Starting phenix.real_space_refine on Fri Mar 15 13:24:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zw1_14991/03_2024/7zw1_14991.pdb" } resolution = 3.7 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= 0.007 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 S 35 5.16 5 C 3796 2.51 5 N 1018 2.21 5 O 1075 1.98 5 H 5883 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 237": "OD1" <-> "OD2" Residue "B GLU 135": "OE1" <-> "OE2" Residue "B GLU 259": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 11807 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 5117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 317, 5117 Classifications: {'peptide': 317} Link IDs: {'PTRANS': 11, 'TRANS': 305} Chain: "B" Number of atoms: 4759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 316, 4759 Classifications: {'peptide': 316} Link IDs: {'PTRANS': 19, 'TRANS': 296} Chain: "C" Number of atoms: 1931 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1931 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 3, 'TRANS': 123} Time building chain proxies: 6.03, per 1000 atoms: 0.51 Number of scatterers: 11807 At special positions: 0 Unit cell: (69.536, 120.048, 139.072, 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 35 16.00 O 1075 8.00 N 1018 7.00 C 3796 6.00 H 5883 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS A 165 " - pdb=" SG CYS A 250 " distance=2.03 Simple disulfide: pdb=" SG CYS A 166 " - pdb=" SG CYS A 213 " distance=2.03 Simple disulfide: pdb=" SG CYS A 214 " - pdb=" SG CYS A 222 " distance=2.03 Simple disulfide: pdb=" SG CYS B 168 " - pdb=" SG CYS B 253 " distance=2.03 Simple disulfide: pdb=" SG CYS B 169 " - pdb=" SG CYS B 216 " distance=2.03 Simple disulfide: pdb=" SG CYS B 217 " - pdb=" SG CYS B 225 " distance=2.03 Simple disulfide: pdb=" SG CYS C 24 " - pdb=" SG CYS C 98 " distance=2.03 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: 9.89 Conformation dependent library (CDL) restraints added in 1.2 seconds 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1378 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 4 sheets defined 61.4% alpha, 8.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.03 Creating SS restraints... Processing helix chain 'A' and resid 9 through 48 removed outlier: 3.694A pdb=" N ARG A 48 " --> pdb=" O GLU A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 59 through 87 removed outlier: 3.920A pdb=" N ASP A 87 " --> pdb=" O TYR A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 93 removed outlier: 4.398A pdb=" N ARG A 93 " --> pdb=" O ALA A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 96 No H-bonds generated for 'chain 'A' and resid 94 through 96' Processing helix chain 'A' and resid 97 through 122 removed outlier: 3.699A pdb=" N PHE A 120 " --> pdb=" O ALA A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 140 removed outlier: 4.326A pdb=" N LEU A 126 " --> pdb=" O LEU A 122 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLU A 127 " --> pdb=" O ARG A 123 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASN A 128 " --> pdb=" O GLY A 124 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR A 129 " --> pdb=" O SER A 125 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 164 removed outlier: 4.271A pdb=" N LYS A 153 " --> pdb=" O ARG A 149 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LYS A 154 " --> pdb=" O SER A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 171 through 177 Processing helix chain 'A' and resid 189 through 199 Processing helix chain 'A' and resid 210 through 214 Processing helix chain 'A' and resid 229 through 233 removed outlier: 3.621A pdb=" N HIS A 233 " --> pdb=" O ASN A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 293 Processing helix chain 'A' and resid 311 through 321 Processing helix chain 'B' and resid 10 through 48 removed outlier: 4.121A pdb=" N HIS B 48 " --> pdb=" O VAL B 44 " (cutoff:3.500A) Processing helix chain 'B' and resid 49 through 53 Processing helix chain 'B' and resid 60 through 89 removed outlier: 3.727A pdb=" N GLN B 64 " --> pdb=" O PRO B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 97 Proline residue: B 94 - end of helix Processing helix chain 'B' and resid 99 through 143 Proline residue: B 126 - end of helix removed outlier: 3.747A pdb=" N LEU B 129 " --> pdb=" O LEU B 125 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ASP