Starting phenix.real_space_refine on Thu Dec 7 19:29:58 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7rsq_24677/12_2023/7rsq_24677.pdb" } resolution = 3.8 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= 0.002 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 13 5.16 5 C 1296 2.51 5 N 349 2.21 5 O 354 1.98 5 H 1958 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 8": "OE1" <-> "OE2" Residue "B PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 213": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 240": "OE1" <-> "OE2" Residue "B TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 260": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 317": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 3970 Number of models: 1 Model: "" Number of chains: 1 Chain: "B" Number of atoms: 3970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 3970 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 5, 'TRANS': 240} Chain breaks: 7 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 10 Time building chain proxies: 2.37, per 1000 atoms: 0.60 Number of scatterers: 3970 At special positions: 0 Unit cell: (55.86, 65.66, 104.86, 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 13 16.00 O 354 8.00 N 349 7.00 C 1296 6.00 H 1958 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 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: 2.87 Conformation dependent library (CDL) restraints added in 445.3 milliseconds 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 478 Finding SS restraints... Secondary structure from input PDB file: 16 helices and 0 sheets defined 86.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.31 Creating SS restraints... Processing helix chain 'B' and resid 5 through 20 Processing helix chain 'B' and resid 40 through 51 removed outlier: 3.518A pdb=" N GLU B 44 " --> pdb=" O ARG B 40 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU B 49 " --> pdb=" O GLU B 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 105 removed outlier: 4.154A pdb=" N ALA B 91 " --> pdb=" O VAL B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 107 No H-bonds generated for 'chain 'B' and resid 106 through 107' Processing helix chain 'B' and resid 111 through 111 No H-bonds generated for 'chain 'B' and resid 111 through 111' Processing helix chain 'B' and resid 112 through 127 removed outlier: 4.274A pdb=" N GLU B 116 " --> pdb=" O SER B 112 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N HIS B 117 " --> pdb=" O ALA B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 152 removed outlier: 3.932A pdb=" N ASN B 144 " --> pdb=" O GLN B 140 " (cutoff:3.500A) Processing helix chain 'B' and resid 154 through 173 removed outlier: 4.883A pdb=" N ALA B 160 " --> pdb=" O GLU B 156 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYR B 161 " --> pdb=" O THR B 157 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU B 162 " --> pdb=" O ALA B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 221 removed outlier: 3.734A pdb=" N LEU B 211 " --> pdb=" O TYR B 207 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA B 215 " --> pdb=" O LEU B 211 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLN B 216 " --> pdb=" O TYR B 212 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR B 218 " --> pdb=" O LEU B 214 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLN B 219 " --> pdb=" O ALA B 215 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N HIS B 220 " --> pdb=" O GLN B 216 " (cutoff:3.500A) Processing helix chain 'B' and resid 223 through 239 removed outlier: 3.537A pdb=" N LEU B 239 " --> pdb=" O LEU B 235 " (cutoff:3.500A) Processing helix chain 'B' and resid 245 through 263 removed outlier: 3.970A pdb=" N TRP B 249 " --> pdb=" O HIS B 245 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA B 250 " --> pdb=" O PRO B 246 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA B 254 " --> pdb=" O ALA B 250 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N SER B 257 " --> pdb=" O ALA B 253 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLN B 258 " --> pdb=" O ALA B 254 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE B 259 " --> pdb=" O THR B 255 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N TYR B 260 " --> pdb=" O LEU B 256 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 281 removed outlier: 4.148A pdb=" N ARG B 270 " --> pdb=" O PHE B 266 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N HIS B 271 " --> pdb=" O MET B 267 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N CYS B 272 " --> pdb=" O GLU B 268 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU B 273 " --> pdb=" O ALA B 269 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL B 278 " --> pdb=" O SER B 274 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE B 279 " --> pdb=" O ALA B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 306 Processing helix chain 'B' and resid 307 through 325 removed outlier: 3.933A pdb=" N ALA B 325 " --> pdb=" O LEU B 321 " (cutoff:3.500A) Processing helix chain 'B' and resid 326 through 328 No H-bonds generated for 'chain 'B' and resid 326 through 328' Processing helix chain 'B' and resid 391 through 405 removed outlier: 4.613A pdb=" N VAL B 403 " --> pdb=" O GLY B 399 " (cutoff:3.500A) 124 hydrogen bonds defined for protein. 