Starting phenix.real_space_refine on Thu Jul 18 21:13:41 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7srq_25401/07_2024/7srq_25401.cif" } resolution = 2.7 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= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1855 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 14 5.16 5 C 1323 2.51 5 N 295 2.21 5 O 328 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "R ASP 135": "OD1" <-> "OD2" Residue "R PHE 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 1960 Number of models: 1 Model: "" Number of chains: 2 Chain: "R" Number of atoms: 1922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 1922 Classifications: {'peptide': 254} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 12, 'TRANS': 241} Chain breaks: 2 Unresolved non-hydrogen bonds: 85 Unresolved non-hydrogen angles: 104 Unresolved non-hydrogen dihedrals: 70 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 37 Chain: "R" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 38 Unusual residues: {'7LD': 1, 'NAG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 2.94, per 1000 atoms: 1.50 Number of scatterers: 1960 At special positions: 0 Unit cell: (51.1943, 56.4005, 75.4899, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 14 16.00 O 328 8.00 N 295 7.00 C 1323 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS R 128 " - pdb=" SG CYS R 207 " distance=2.03 Simple disulfide: pdb=" SG CYS R 350 " - pdb=" SG CYS R 353 " 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 Links applied NAG-ASN " NAG R 501 " - " ASN R 204 " Time building additional restraints: 0.78 Conformation dependent library (CDL) restraints added in 328.9 milliseconds 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 486 Finding SS restraints... Secondary structure from input PDB file: 13 helices and 0 sheets defined 86.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.21 Creating SS restraints... Processing helix chain 'R' and resid 56 through 82 removed outlier: 3.894A pdb=" N LEU R 60 " --> pdb=" O TRP R 56 " (cutoff:3.500A) Proline residue: R 67 - end of helix removed outlier: 3.686A pdb=" N ASN R 72 " --> pdb=" O THR R 68 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU R 82 " --> pdb=" O ALA R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 87 through 117 removed outlier: 4.005A pdb=" N TYR R 91 " --> pdb=" O TYR R 87 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N PHE R 92 " --> pdb=" O ALA R 88 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU R 93 " --> pdb=" O THR R 89 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER R 95 " --> pdb=" O TYR R 91 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU R 96 " --> pdb=" O PHE R 92 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N MET R 108 " --> pdb=" O GLY R 104 " (cutoff:3.500A) Proline residue: R 109 - end of helix Processing helix chain 'R' and resid 126 through 159 removed outlier: 4.110A pdb=" N ALA R 130 " --> pdb=" O VAL R 126 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER R 139 " --> pdb=" O ASP R 135 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N THR R 140 " --> pdb=" O VAL R 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS R 145 " --> pdb=" O ALA R 141 " (cutoff:3.500A) Processing helix chain 'R' and resid 169 through 188 Processing helix chain 'R' and resid 188 through 193 removed outlier: 4.095A pdb=" N ILE R 192 " --> pdb=" O ILE R 188 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS R 193 " --> pdb=" O PRO R 189 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 188 through 193' Processing helix chain 'R' and resid 201 through 205 removed outlier: 3.579A pdb=" N ILE R 205 " --> pdb=" O PRO R 202 " (cutoff:3.500A) Processing helix chain 'R' and resid 215 through 226 removed outlier: 3.726A pdb=" N LEU R 219 " --> pdb=" O GLY R 215 " (cutoff:3.500A) Processing helix chain 'R' and resid 226 through 242 removed outlier: 3.616A pdb=" N PHE R 238 " --> pdb=" O ILE R 234 " (cutoff:3.500A) Processing helix chain 'R' and resid 323 through 333 removed outlier: 3.590A pdb=" N GLY R 327 " --> pdb=" O SER R 323 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL R 329 " --> pdb=" O VAL R 325 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE R 333 " --> pdb=" O VAL R 329 " (cutoff:3.500A) Processing helix chain 'R' and resid 334 through 336 No H-bonds generated for 'chain 'R' and resid 334 through 336' Processing helix chain 'R' and resid 337 through 350 removed outlier: 3.616A pdb=" N PHE R 341 " --> pdb=" O TRP R 337 " (cutoff:3.500A) Processing helix chain 'R' and resid 354 through 382 removed outlier: 3.543A pdb=" N MET R 360 " --> pdb=" O THR R 356 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU R 361 " --> pdb=" O THR R 357 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N TRP R 367 " --> pdb=" O GLU R 363 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE R 368 " --> pdb=" O ILE R 364 " (cutoff:3.500A) Proline residue: R 377 - end of helix Processing helix chain 'R' and resid 384 through 394 removed outlier: 3.645A pdb=" N ARG R 388 " --> pdb=" O ASN R 384 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY R 392 " --> pdb=" O ARG R 388 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG R 393 " --> pdb=" O ASP R 389 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N TYR R 394 " --> pdb=" O ALA R 390 " (cutoff:3.500A) 131 hydrogen bonds defined for protein. 390 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.48 Time building geometry restraints manager: 0.81 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 567 1.34 - 1.46: 441 1.46 - 1.58: 984 1.58 - 1.69: 0 1.69 - 1.81: 22 Bond restraints: 2014 Sorted by residual: bond pdb=" C14 7LD R 502 " pdb=" C16 7LD R 502 " ideal model delta sigma weight residual 1.525 1.402 0.123 2.00e-02 2.50e+03 3.75e+01 bond pdb=" C11 7LD R 502 " pdb=" C9 7LD R 502 " ideal model delta sigma weight residual 1.525 1.406 0.119 2.00e-02 2.50e+03 3.52e+01 bond pdb=" C10 7LD R 502 " pdb=" C14 7LD R 502 " ideal model delta sigma weight residual 1.501 1.397 0.104 2.00e-02 2.50e+03 2.72e+01 bond pdb=" C15 7LD R 502 " pdb=" C7 7LD R 502 " ideal model delta sigma weight residual 1.491 1.396 0.095 2.00e-02 2.50e+03 2.27e+01 bond pdb=" C3 7LD R 502 " pdb=" C7 7LD R 502 " ideal model delta sigma weight residual 1.414 1.322 0.092 2.00e-02 2.50e+03 2.11e+01 ... (remaining 2009 not shown) Histogram of bond angle deviations from ideal: 100.02 - 106.86: 64 106.86 - 113.70: 1170 113.70 - 120.55: 852 120.55 - 127.39: 653 127.39 - 134.23: 28 Bond angle restraints: 2767 Sorted by residual: angle pdb=" CA LEU R 334 " pdb=" C LEU R 334 " pdb=" O LEU R 334 " ideal model delta sigma weight residual 120.90 116.80 4.10 1.07e+00 8.73e-01 1.47e+01 angle pdb=" CA PHE R 331 " pdb=" CB PHE R 331 " pdb=" CG PHE R 331 " ideal model delta sigma weight residual 113.80 117.51 -3.71 1.00e+00 1.00e+00 1.37e+01 angle pdb=" CA LEU R 326 " pdb=" C LEU R 326 " pdb=" O LEU R 326 " ideal model delta sigma weight residual 120.80 117.09 3.71 1.05e+00 9.07e-01 1.25e+01 angle pdb=" N TRP R 337 " pdb=" CA TRP R 337 " pdb=" C TRP R 337 " ideal model delta sigma weight residual 113.50 109.42 4.08 1.23e+00 6.61e-01 1.10e+01 angle pdb=" CA PHE R 330 " pdb=" CB PHE R 330 " pdb=" CG PHE R 330 " ideal model delta sigma weight residual 113.80 116.95 -3.15 1.00e+00 1.00e+00 9.92e+00 ... (remaining 2762 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.36: 1153 30.36 - 60.72: 24 60.72 - 91.08: 4 91.08 - 121.45: 0 121.45 - 151.81: 1 Dihedral angle restraints: 1182 sinusoidal: 438 harmonic: 744 Sorted by residual: dihedral pdb=" CB CYS R 128 " pdb=" SG CYS R 128 " pdb=" SG CYS R 207 " pdb=" CB CYS R 207 " ideal model delta sinusoidal sigma weight residual -86.00 -150.42 64.42 1 1.00e+01 1.00e-02 5.46e+01 dihedral pdb=" C16 7LD R 502 " pdb=" C17 7LD R 502 " pdb=" N3 7LD R 502 " pdb=" C18 7LD R 502 " ideal model delta sinusoidal sigma weight residual 91.75 -116.44 -151.81 1 3.00e+01 1.11e-03 2.01e+01 dihedral pdb=" CA PHE R 117 " pdb=" C PHE R 117 " pdb=" N GLU R 118 " pdb=" CA GLU R 118 " ideal model delta harmonic sigma weight residual -180.00 -161.79 -18.21 0 5.00e+00 4.00e-02 1.33e+01 ... (remaining 1179 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.066: 303 0.066 - 0.132: 37 0.132 - 0.198: 6 0.198 - 0.263: 0 0.263 - 0.329: 2 Chirality restraints: 348 Sorted by residual: chirality pdb=" C14 7LD R 502 " pdb=" C10 7LD R 502 " pdb=" C13 7LD R 502 " pdb=" C16 7LD R 502 " both_signs ideal model delta sigma weight residual False 