B 130 " --> pdb=" O PRO B 126 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N GLU B 131 " --> pdb=" O GLY B 127 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL B 138 " --> pdb=" O GLU B 134 " (cutoff:3.500A) Processing helix chain 'B' and resid 153 through 167 removed outlier: 4.431A pdb=" N ARG B 157 " --> pdb=" O CYS B 153 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 180 Processing helix chain 'B' and resid 184 through 188 Processing helix chain 'B' and resid 192 through 202 Processing helix chain 'B' and resid 203 through 206 removed outlier: 3.776A pdb=" N LEU B 206 " --> pdb=" O VAL B 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 203 through 206' Processing helix chain 'B' and resid 213 through 217 Processing helix chain 'B' and resid 252 through 297 removed outlier: 3.876A pdb=" N GLY B 295 " --> pdb=" O THR B 291 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU B 296 " --> pdb=" O ALA B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 314 through 322 Processing helix chain 'C' and resid 30 through 34 Processing helix chain 'C' and resid 64 through 67 Processing helix chain 'C' and resid 89 through 93 Processing sheet with id=AA1, first strand: chain 'A' and resid 6 through 8 Processing sheet with id=AA2, first strand: chain 'C' and resid 7 through 9 Processing sheet with id=AA3, first strand: chain 'C' and resid 13 through 15 removed outlier: 6.608A pdb=" N VAL C 14 " --> pdb=" O SER C 127 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA C 51 " --> pdb=" O TRP C 38 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N CYS C 40 " --> pdb=" O PHE C 49 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N PHE C 49 " --> pdb=" O CYS C 40 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TRP C 61 " --> pdb=" O ALA C 52 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 13 through 15 removed outlier: 6.608A pdb=" N VAL C 14 " --> pdb=" O SER C 127 " (cutoff:3.500A) 378 hydrogen bonds defined for protein. 1041 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: 4.30 Time building geometry restraints manager: 10.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 5874 1.03 - 1.23: 9 1.23 - 1.42: 2584 1.42 - 1.62: 3436 1.62 - 1.81: 47 Bond restraints: 11950 Sorted by residual: bond pdb=" CA GLN B 246 " pdb=" CB GLN B 246 " ideal model delta sigma weight residual 1.526 1.537 -0.011 1.44e-02 4.82e+03 6.01e-01 bond pdb=" CA ASN B 247 " pdb=" CB ASN B 247 " ideal model delta sigma weight residual 1.530 1.542 -0.012 1.69e-02 3.50e+03 4.99e-01 bond pdb=" N LEU B 9 " pdb=" CA LEU B 9 " ideal model delta sigma weight residual 1.463 1.454 0.008 1.22e-02 6.72e+03 4.83e-01 bond pdb=" CA TYR B 174 " pdb=" CB TYR B 174 " ideal model delta sigma weight residual 1.536 1.526 0.010 1.46e-02 4.69e+03 4.79e-01 bond pdb=" CA GLY B 170 " pdb=" C GLY B 170 " ideal model delta sigma weight residual 1.514 1.524 -0.009 1.41e-02 5.03e+03 4.27e-01 ... (remaining 11945 not shown) Histogram of bond angle deviations from ideal: 100.34 - 107.07: 263 107.07 - 113.79: 13923 113.79 - 120.52: 4129 120.52 - 127.25: 3172 127.25 - 133.97: 87 Bond angle restraints: 21574 Sorted by residual: angle pdb=" CB MET C 85 " pdb=" CG MET C 85 " pdb=" SD MET C 85 " ideal model delta sigma weight residual 112.70 121.74 -9.04 3.00e+00 1.11e-01 9.08e+00 angle pdb=" CA TYR C 106 " pdb=" CB TYR C 106 " pdb=" CG TYR C 106 " ideal model delta sigma weight residual 113.90 118.76 -4.86 1.80e+00 3.09e-01 7.30e+00 angle pdb=" CA VAL B 212 " pdb=" C VAL B 212 " pdb=" N PRO B 213 " ideal model delta sigma weight residual 117.00 119.10 -2.10 9.50e-01 1.11e+00 4.88e+00 angle pdb=" CA MET C 85 " pdb=" CB MET C 85 " pdb=" CG MET C 85 " ideal model delta sigma weight residual 114.10 118.39 -4.29 2.00e+00 2.50e-01 4.59e+00 angle pdb=" CB MET A 265 " pdb=" CG MET A 265 " pdb=" SD MET A 265 " ideal model delta sigma weight residual 112.70 118.60 -5.90 3.00e+00 1.11e-01 3.87e+00 ... (remaining 21569 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 4910 18.00 - 36.00: 456 36.00 - 53.99: 220 53.99 - 71.99: 43 71.99 - 89.99: 7 Dihedral angle restraints: 5636 sinusoidal: 3043 harmonic: 2593 Sorted by residual: dihedral pdb=" CB CYS A 214 " pdb=" SG CYS A 214 " pdb=" SG CYS A 222 " pdb=" CB CYS A 222 " ideal model delta sinusoidal sigma weight residual 93.00 44.92 48.08 1 1.00e+01 1.00e-02 3.19e+01 