372 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: 1.24 Time building geometry restraints manager: 2.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.40 - 0.69: 2 0.69 - 0.97: 137 0.97 - 1.25: 2124 1.25 - 1.53: 1498 1.53 - 1.81: 252 Warning: very small bond lengths. Bond restraints: 4013 Sorted by residual: bond pdb=" CG MET B 267 " pdb=" HG2 MET B 267 " ideal model delta sigma weight residual 0.970 1.583 -0.613 2.00e-02 2.50e+03 9.41e+02 bond pdb=" N HIS B 241 " pdb=" H HIS B 241 " ideal model delta sigma weight residual 0.860 0.404 0.456 2.00e-02 2.50e+03 5.20e+02 bond pdb=" CB PHE B 266 " pdb=" HB2 PHE B 266 " ideal model delta sigma weight residual 0.970 0.594 0.376 2.00e-02 2.50e+03 3.53e+02 bond pdb=" N LEU B 264 " pdb=" H LEU B 264 " ideal model delta sigma weight residual 0.860 1.128 -0.268 2.00e-02 2.50e+03 1.80e+02 bond pdb=" CB MET B 267 " pdb=" HB2 MET B 267 " ideal model delta sigma weight residual 0.970 0.741 0.229 2.00e-02 2.50e+03 1.31e+02 ... (remaining 4008 not shown) Histogram of bond angle deviations from ideal: 40.29 - 60.25: 1 60.25 - 80.20: 1 80.20 - 100.16: 10 100.16 - 120.12: 6041 120.12 - 140.07: 1116 Bond angle restraints: 7169 Sorted by residual: angle pdb=" HB2 PHE B 266 " pdb=" CB PHE B 266 " pdb=" HB3 PHE B 266 " ideal model delta sigma weight residual 110.00 40.29 69.71 3.00e+00 1.11e-01 5.40e+02 angle pdb=" CA PHE B 266 " pdb=" CB PHE B 266 " pdb=" HB2 PHE B 266 " ideal model delta sigma weight residual 109.00 70.58 38.42 3.00e+00 1.11e-01 1.64e+02 angle pdb=" HG2 MET B 267 " pdb=" CG MET B 267 " pdb=" HG3 MET B 267 " ideal model delta sigma weight residual 110.00 138.24 -28.24 3.00e+00 1.11e-01 8.86e+01 angle pdb=" CG PHE B 266 " pdb=" CB PHE B 266 " pdb=" HB2 PHE B 266 " ideal model delta sigma weight residual 108.00 135.95 -27.95 3.00e+00 1.11e-01 8.68e+01 angle pdb=" SD MET B 267 " pdb=" CG MET B 267 " pdb=" HG2 MET B 267 " ideal model delta sigma weight residual 108.00 84.32 23.68 3.00e+00 1.11e-01 6.23e+01 ... (remaining 7164 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.64: 1699 12.64 - 25.28: 86 25.28 - 37.92: 41 37.92 - 50.55: 16 50.55 - 63.19: 17 Dihedral angle restraints: 1859 sinusoidal: 958 harmonic: 901 Sorted by residual: dihedral pdb=" CA MET B 223 " pdb=" C MET B 223 " pdb=" N PHE B 224 " pdb=" CA PHE B 224 " ideal model delta harmonic sigma weight residual -180.00 -159.31 -20.69 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" N PHE B 203 " pdb=" CA PHE B 203 " pdb=" CB PHE B 203 " pdb=" CG PHE B 203 " ideal model delta sinusoidal sigma weight residual 60.00 0.25 59.75 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA GLN B 400 " pdb=" CB GLN B 400 " pdb=" CG GLN B 400 " pdb=" CD GLN B 400 " ideal model delta sinusoidal sigma weight residual -180.00 -129.95 -50.05 3 1.50e+01 4.44e-03 8.85e+00 ... (remaining 1856 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 230 0.057 - 0.114: 60 0.114 - 0.171: 10 0.171 - 0.229: 0 0.229 - 0.286: 1 Chirality restraints: 301 Sorted by residual: chirality pdb=" CA ASN B 242 " pdb=" N ASN B 242 " pdb=" C ASN B 242 " pdb=" CB ASN B 242 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.04e+00 chirality pdb=" CA PHE B 266 " pdb=" N PHE B 266 " pdb=" C PHE B 266 " pdb=" CB PHE B 266 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.77e-01 chirality pdb=" CA VAL B 403 " pdb=" N VAL B 403 " pdb=" C VAL B 403 " pdb=" CB VAL B 403 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.73e-01 ... (remaining 298 not shown) Planarity restraints: 580 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 242 " 0.304 2.00e-02 2.50e+03 3.43e-01 1.76e+03 pdb=" CG ASN B 242 " -0.023 2.00e-02 2.50e+03 pdb=" OD1 ASN B 242 " -0.293 2.00e-02 2.50e+03 pdb=" ND2 ASN B 242 " -0.001 2.00e-02 2.50e+03 pdb="HD21 ASN B 242 " -0.506 2.00e-02 2.50e+03 pdb="HD22 ASN B 242 " 0.520 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN B 400 " -0.184 2.00e-02 2.50e+03 2.10e-01 6.60e+02 pdb=" CD GLN B 400 " 0.014 2.00e-02 2.50e+03 pdb=" OE1 