2.63 2.30 0.33 2.00e-01 2.50e+01 2.71e+00 chirality pdb=" C11 7LD R 502 " pdb=" C15 7LD R 502 " pdb=" C9 7LD R 502 " pdb=" N2 7LD R 502 " both_signs ideal model delta sigma weight residual False 2.48 2.18 0.30 2.00e-01 2.50e+01 2.21e+00 chirality pdb=" CA PHE R 333 " pdb=" N PHE R 333 " pdb=" C PHE R 333 " pdb=" CB PHE R 333 " both_signs ideal model delta sigma weight residual False 2.51 2.70 -0.19 2.00e-01 2.50e+01 8.73e-01 ... (remaining 345 not shown) Planarity restraints: 326 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE R 188 " 0.042 5.00e-02 4.00e+02 6.39e-02 6.53e+00 pdb=" N PRO R 189 " -0.110 5.00e-02 4.00e+02 pdb=" CA PRO R 189 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO R 189 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TYR R 370 " 0.014 2.00e-02 2.50e+03 1.24e-02 3.08e+00 pdb=" CG TYR R 370 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 TYR R 370 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 TYR R 370 " 0.001 2.00e-02 2.50e+03 pdb=" CE1 TYR R 370 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR R 370 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR R 370 " 0.000 2.00e-02 2.50e+03 pdb=" OH TYR R 370 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP R 337 " 0.016 2.00e-02 2.50e+03 1.09e-02 2.99e+00 pdb=" CG TRP R 337 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 TRP R 337 " -0.000 2.00e-02 2.50e+03 pdb=" CD2 TRP R 337 " 0.005 2.00e-02 2.50e+03 pdb=" NE1 TRP R 337 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 TRP R 337 " 0.004 2.00e-02 2.50e+03 pdb=" CE3 TRP R 337 " 0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP R 337 " 0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP R 337 " -0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP R 337 " -0.002 2.00e-02 2.50e+03 ... (remaining 323 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 560 2.82 - 3.34: 2081 3.34 - 3.86: 3106 3.86 - 4.38: 3379 4.38 - 4.90: 5925 Nonbonded interactions: 15051 Sorted by model distance: nonbonded pdb=" O CYS R 147 " pdb=" OG SER R 150 " model vdw 2.296 2.440 nonbonded pdb=" O PHE R 92 " pdb=" OG SER R 95 " model vdw 2.416 2.440 nonbonded pdb=" O ILE R 174 " pdb=" OG1 THR R 177 " model vdw 2.572 2.440 nonbonded pdb=" C10 7LD R 502 " pdb=" O1 7LD R 502 " model vdw 2.580 2.672 nonbonded pdb=" O GLY R 369 " pdb=" OG SER R 372 " model vdw 2.633 2.440 ... (remaining 15046 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.920 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.010 Extract box with map and model: 0.080 Check model and map are aligned: 0.010 Set scattering table: 0.020 Process input model: 12.300 Find NCS groups from input model: 0.020 Set up NCS constraints: 0.000 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:12.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6914 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 0.123 2014 Z= 0.459 Angle : 0.801 7.824 2767 Z= 0.467 Chirality : 0.051 0.329 348 Planarity : 0.006 0.064 325 Dihedral : 14.144 151.807 690 Min Nonbonded Distance : 2.296 Molprobity Statistics. All-atom Clashscore : 8.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 1.50 % Allowed : 0.00 % Favored : 98.50 % 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: 0.29 (0.52), residues: 248 helix: 0.73 (0.37), residues: 189 sheet: None (None), residues: 0 loop : -1.36 (0.76), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP R 337 HIS 0.005 0.002 HIS R 145 PHE 0.020 0.001 PHE R 331 TYR 0.030 0.002 TYR R 370 ARG 0.000 0.000 ARG R 213 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 53 time to evaluate : 0.219 Fit side-chains revert: symmetry clash REVERT: R 331 PHE cc_start: 0.7019 (OUTLIER) cc_final: 0.6771 (p90) outliers start: 3 outliers final: 2 residues processed: 55 average time/residue: 0.3949 time to fit residues: 22.9029 Evaluate side-chains 46 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 43 time to evaluate : 0.