dihedral pdb=" CB CYS B 169 " pdb=" SG CYS B 169 " pdb=" SG CYS B 216 " pdb=" CB CYS B 216 " ideal model delta sinusoidal sigma weight residual 93.00 138.31 -45.31 1 1.00e+01 1.00e-02 2.85e+01 dihedral pdb=" CB CYS C 24 " pdb=" SG CYS C 24 " pdb=" SG CYS C 98 " pdb=" CB CYS C 98 " ideal model delta sinusoidal sigma weight residual 93.00 51.80 41.20 1 1.00e+01 1.00e-02 2.38e+01 ... (remaining 5633 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 694 0.033 - 0.065: 136 0.065 - 0.098: 57 0.098 - 0.130: 17 0.130 - 0.163: 3 Chirality restraints: 907 Sorted by residual: chirality pdb=" CA MET C 85 " pdb=" N MET C 85 " pdb=" C MET C 85 " pdb=" CB MET C 85 " both_signs ideal model delta sigma weight residual False 2.51 2.67 -0.16 2.00e-01 2.50e+01 6.63e-01 chirality pdb=" CA VAL B 149 " pdb=" N VAL B 149 " pdb=" C VAL B 149 " pdb=" CB VAL B 149 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.79e-01 chirality pdb=" CA VAL C 53 " pdb=" N VAL C 53 " pdb=" C VAL C 53 " pdb=" CB VAL C 53 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.30e-01 ... (remaining 904 not shown) Planarity restraints: 1774 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR C 106 " 0.018 2.00e-02 2.50e+03 1.02e-02 3.11e+00 pdb=" CG TYR C 106 " -0.028 2.00e-02 2.50e+03 pdb=" CD1 TYR C 106 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 TYR C 106 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 TYR C 106 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR C 106 " 0.004 2.00e-02 2.50e+03 pdb=" CZ TYR C 106 " 0.009 2.00e-02 2.50e+03 pdb=" OH TYR C 106 " -0.001 2.00e-02 2.50e+03 pdb=" HD1 TYR C 106 " -0.001 2.00e-02 2.50e+03 pdb=" HD2 TYR C 106 " -0.001 2.00e-02 2.50e+03 pdb=" HE1 TYR C 106 " 0.001 2.00e-02 2.50e+03 pdb=" HE2 TYR C 106 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU B 62 " 0.026 5.00e-02 4.00e+02 3.92e-02 2.45e+00 pdb=" N PRO B 63 " -0.068 5.00e-02 4.00e+02 pdb=" CA PRO B 63 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO B 63 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA CYS B 253 " 0.005 2.00e-02 2.50e+03 1.04e-02 1.09e+00 pdb=" C CYS B 253 " -0.018 2.00e-02 2.50e+03 pdb=" O CYS B 253 " 0.007 2.00e-02 2.50e+03 pdb=" N HIS B 254 " 0.006 2.00e-02 2.50e+03 ... (remaining 1771 not shown) Histogram of nonbonded interaction distances: 1.63 - 2.23: 1330 2.23 - 2.82: 25687 2.82 - 3.41: 32081 3.41 - 4.01: 40716 4.01 - 4.60: 62067 Nonbonded interactions: 161881 Sorted by model distance: nonbonded pdb="HH21 ARG B 171 " pdb=" O TYR C 106 " model vdw 1.634 1.850 nonbonded pdb=" OD1 ASP A 9 " pdb=" H LYS A 12 " model vdw 1.643 1.850 nonbonded pdb=" OD1 ASP A 237 " pdb=" H THR A 240 " model vdw 1.655 1.850 nonbonded pdb="HD22 ASN B 202 " pdb=" O LEU B 206 " model vdw 1.659 1.850 nonbonded pdb=" O VAL B 81 " pdb=" HG SER B 84 " model vdw 1.661 1.850 ... (remaining 161876 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.330 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: 0.170 Extract box with map and model: 15.680 Check model and map are aligned: 0.150 Set scattering table: 0.090 Process input model: 41.620 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 65.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 6067 Z= 0.146 Angle : 0.497 9.040 8239 Z= 0.258 Chirality : 0.035 0.163 907 Planarity : 0.003 0.039 1050 Dihedral : 17.278 89.990 2182 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.16 % Allowed : 22.87 % Favored : 76.97 % 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: 3.09 (0.32), residues: 754 helix: 3.84 (0.25), residues: 378 sheet: 0.70 (0.67), residues: 58 loop : 0.06 (0.36), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 61 HIS 0.004 0.001 HIS C 54 PHE 0.009 0.001 PHE B 239 TYR 0.029 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 32 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 31 time to evaluate : 0.901 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 32 average time/residue: 0.4218 time to fit residues: 18.3307 Evaluate side-chains 30 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 30 time to evaluate : 0.743 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 62 optimal weight: 10.0000 chunk 56 optimal weight: 0.9980 chunk 31 optimal weight: 7.9990 chunk 19 optimal weight: 6.9990 chunk 37 optimal weight: 8.9990 chunk 29 optimal weight: 6.9990 chunk 58 optimal weight: 4.9990 chunk 22 optimal weight: 3.9990 chunk 35 optimal weight: 3.9990 chunk 43 optimal weight: 0.8980 chunk 67 optimal weight: 0.7980 overall best weight: 2.