GLN B 400 " 0.175 2.00e-02 2.50e+03 pdb=" NE2 GLN B 400 " 0.001 2.00e-02 2.50e+03 pdb="HE21 GLN B 400 " -0.319 2.00e-02 2.50e+03 pdb="HE22 GLN B 400 " 0.312 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 262 " -0.160 2.00e-02 2.50e+03 1.60e-01 3.82e+02 pdb=" CG ASN B 262 " 0.012 2.00e-02 2.50e+03 pdb=" OD1 ASN B 262 " 0.153 2.00e-02 2.50e+03 pdb=" ND2 ASN B 262 " 0.001 2.00e-02 2.50e+03 pdb="HD21 ASN B 262 " -0.230 2.00e-02 2.50e+03 pdb="HD22 ASN B 262 " 0.225 2.00e-02 2.50e+03 ... (remaining 577 not shown) Histogram of nonbonded interaction distances: 1.67 - 2.26: 303 2.26 - 2.84: 7835 2.84 - 3.43: 9345 3.43 - 4.01: 11655 4.01 - 4.60: 17202 Nonbonded interactions: 46340 Sorted by model distance: nonbonded pdb=" O LYS B 205 " pdb=" HZ2 LYS B 205 " model vdw 1.674 1.850 nonbonded pdb=" O SER B 35 " pdb=" H TYR B 37 " model vdw 1.680 1.850 nonbonded pdb=" HA TYR B 230 " pdb=" HD1 TYR B 230 " model vdw 1.700 2.270 nonbonded pdb=" O ALA B 160 " pdb=" HG SER B 164 " model vdw 1.707 1.850 nonbonded pdb=" O LEU B 17 " pdb=" HG SER B 20 " model vdw 1.727 1.850 ... (remaining 46335 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: 1.120 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: 0.070 Extract box with map and model: 5.830 Check model and map are aligned: 0.070 Set scattering table: 0.040 Process input model: 16.280 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6943 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.042 2055 Z= 0.502 Angle : 0.802 9.818 2768 Z= 0.556 Chirality : 0.053 0.286 301 Planarity : 0.004 0.058 345 Dihedral : 12.745 59.753 744 Min Nonbonded Distance : 2.360 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 2.88 % Allowed : 2.40 % Favored : 94.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.51), residues: 230 helix: -0.54 (0.34), residues: 169 sheet: None (None), residues: 0 loop : 0.51 (0.87), residues: 61 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 6 HIS 0.002 0.000 HIS B 105 PHE 0.013 0.001 PHE B 280 TYR 0.010 0.001 TYR B 172 ARG 0.003 0.000 ARG B 312 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 38 time to evaluate : 0.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 2 residues processed: 42 average time/residue: 0.4433 time to fit residues: 20.6059 Evaluate side-chains 24 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 22 time to evaluate : 0.331 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 2 outliers final: 1 residues processed: 2 average time/residue: 0.0559 time to fit residues: 0.5796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 20 optimal weight: 0.9990 chunk 18 optimal weight: 0.6980 chunk 10 optimal weight: 0.9990 chunk 6 optimal weight: 4.9990 chunk 12 optimal weight: 0.6980 chunk 9 optimal weight: 0.8980 chunk 7 optimal weight: 0.7980 chunk 11 optimal weight: 0.6980 chunk 14 optimal weight: 0.7980 chunk 21 optimal weight: 0.7980 chunk 23 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 216 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7032 moved from start: 0.3982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2055 Z= 0.186 Angle : 0.544 4.111 2768 Z= 0.302 Chirality : 0.030 0.120 301 Planarity : 0.004 0.047 345 Dihedral : 3.966 15.331 267 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 1.92 % Allowed : 5.77 % Favored : 92.31 % 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: 1.55 (0.55), residues: 230 helix: 1.28 (0.38), residues: 163 sheet: None (None), residues: 0 loop : 0.67 (0.87), residues: 67 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 249 HIS 0.004 0.001 HIS B 401 PHE 0.015 0.001 PHE B 396 TYR 0.018 0.001 TYR B 317 ARG 0.007 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 33 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 29 time to evaluate : 0.316 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 4 outliers final: 2 residues processed: 31 average time/residue: 0.3372 time to fit residues: 12.0159 Evaluate side-chains 24 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 22 time to evaluate : 0.312 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.0613 time to fit residues: 0.5827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 19 optimal weight: 0.9990 chunk 21 optimal weight: 0.7980 chunk 7 optimal weight: 1.9990 chunk 17 optimal weight: 0.9980 chunk 16 optimal weight: 0.3980 chunk 11 optimal weight: 0.7980 chunk 2 optimal weight: 0.9990 chunk 10 optimal weight: 0.9990 chunk 14 optimal weight: 1.9990 chunk 23 optimal weight: 0.6980 chunk 20 optimal weight: 0.8980 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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: 0.7074 moved from start: 0.5005 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 2055 Z= 0.180 Angle : 0.496 4.493 2768 Z= 0.272 Chirality : 0.029 0.134 301 Planarity : 0.004 0.053 345 Dihedral : 3.858 14.299 267 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 3.