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 330 PHE Chi-restraints excluded: chain R residue 331 PHE Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 21 optimal weight: 0.6980 chunk 18 optimal weight: 0.0770 chunk 10 optimal weight: 0.6980 chunk 6 optimal weight: 0.6980 chunk 12 optimal weight: 0.0030 chunk 19 optimal weight: 0.1980 chunk 7 optimal weight: 0.0870 chunk 11 optimal weight: 0.3980 chunk 14 optimal weight: 0.9980 chunk 22 optimal weight: 0.4980 chunk 15 optimal weight: 0.0670 overall best weight: 0.0864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 354 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6919 moved from start: 0.1376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 2014 Z= 0.179 Angle : 0.635 10.515 2767 Z= 0.304 Chirality : 0.042 0.188 348 Planarity : 0.005 0.046 325 Dihedral : 11.058 131.807 312 Min Nonbonded Distance : 2.283 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 3.50 % Allowed : 15.00 % Favored : 81.50 % 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: 1.77 (0.53), residues: 248 helix: 1.75 (0.37), residues: 189 sheet: None (None), residues: 0 loop : -0.68 (0.78), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP R 144 HIS 0.004 0.001 HIS R 145 PHE 0.014 0.001 PHE R 331 TYR 0.026 0.002 TYR R 370 ARG 0.005 0.001 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 44 time to evaluate : 0.205 Fit side-chains revert: symmetry clash outliers start: 7 outliers final: 1 residues processed: 47 average time/residue: 0.4495 time to fit residues: 22.1891 Evaluate side-chains 42 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 41 time to evaluate : 0.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 112 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 6 optimal weight: 0.9980 chunk 22 optimal weight: 0.3980 chunk 24 optimal weight: 0.0970 chunk 20 optimal weight: 0.2980 chunk 7 optimal weight: 0.2980 chunk 18 optimal weight: 0.7980 chunk 17 optimal weight: 0.6980 chunk 11 optimal weight: 0.6980 chunk 2 optimal weight: 0.0870 chunk 10 optimal weight: 0.5980 chunk 15 optimal weight: 0.3980 overall best weight: 0.2356 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 354 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7013 moved from start: 0.1781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 2014 Z= 0.237 Angle : 0.629 7.585 2767 Z= 0.308 Chirality : 0.043 0.203 348 Planarity : 0.004 0.041 325 Dihedral : 8.943 104.314 306 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 4.00 % Allowed : 16.50 % Favored : 79.50 % 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: 2.01 (0.53), residues: 248 helix: 1.73 (0.37), residues: 198 sheet: None (None), residues: 0 loop : -0.16 (0.89), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 144 HIS 0.003 0.001 HIS R 145 PHE 0.012 0.001 PHE R 217 TYR 0.010 0.002 TYR R 154 ARG 0.003 0.001 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 44 time to evaluate : 0.205 Fit side-chains revert: symmetry clash outliers start: 8 outliers final: 2 residues processed: 48 average time/residue: 0.4446 time to fit residues: 22.4161 Evaluate side-chains 45 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 0.199 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 209 LEU Chi-restraints excluded: chain R residue 331 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 22 optimal weight: 0.0770 chunk 24 optimal weight: 0.2980 chunk 11 optimal weight: 0.2980 chunk 21 optimal weight: 0.6980 chunk 6 optimal weight: 0.7980 chunk 20 optimal weight: 0.0980 chunk 13 optimal weight: 0.2980 chunk 0 optimal weight: 0.9990 chunk 17 optimal weight: 0.6980 chunk 9 optimal weight: 0.6980 chunk 16 optimal weight: 0.1980 overall best weight: 0.1938 ------------------------------------------------------------------------------- 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: 0.7005 moved from start: 0.2044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 2014 Z= 0.229 Angle : 0.651 7.015 2767 Z= 0.314 Chirality : 0.042 0.193 348 Planarity : 0.004 0.037 325 Dihedral : 7.828 82.777 306 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 7.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 4.50 % Allowed : 19.50 % Favored : 76.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.25 (0.55), residues: 248 helix: 1.84 (0.37), residues: 199 sheet: None (None), residues: 0 loop : 0.18 (0.97), residues: 49 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 144 HIS 0.004 0.002 HIS R 145 PHE 0.011 0.001 PHE R 92 TYR 0.023 0.002 TYR R 370 ARG 0.002 0.001 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 44 time to evaluate : 0.195 Fit side-chains revert: symmetry clash outliers start: 9 outliers final: 5 residues processed: 50 average time/residue: 0.4406 time to fit residues: 23.1503 Evaluate side-chains 49 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 44 time to evaluate : 0.