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.0339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6067 Z= 0.211 Angle : 0.490 5.034 8239 Z= 0.254 Chirality : 0.035 0.135 907 Planarity : 0.004 0.047 1050 Dihedral : 3.682 18.959 828 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.10 % Allowed : 23.66 % Favored : 75.24 % 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: 2.94 (0.31), residues: 754 helix: 3.75 (0.25), residues: 378 sheet: 0.67 (0.67), residues: 58 loop : -0.09 (0.35), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 61 HIS 0.005 0.001 HIS B 172 PHE 0.014 0.001 PHE B 239 TYR 0.030 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 36 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 29 time to evaluate : 1.043 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 135 GLU cc_start: 0.8840 (tp30) cc_final: 0.8540 (tp30) outliers start: 7 outliers final: 6 residues processed: 34 average time/residue: 0.3937 time to fit residues: 18.4632 Evaluate side-chains 35 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 29 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 313 SER Chi-restraints excluded: chain C residue 106 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 37 optimal weight: 9.9990 chunk 20 optimal weight: 2.9990 chunk 55 optimal weight: 5.9990 chunk 45 optimal weight: 0.9980 chunk 18 optimal weight: 2.9990 chunk 67 optimal weight: 0.7980 chunk 72 optimal weight: 6.9990 chunk 59 optimal weight: 10.0000 chunk 66 optimal weight: 0.9980 chunk 22 optimal weight: 1.9990 chunk 54 optimal weight: 0.4980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8105 moved from start: 0.0351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 6067 Z= 0.140 Angle : 0.462 5.354 8239 Z= 0.235 Chirality : 0.034 0.135 907 Planarity : 0.003 0.051 1050 Dihedral : 3.593 18.949 828 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.10 % Allowed : 23.50 % Favored : 75.39 % 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: 3.08 (0.32), residues: 754 helix: 3.86 (0.25), residues: 379 sheet: 0.70 (0.67), residues: 58 loop : -0.03 (0.36), residues: 317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 61 HIS 0.003 0.001 HIS B 172 PHE 0.008 0.001 PHE B 239 TYR 0.030 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 37 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 30 time to evaluate : 0.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 135 GLU cc_start: 0.8821 (tp30) cc_final: 0.8503 (tp30) outliers start: 7 outliers final: 5 residues processed: 36 average time/residue: 0.3921 time to fit residues: 19.4427 Evaluate side-chains 34 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 29 time to evaluate : 0.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain C residue 106 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 66 optimal weight: 7.9990 chunk 50 optimal weight: 0.6980 chunk 34 optimal weight: 3.9990 chunk 7 optimal weight: 9.9990 chunk 32 optimal weight: 6.9990 chunk 45 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 71 optimal weight: 5.9990 chunk 35 optimal weight: 0.9980 chunk 64 optimal weight: 0.8980 chunk 19 optimal weight: 9.9990 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8126 moved from start: 0.0484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 6067 Z= 0.181 Angle : 0.472 5.009 8239 Z= 0.243 Chirality : 0.035 0.134 907 Planarity : 0.004 0.054 1050 Dihedral : 3.617 18.893 828 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 8.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.58 % Allowed : 23.03 % Favored : 75.39 % 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: 3.03 (0.31), residues: 754 helix: 3.84 (0.25), residues: 379 sheet: 0.67 (0.67), residues: 58 loop : -0.08 (0.35), residues: 317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 61 HIS 0.004 0.001 HIS B 172 PHE 0.012 0.001 PHE B 239 TYR 0.030 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 32 time to evaluate : 0.964 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 135 GLU cc_start: 0.8857 (tp30) cc_final: 0.8529 (tp30) REVERT: C 110 MET cc_start: 0.5603 (mmt) cc_final: 0.5310 (mmm) outliers start: 10 outliers final: 6 residues processed: 41 average time/residue: 0.3745 time to fit residues: 21.2985 Evaluate side-chains 36 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 30 time to evaluate : 1.