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 0.96 % Allowed : 9.62 % Favored : 89.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.85 (0.57), residues: 230 helix: 1.62 (0.39), residues: 175 sheet: None (None), residues: 0 loop : 0.10 (0.92), residues: 55 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 249 HIS 0.002 0.001 HIS B 245 PHE 0.009 0.001 PHE B 396 TYR 0.016 0.001 TYR B 317 ARG 0.005 0.000 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 26 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 24 time to evaluate : 0.332 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 26 average time/residue: 0.3034 time to fit residues: 9.2948 Evaluate side-chains 19 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 19 time to evaluate : 0.248 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 6 optimal weight: 0.9990 chunk 19 optimal weight: 0.9980 chunk 13 optimal weight: 1.9990 chunk 0 optimal weight: 2.9990 chunk 17 optimal weight: 1.9990 chunk 9 optimal weight: 1.9990 chunk 16 optimal weight: 0.8980 chunk 11 optimal weight: 0.7980 chunk 20 optimal weight: 0.5980 chunk 5 optimal weight: 0.9990 chunk 7 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: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7149 moved from start: 0.5797 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 2055 Z= 0.176 Angle : 0.474 3.680 2768 Z= 0.257 Chirality : 0.028 0.095 301 Planarity : 0.004 0.046 345 Dihedral : 3.799 13.578 267 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 2.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 1.92 % Allowed : 12.98 % Favored : 85.10 % 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: 2.03 (0.57), residues: 230 helix: 1.79 (0.39), residues: 182 sheet: None (None), residues: 0 loop : -0.26 (0.94), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 249 HIS 0.003 0.001 HIS B 105 PHE 0.010 0.001 PHE B 396 TYR 0.018 0.001 TYR B 317 ARG 0.006 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 25 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 21 time to evaluate : 0.330 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 4 outliers final: 2 residues processed: 24 average time/residue: 0.3119 time to fit residues: 8.8555 Evaluate side-chains 22 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 20 time to evaluate : 0.327 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.0622 time to fit residues: 0.6083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 20 optimal weight: 0.6980 chunk 4 optimal weight: 0.9990 chunk 13 optimal weight: 1.9990 chunk 5 optimal weight: 0.7980 chunk 23 optimal weight: 1.9990 chunk 19 optimal weight: 0.8980 chunk 10 optimal weight: 0.5980 chunk 1 optimal weight: 2.9990 chunk 7 optimal weight: 1.9990 chunk 12 optimal weight: 0.6980 chunk 22 optimal weight: 1.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7158 moved from start: 0.6099 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 2055 Z= 0.167 Angle : 0.445 4.230 2768 Z= 0.242 Chirality : 0.027 0.089 301 Planarity : 0.004 0.063 345 Dihedral : 3.722 13.502 267 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 2.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 0.48 % Allowed : 13.94 % Favored : 85.58 % 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: 2.21 (0.56), residues: 230 helix: 2.17 (0.40), residues: 177 sheet: None (None), residues: 0 loop : -1.03 (0.80), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 6 HIS 0.003 0.001 HIS B 105 PHE 0.007 0.001 PHE B 396 TYR 0.014 0.001 TYR B 317 ARG 0.007 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 21 time to evaluate : 0.326 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 22 average time/residue: 0.3260 time to fit residues: 8.4883 Evaluate side-chains 20 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 19 time to evaluate : 0.329 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.0578 time to fit residues: 0.5015 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 2 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 chunk 16 optimal weight: 0.2980 chunk 19 optimal weight: 0.5980 chunk 12 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 14 optimal weight: 0.9980 chunk 10 optimal weight: 0.9980 chunk 9 optimal weight: 1.9990 chunk 6 optimal weight: 3.9990 chunk 4 optimal weight: 1.