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 94 MET Chi-restraints excluded: chain R residue 209 LEU Chi-restraints excluded: chain R residue 331 PHE Chi-restraints excluded: chain R residue 332 LEU Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 0 optimal weight: 0.9990 chunk 12 optimal weight: 0.7980 chunk 21 optimal weight: 0.7980 chunk 6 optimal weight: 0.8980 chunk 8 optimal weight: 0.0970 chunk 4 optimal weight: 0.5980 chunk 14 optimal weight: 1.9990 chunk 5 optimal weight: 0.4980 chunk 24 optimal weight: 0.0870 chunk 20 optimal weight: 0.3980 chunk 11 optimal weight: 0.1980 overall best weight: 0.2556 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 344 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7029 moved from start: 0.2268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 2014 Z= 0.263 Angle : 0.677 7.585 2767 Z= 0.323 Chirality : 0.043 0.200 348 Planarity : 0.004 0.035 325 Dihedral : 7.028 64.811 306 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 3.50 % Allowed : 22.00 % Favored : 74.50 % 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: 2.01 (0.54), residues: 248 helix: 1.76 (0.37), residues: 199 sheet: None (None), residues: 0 loop : -0.33 (0.86), residues: 49 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 144 HIS 0.005 0.002 HIS R 145 PHE 0.011 0.002 PHE R 217 TYR 0.010 0.002 TYR R 154 ARG 0.002 0.000 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 41 time to evaluate : 0.201 Fit side-chains revert: symmetry clash outliers start: 7 outliers final: 5 residues processed: 45 average time/residue: 0.4661 time to fit residues: 21.9839 Evaluate side-chains 45 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 40 time to evaluate : 0.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 94 MET Chi-restraints excluded: chain R residue 209 LEU Chi-restraints excluded: chain R residue 331 PHE Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 347 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 2 optimal weight: 0.8980 chunk 8 optimal weight: 0.0970 chunk 12 optimal weight: 0.3980 chunk 23 optimal weight: 0.1980 chunk 13 optimal weight: 0.4980 chunk 17 optimal weight: 0.6980 chunk 20 optimal weight: 0.7980 chunk 24 optimal weight: 0.2980 chunk 15 optimal weight: 0.6980 chunk 14 optimal weight: 0.6980 chunk 11 optimal weight: 0.3980 overall best weight: 0.2778 ------------------------------------------------------------------------------- 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: 0.7054 moved from start: 0.2505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 2014 Z= 0.277 Angle : 0.686 7.418 2767 Z= 0.327 Chirality : 0.044 0.207 348 Planarity : 0.004 0.035 325 Dihedral : 6.225 40.503 306 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 3.50 % Allowed : 21.00 % Favored : 75.50 % 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: 1.80 (0.53), residues: 248 helix: 1.70 (0.37), residues: 197 sheet: None (None), residues: 0 loop : -0.71 (0.79), residues: 51 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP R 144 HIS 0.003 0.002 HIS R 145 PHE 0.011 0.002 PHE R 217 TYR 0.011 0.002 TYR R 154 ARG 0.002 0.001 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 38 time to evaluate : 0.222 Fit side-chains outliers start: 7 outliers final: 6 residues processed: 41 average time/residue: 0.4875 time to fit residues: 20.9904 Evaluate side-chains 43 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 37 time to evaluate : 0.