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain C residue 106 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 59 optimal weight: 8.9990 chunk 40 optimal weight: 1.9990 chunk 1 optimal weight: 8.9990 chunk 53 optimal weight: 3.9990 chunk 29 optimal weight: 20.0000 chunk 61 optimal weight: 6.9990 chunk 49 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 36 optimal weight: 0.7980 chunk 64 optimal weight: 6.9990 chunk 18 optimal weight: 0.8980 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.0714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 6067 Z= 0.223 Angle : 0.493 5.056 8239 Z= 0.258 Chirality : 0.035 0.133 907 Planarity : 0.004 0.057 1050 Dihedral : 3.718 19.400 828 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.85 % Favored : 96.15 % Rotamer: Outliers : 2.05 % Allowed : 23.97 % Favored : 73.97 % 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: 2.89 (0.31), residues: 754 helix: 3.74 (0.25), residues: 379 sheet: 0.61 (0.67), residues: 58 loop : -0.17 (0.35), residues: 317 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 61 HIS 0.005 0.001 HIS B 172 PHE 0.014 0.001 PHE B 239 TYR 0.031 0.001 TYR C 106 ARG 0.002 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 31 time to evaluate : 0.977 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 118 CYS cc_start: 0.9127 (OUTLIER) cc_final: 0.8785 (p) REVERT: C 110 MET cc_start: 0.5773 (mmt) cc_final: 0.5408 (mmt) outliers start: 13 outliers final: 9 residues processed: 42 average time/residue: 0.3638 time to fit residues: 21.3867 Evaluate side-chains 41 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 31 time to evaluate : 0.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 118 CYS Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain C residue 106 TYR Chi-restraints excluded: chain C residue 116 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 24 optimal weight: 4.9990 chunk 64 optimal weight: 4.9990 chunk 14 optimal weight: 6.9990 chunk 41 optimal weight: 7.9990 chunk 17 optimal weight: 4.9990 chunk 71 optimal weight: 6.9990 chunk 59 optimal weight: 9.9990 chunk 33 optimal weight: 4.9990 chunk 5 optimal weight: 2.9990 chunk 23 optimal weight: 2.9990 chunk 37 optimal weight: 0.7980 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 moved from start: 0.1086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 6067 Z= 0.312 Angle : 0.543 5.533 8239 Z= 0.290 Chirality : 0.036 0.136 907 Planarity : 0.004 0.060 1050 Dihedral : 3.938 19.353 828 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.98 % Favored : 96.02 % Rotamer: Outliers : 2.52 % Allowed : 22.87 % Favored : 74.61 % 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: 2.55 (0.31), residues: 754 helix: 3.36 (0.25), residues: 383 sheet: 0.21 (0.74), residues: 51 loop : -0.19 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 61 HIS 0.005 0.001 HIS B 172 PHE 0.018 0.002 PHE B 239 TYR 0.033 0.002 TYR C 106 ARG 0.003 0.000 ARG C 47 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 31 time to evaluate : 0.977 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 118 CYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8823 (p) REVERT: B 135 GLU cc_start: 0.8867 (tp30) cc_final: 0.8517 (tp30) outliers start: 16 outliers final: 15 residues processed: 45 average time/residue: 0.3666 time to fit residues: 23.0633 Evaluate side-chains 46 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 30 time to evaluate : 0.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 118 CYS Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 260 SER Chi-restraints excluded: chain A residue 275 PHE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 61 VAL Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 234 TYR Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain C residue 106 TYR Chi-restraints excluded: chain C residue 116 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 69 optimal weight: 0.8980 chunk 8 optimal weight: 0.9980 chunk 40 optimal weight: 5.9990 chunk 52 optimal weight: 0.8980 chunk 60 optimal weight: 20.0000 chunk 39 optimal weight: 2.9990 chunk 71 optimal weight: 0.9990 chunk 44 optimal weight: 3.9990 chunk 43 optimal weight: 1.9990 chunk 32 optimal weight: 5.9990 chunk 28 optimal weight: 5.