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7226 moved from start: 0.6328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2055 Z= 0.203 Angle : 0.482 3.662 2768 Z= 0.264 Chirality : 0.028 0.096 301 Planarity : 0.004 0.066 345 Dihedral : 3.897 14.092 267 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 3.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 1.44 % Allowed : 12.98 % Favored : 85.58 % 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: 2.05 (0.56), residues: 230 helix: 1.99 (0.40), residues: 182 sheet: None (None), residues: 0 loop : -1.12 (0.79), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 249 HIS 0.003 0.001 HIS B 105 PHE 0.016 0.002 PHE B 396 TYR 0.019 0.002 TYR B 317 ARG 0.010 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 20 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 17 time to evaluate : 0.402 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 2 residues processed: 19 average time/residue: 0.3541 time to fit residues: 7.9670 Evaluate side-chains 19 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 17 time to evaluate : 0.340 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.0618 time to fit residues: 0.6084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 4 optimal weight: 0.7980 chunk 14 optimal weight: 2.9990 chunk 15 optimal weight: 0.4980 chunk 11 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 18 optimal weight: 0.9980 chunk 21 optimal weight: 0.9990 chunk 22 optimal weight: 0.7980 chunk 20 optimal weight: 0.9980 chunk 12 optimal weight: 0.5980 chunk 9 optimal weight: 0.8980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7191 moved from start: 0.6523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 2055 Z= 0.161 Angle : 0.444 4.112 2768 Z= 0.241 Chirality : 0.027 0.088 301 Planarity : 0.003 0.034 345 Dihedral : 3.765 13.536 267 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 3.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 0.48 % Allowed : 13.94 % Favored : 85.58 % 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: 2.24 (0.57), residues: 230 helix: 2.16 (0.40), residues: 182 sheet: None (None), residues: 0 loop : -1.20 (0.75), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 249 HIS 0.002 0.001 HIS B 105 PHE 0.008 0.001 PHE B 396 TYR 0.015 0.001 TYR B 317 ARG 0.003 0.000 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 21 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 20 time to evaluate : 0.324 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 21 average time/residue: 0.3295 time to fit residues: 8.1545 Evaluate side-chains 19 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 19 time to evaluate : 0.316 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.3796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 16 optimal weight: 0.0270 chunk 6 optimal weight: 3.9990 chunk 19 optimal weight: 0.2980 chunk 20 optimal weight: 0.5980 chunk 21 optimal weight: 0.5980 chunk 14 optimal weight: 2.9990 chunk 22 optimal weight: 0.6980 chunk 13 optimal weight: 0.6980 chunk 10 optimal weight: 1.9990 chunk 15 optimal weight: 0.7980 chunk 23 optimal weight: 0.9990 overall best weight: 0.4438 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7144 moved from start: 0.6693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.019 2055 Z= 0.132 Angle : 0.414 4.100 2768 Z= 0.218 Chirality : 0.026 0.083 301 Planarity : 0.002 0.018 345 Dihedral : 3.508 12.515 267 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 3.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 0.96 % Allowed : 13.46 % Favored : 85.58 % 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: 2.58 (0.58), residues: 230 helix: 2.41 (0.40), residues: 186 sheet: None (None), residues: 0 loop : -1.51 (0.74), residues: 44 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP B 249 HIS 0.002 0.000 HIS B 105 PHE 0.005 0.001 PHE B 396 TYR 0.009 0.001 TYR B 317 ARG 0.001 0.000 ARG B 306 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 24 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 22 time to evaluate : 0.342 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 1 residues processed: 23 average time/residue: 0.3135 time to fit residues: 8.6214 Evaluate side-chains 20 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 19 time to evaluate : 0.302 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.0702 time to fit residues: 0.5220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 22 optimal weight: 1.9990 chunk 19 optimal weight: 1.9990 chunk 1 optimal weight: 2.9990 chunk 14 optimal weight: 1.9990 chunk 11 optimal weight: 1.9990 chunk 15 optimal weight: 1.9990 chunk 20 optimal weight: 2.9990 chunk 5 optimal weight: 1.9990 chunk 17 optimal weight: 0.9980 chunk 2 optimal weight: 0.0040 chunk 7 optimal weight: 1.9990 overall best weight: 1.