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 94 MET Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 182 ILE Chi-restraints excluded: chain R residue 331 PHE Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 347 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 14 optimal weight: 0.6980 chunk 9 optimal weight: 0.9980 chunk 7 optimal weight: 0.2980 chunk 4 optimal weight: 0.0980 chunk 15 optimal weight: 0.1980 chunk 16 optimal weight: 0.0870 chunk 11 optimal weight: 0.1980 chunk 2 optimal weight: 0.9980 chunk 18 optimal weight: 0.1980 chunk 21 optimal weight: 0.4980 chunk 23 optimal weight: 0.0670 overall best weight: 0.1296 ------------------------------------------------------------------------------- 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: 0.6989 moved from start: 0.2576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 2014 Z= 0.204 Angle : 0.660 6.723 2767 Z= 0.311 Chirality : 0.040 0.112 348 Planarity : 0.004 0.037 325 Dihedral : 5.764 39.052 306 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 4.00 % Allowed : 21.50 % Favored : 74.50 % 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: 2.12 (0.54), residues: 248 helix: 1.90 (0.38), residues: 197 sheet: None (None), residues: 0 loop : -0.48 (0.84), residues: 51 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 144 HIS 0.003 0.001 HIS R 145 PHE 0.011 0.001 PHE R 330 TYR 0.007 0.001 TYR R 154 ARG 0.002 0.000 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 39 time to evaluate : 0.190 Fit side-chains revert: symmetry clash outliers start: 8 outliers final: 5 residues processed: 43 average time/residue: 0.4628 time to fit residues: 20.9228 Evaluate side-chains 43 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 38 time to evaluate : 0.206 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 94 MET Chi-restraints excluded: chain R residue 182 ILE Chi-restraints excluded: chain R residue 331 PHE Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 347 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 21 optimal weight: 0.6980 chunk 22 optimal weight: 0.0980 chunk 23 optimal weight: 0.7980 chunk 13 optimal weight: 0.0060 chunk 9 optimal weight: 0.9980 chunk 17 optimal weight: 0.5980 chunk 6 optimal weight: 0.9980 chunk 20 optimal weight: 0.0980 chunk 14 optimal weight: 1.9990 chunk 11 optimal weight: 0.0980 chunk 16 optimal weight: 0.0970 overall best weight: 0.0794 ------------------------------------------------------------------------------- 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: 0.6936 moved from start: 0.2686 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 2014 Z= 0.184 Angle : 0.666 6.846 2767 Z= 0.313 Chirality : 0.040 0.138 348 Planarity : 0.004 0.038 325 Dihedral : 5.508 43.445 306 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 3.50 % Allowed : 23.00 % 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: 2.23 (0.54), residues: 248 helix: 1.98 (0.38), residues: 196 sheet: None (None), residues: 0 loop : -0.38 (0.85), residues: 52 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 144 HIS 0.002 0.001 HIS R 145 PHE 0.009 0.001 PHE R 330 TYR 0.021 0.001 TYR R 370 ARG 0.002 0.000 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 43 time to evaluate : 0.207 Fit side-chains revert: symmetry clash REVERT: R 63 MET cc_start: 0.3682 (tmm) cc_final: 0.3381 (ttm) outliers start: 7 outliers final: 3 residues processed: 47 average time/residue: 0.4504 time to fit residues: 22.2483 Evaluate side-chains 43 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 40 time to evaluate : 0.206 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 94 MET Chi-restraints excluded: chain R residue 182 ILE Chi-restraints excluded: chain R residue 331 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 24 optimal weight: 0.0170 chunk 22 optimal weight: 0.0870 chunk 19 optimal weight: 0.0870 chunk 2 optimal weight: 0.5980 chunk 15 optimal weight: 0.0770 chunk 12 optimal weight: 0.0570 chunk 21 optimal weight: 0.0770 chunk 6 optimal weight: 0.9990 chunk 18 optimal weight: 0.3980 chunk 5 optimal weight: 0.6980 chunk 8 optimal weight: 0.6980 overall best weight: 0.0630 ------------------------------------------------------------------------------- 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: 0.6903 moved from start: 0.2882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 2014 Z= 0.182 Angle : 0.686 7.485 2767 Z= 0.319 Chirality : 0.040 0.149 348 Planarity : 0.004 0.035 325 Dihedral : 5.246 41.840 306 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 2.00 % Allowed : 27.00 % Favored : 71.