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8143 moved from start: 0.0983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 6067 Z= 0.156 Angle : 0.477 5.170 8239 Z= 0.245 Chirality : 0.035 0.133 907 Planarity : 0.004 0.058 1050 Dihedral : 3.781 19.975 828 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 1.89 % Allowed : 23.82 % Favored : 74.29 % 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: 2.85 (0.31), residues: 754 helix: 3.69 (0.25), residues: 378 sheet: 0.66 (0.69), residues: 58 loop : -0.17 (0.35), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 61 HIS 0.004 0.001 HIS B 172 PHE 0.010 0.001 PHE B 239 TYR 0.032 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 32 time to evaluate : 1.075 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7924 (ttp) cc_final: 0.7614 (mtt) REVERT: A 118 CYS cc_start: 0.9103 (OUTLIER) cc_final: 0.8765 (p) REVERT: B 135 GLU cc_start: 0.8788 (tp30) cc_final: 0.8428 (tp30) REVERT: C 110 MET cc_start: 0.5997 (mmt) cc_final: 0.5642 (mmt) outliers start: 12 outliers final: 9 residues processed: 43 average time/residue: 0.3716 time to fit residues: 22.2694 Evaluate side-chains 41 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 31 time to evaluate : 0.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 118 CYS Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 234 TYR Chi-restraints excluded: chain C residue 106 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 42 optimal weight: 3.9990 chunk 21 optimal weight: 1.9990 chunk 14 optimal weight: 3.9990 chunk 13 optimal weight: 3.9990 chunk 45 optimal weight: 5.9990 chunk 48 optimal weight: 4.9990 chunk 35 optimal weight: 0.8980 chunk 6 optimal weight: 6.9990 chunk 56 optimal weight: 0.9980 chunk 64 optimal weight: 9.9990 chunk 68 optimal weight: 5.9990 overall best weight: 2.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.1120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 6067 Z= 0.234 Angle : 0.501 5.056 8239 Z= 0.262 Chirality : 0.035 0.132 907 Planarity : 0.004 0.059 1050 Dihedral : 3.824 19.754 828 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 9.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer: Outliers : 2.05 % Allowed : 24.29 % Favored : 73.66 % 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: 2.76 (0.31), residues: 754 helix: 3.53 (0.25), residues: 383 sheet: 0.55 (0.68), residues: 58 loop : -0.13 (0.35), residues: 313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 61 HIS 0.005 0.001 HIS B 172 PHE 0.022 0.001 PHE A 275 TYR 0.031 0.001 TYR C 106 ARG 0.002 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 32 time to evaluate : 1.005 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 118 CYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8765 (p) REVERT: B 135 GLU cc_start: 0.8825 (tp30) cc_final: 0.8452 (tp30) REVERT: C 110 MET cc_start: 0.5986 (mmt) cc_final: 0.5696 (mmt) outliers start: 13 outliers final: 12 residues processed: 44 average time/residue: 0.3591 time to fit residues: 22.1310 Evaluate side-chains 44 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 31 time to evaluate : 1.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 118 CYS Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 234 TYR Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain C residue 106 TYR Chi-restraints excluded: chain C residue 116 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 62 optimal weight: 0.9990 chunk 66 optimal weight: 6.9990 chunk 68 optimal weight: 5.9990 chunk 40 optimal weight: 3.9990 chunk 28 optimal weight: 1.9990 chunk 52 optimal weight: 0.4980 chunk 20 optimal weight: 0.8980 chunk 60 optimal weight: 0.0040 chunk 43 optimal weight: 0.9990 chunk 70 optimal weight: 6.9990 chunk 42 optimal weight: 0.8980 overall best weight: 0.6594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8122 moved from start: 0.1033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 6067 Z= 0.135 Angle : 0.473 5.962 8239 Z= 0.241 Chirality : 0.035 0.134 907 Planarity : 0.004 0.057 1050 Dihedral : 3.690 19.835 828 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 1.74 % Allowed : 24.61 % Favored : 73.66 % 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: 3.04 (0.31), residues: 754 helix: 3.73 (0.25), residues: 384 sheet: 0.62 (0.67), residues: 58 loop : 0.04 (0.36), residues: 312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 61 HIS 0.004 0.001 HIS C 54 PHE 0.012 0.001 PHE A 275 TYR 0.030 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 30 time to evaluate : 1.024 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 135 GLU cc_start: 0.8760 (tp30) cc_final: 0.8380 (tp30) REVERT: C 110 MET cc_start: 0.5933 (mmt) cc_final: 0.5637 (mmt) outliers start: 11 outliers final: 9 residues processed: 40 average time/residue: 0.3624 time to fit residues: 20.0947 Evaluate side-chains 40 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 31 time to evaluate : 1.