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7291 moved from start: 0.6719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 2055 Z= 0.267 Angle : 0.541 4.422 2768 Z= 0.302 Chirality : 0.029 0.100 301 Planarity : 0.006 0.088 345 Dihedral : 4.113 15.413 267 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 0.96 % Allowed : 13.46 % Favored : 85.58 % 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: 1.71 (0.56), residues: 230 helix: 1.81 (0.40), residues: 182 sheet: None (None), residues: 0 loop : -1.52 (0.75), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 6 HIS 0.003 0.001 HIS B 105 PHE 0.011 0.002 PHE B 13 TYR 0.026 0.002 TYR B 317 ARG 0.015 0.001 ARG B 21 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 21 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 19 time to evaluate : 0.339 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 1 residues processed: 20 average time/residue: 0.3349 time to fit residues: 7.9124 Evaluate side-chains 19 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 18 time to evaluate : 0.370 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.0841 time to fit residues: 0.5290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 19 optimal weight: 0.9980 chunk 2 optimal weight: 2.9990 chunk 3 optimal weight: 1.9990 chunk 16 optimal weight: 0.0170 chunk 1 optimal weight: 1.9990 chunk 13 optimal weight: 0.9990 chunk 21 optimal weight: 0.7980 chunk 12 optimal weight: 0.7980 chunk 0 optimal weight: 1.9990 chunk 15 optimal weight: 0.7980 chunk 14 optimal weight: 0.8980 overall best weight: 0.6618 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7224 moved from start: 0.6838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 2055 Z= 0.165 Angle : 0.460 4.167 2768 Z= 0.248 Chirality : 0.027 0.088 301 Planarity : 0.002 0.018 345 Dihedral : 3.924 14.668 267 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 0.00 % Allowed : 14.42 % Favored : 85.58 % 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 (0.57), residues: 230 helix: 2.09 (0.40), residues: 185 sheet: None (None), residues: 0 loop : -1.95 (0.72), residues: 45 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 314 HIS 0.002 0.001 HIS B 105 PHE 0.012 0.001 PHE B 396 TYR 0.014 0.001 TYR B 317 ARG 0.002 0.000 ARG B 306 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 460 Ramachandran restraints generated. 230 Oldfield, 0 Emsley, 230 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 20 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 20 time to evaluate : 0.356 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 20 average time/residue: 0.3393 time to fit residues: 8.0286 Evaluate side-chains 18 residues out of total 210 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 18 time to evaluate : 0.340 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.4076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 13 optimal weight: 1.9990 chunk 9 optimal weight: 0.5980 chunk 8 optimal weight: 0.9980 chunk 23 optimal weight: 0.6980 chunk 0 optimal weight: 2.9990 chunk 4 optimal weight: 2.9990 chunk 2 optimal weight: 0.9990 chunk 5 optimal weight: 0.5980 chunk 19 optimal weight: 0.9990 chunk 22 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.113817 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.099167 restraints weight = 15914.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.102350 restraints weight = 6772.326| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.104307 restraints weight = 3729.314| |-----------------------------------------------------------------------------| r_work (final): 0.3689 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7203 moved from start: 0.6969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2055 Z= 0.177 Angle : 0.468 4.081 2768 Z= 0.251 Chirality : 0.027 0.089 301 Planarity : 0.002 0.018 345 Dihedral : 3.819 14.741 267 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 3.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.48 % Favored : 96.52 % Rotamer: Outliers : 0.00 % Allowed : 15.38 % Favored : 84.62 % 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 (0.57), residues: 230 helix: 2.13 (0.40), residues: 184 sheet: None (None), residues: 0 loop : -1.84 (0.71), residues: 46 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP B 314 HIS 0.003 0.001 HIS B 105 PHE 0.010 0.001 PHE B 396 TYR 0.016 0.001 TYR B 317 ARG 0.002 0.000 ARG B 306 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1692.97 seconds wall clock time: 30 minutes 24.18 seconds (1824.18 seconds total)