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.42 (0.54), residues: 248 helix: 2.14 (0.38), residues: 196 sheet: None (None), residues: 0 loop : -0.49 (0.83), residues: 52 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 144 HIS 0.002 0.001 HIS R 145 PHE 0.009 0.001 PHE R 330 TYR 0.009 0.001 TYR R 370 ARG 0.002 0.000 ARG R 153 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 43 time to evaluate : 0.205 Fit side-chains revert: symmetry clash REVERT: R 63 MET cc_start: 0.3709 (tmm) cc_final: 0.3318 (ttm) outliers start: 4 outliers final: 2 residues processed: 44 average time/residue: 0.4576 time to fit residues: 21.1501 Evaluate side-chains 45 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 0.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 182 ILE Chi-restraints excluded: chain R residue 331 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 20 optimal weight: 0.0770 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 0.5980 chunk 17 optimal weight: 0.2980 chunk 1 optimal weight: 0.0980 chunk 14 optimal weight: 0.6980 chunk 22 optimal weight: 0.5980 chunk 13 optimal weight: 0.4980 chunk 0 optimal weight: 0.9990 chunk 15 optimal weight: 0.1980 chunk 9 optimal weight: 0.7980 overall best weight: 0.2338 ------------------------------------------------------------------------------- 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: 0.7008 moved from start: 0.2900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 2014 Z= 0.261 Angle : 0.708 7.594 2767 Z= 0.333 Chirality : 0.041 0.142 348 Planarity : 0.004 0.031 325 Dihedral : 5.588 43.000 306 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 2.00 % Allowed : 26.50 % Favored : 71.50 % 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: 2.12 (0.54), residues: 248 helix: 1.95 (0.38), residues: 196 sheet: None (None), residues: 0 loop : -0.66 (0.80), residues: 52 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 367 HIS 0.003 0.001 HIS R 145 PHE 0.011 0.001 PHE R 330 TYR 0.027 0.002 TYR R 370 ARG 0.003 0.000 ARG R 153 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 496 Ramachandran restraints generated. 248 Oldfield, 0 Emsley, 248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 45 time to evaluate : 0.207 Fit side-chains REVERT: R 63 MET cc_start: 0.3733 (tmm) cc_final: 0.3306 (tmm) outliers start: 4 outliers final: 3 residues processed: 47 average time/residue: 0.4410 time to fit residues: 21.7500 Evaluate side-chains 45 residues out of total 222 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 42 time to evaluate : 0.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 74 LEU Chi-restraints excluded: chain R residue 182 ILE Chi-restraints excluded: chain R residue 331 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 25 random chunks: chunk 9 optimal weight: 0.9980 chunk 24 optimal weight: 0.6980 chunk 0 optimal weight: 0.9980 chunk 4 optimal weight: 0.3980 chunk 3 optimal weight: 0.0970 chunk 5 optimal weight: 0.3980 chunk 20 optimal weight: 0.2980 chunk 23 optimal weight: 0.5980 chunk 10 optimal weight: 0.0370 chunk 2 optimal weight: 0.6980 chunk 6 optimal weight: 0.0970 overall best weight: 0.1854 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.156629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3945 r_free = 0.3945 target = 0.144254 restraints weight = 2611.011| |-----------------------------------------------------------------------------| r_work (start): 0.3944 rms_B_bonded: 1.53 r_work: 0.3855 rms_B_bonded: 2.23 restraints_weight: 0.5000 r_work: 0.3730 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3730 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7398 moved from start: 0.2955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 2014 Z= 0.239 Angle : 0.731 7.490 2767 Z= 0.342 Chirality : 0.041 0.117 348 Planarity : 0.004 0.030 325 Dihedral : 5.686 42.585 306 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 1.50 % Allowed : 28.50 % Favored : 70.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.03 (0.53), residues: 248 helix: 1.88 (0.37), residues: 196 sheet: None (None), residues: 0 loop : -0.67 (0.80), residues: 52 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 121 HIS 0.003 0.001 HIS R 145 PHE 0.011 0.001 PHE R 217 TYR 0.008 0.001 TYR R 370 ARG 0.002 0.000 ARG R 153 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1245.37 seconds wall clock time: 22 minutes 22.48 seconds (1342.48 seconds total)