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 234 TYR Chi-restraints excluded: chain C residue 106 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 33 optimal weight: 0.7980 chunk 48 optimal weight: 3.9990 chunk 73 optimal weight: 0.9980 chunk 67 optimal weight: 6.9990 chunk 58 optimal weight: 2.9990 chunk 6 optimal weight: 7.9990 chunk 45 optimal weight: 2.9990 chunk 35 optimal weight: 0.8980 chunk 46 optimal weight: 0.5980 chunk 62 optimal weight: 0.6980 chunk 17 optimal weight: 3.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 109 ASN ** A 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.1054 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 6067 Z= 0.138 Angle : 0.467 6.740 8239 Z= 0.237 Chirality : 0.035 0.135 907 Planarity : 0.004 0.057 1050 Dihedral : 3.589 19.190 828 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.58 % Allowed : 24.76 % Favored : 73.66 % 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 (0.32), residues: 754 helix: 3.82 (0.25), residues: 385 sheet: 0.57 (0.67), residues: 58 loop : 0.13 (0.37), residues: 311 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 61 HIS 0.004 0.001 HIS B 172 PHE 0.008 0.001 PHE B 239 TYR 0.027 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1508 Ramachandran restraints generated. 754 Oldfield, 0 Emsley, 754 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 30 time to evaluate : 0.980 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 118 CYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8763 (p) REVERT: C 110 MET cc_start: 0.5942 (mmt) cc_final: 0.5644 (mmt) outliers start: 10 outliers final: 9 residues processed: 40 average time/residue: 0.3942 time to fit residues: 22.0516 Evaluate side-chains 40 residues out of total 634 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 30 time to evaluate : 0.872 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 HIS Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 118 CYS Chi-restraints excluded: chain A residue 250 CYS Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain C residue 106 TYR Chi-restraints excluded: chain C residue 116 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 74 random chunks: chunk 54 optimal weight: 0.7980 chunk 8 optimal weight: 10.0000 chunk 16 optimal weight: 1.9990 chunk 58 optimal weight: 4.9990 chunk 24 optimal weight: 0.8980 chunk 60 optimal weight: 0.0170 chunk 7 optimal weight: 6.9990 chunk 10 optimal weight: 4.9990 chunk 51 optimal weight: 0.0670 chunk 3 optimal weight: 1.9990 chunk 42 optimal weight: 5.9990 overall best weight: 0.7558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.063113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.051352 restraints weight = 109786.848| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.053269 restraints weight = 46822.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.054384 restraints weight = 26390.014| |-----------------------------------------------------------------------------| r_work (final): 0.3413 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.1070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 6067 Z= 0.132 Angle : 0.472 6.539 8239 Z= 0.237 Chirality : 0.034 0.136 907 Planarity : 0.004 0.057 1050 Dihedral : 3.538 19.067 828 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 1.42 % Allowed : 25.08 % Favored : 73.50 % 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: 3.24 (0.32), residues: 754 helix: 3.89 (0.25), residues: 385 sheet: 0.61 (0.66), residues: 58 loop : 0.17 (0.37), residues: 311 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 61 HIS 0.004 0.001 HIS C 54 PHE 0.007 0.001 PHE B 239 TYR 0.028 0.001 TYR C 106 ARG 0.003 0.000 ARG B 171 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2755.10 seconds wall clock time: 49 minutes 36.46 seconds (2976.46 seconds total)