.37 % Favored : 92.63 % Rotamer: Outliers : 2.35 % Allowed : 30.20 % Favored : 67.45 % 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: -1.65 (0.50), residues: 285 helix: None (None), residues: 0 sheet: -0.45 (0.43), residues: 145 loop : -1.79 (0.52), residues: 140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1199 HIS 0.002 0.000 HIS H 35 PHE 0.004 0.001 PHE L 87 TYR 0.010 0.001 TYR A1370 ARG 0.014 0.002 ARG H 13 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 570 Ramachandran restraints generated. 285 Oldfield, 0 Emsley, 285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 47 time to evaluate : 0.288 Fit side-chains REVERT: L 38 GLN cc_start: 0.8087 (OUTLIER) cc_final: 0.7566 (tt0) outliers start: 6 outliers final: 3 residues processed: 52 average time/residue: 0.7998 time to fit residues: 43.0046 Evaluate side-chains 48 residues out of total 255 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 44 time to evaluate : 0.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain L residue 21 ILE Chi-restraints excluded: chain L residue 38 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 18 optimal weight: 2.9990 chunk 0 optimal weight: 1.9990 chunk 17 optimal weight: 1.9990 chunk 16 optimal weight: 0.1980 chunk 15 optimal weight: 0.9990 chunk 10 optimal weight: 0.9980 chunk 9 optimal weight: 0.5980 chunk 26 optimal weight: 0.5980 chunk 25 optimal weight: 1.9990 chunk 4 optimal weight: 0.9990 chunk 3 optimal weight: 0.7980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 55 ASN H 109 GLN ** L 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4108 r_free = 0.4108 target = 0.185012 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3948 r_free = 0.3948 target = 0.169780 restraints weight = 2878.203| |-----------------------------------------------------------------------------| r_work (start): 0.3949 rms_B_bonded: 1.87 r_work: 0.3855 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3735 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.3735 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.2125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 2334 Z= 0.263 Angle : 0.681 7.320 3173 Z= 0.356 Chirality : 0.047 0.272 340 Planarity : 0.005 0.032 402 Dihedral : 5.383 17.658 319 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.18 % Favored : 89.82 % Rotamer: Outliers : 3.14 % Allowed : 29.80 % Favored : 67.06 % 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: -1.92 (0.49), residues: 285 helix: None (None), residues: 0 sheet: -0.63 (0.42), residues: 147 loop : -1.98 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A1185 HIS 0.001 0.001 HIS H 41 PHE 0.006 0.001 PHE L 87 TYR 0.015 0.002 TYR A1358 ARG 0.009 0.001 ARG H 13 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1706.29 seconds wall clock time: 31 minutes 23.28 seconds (1883.28 seconds total)