Starting phenix.real_space_refine on Mon Jun 24 14:44:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ybe_39117/06_2024/8ybe_39117.pdb" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.018 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 6 5.16 5 C 1873 2.51 5 N 473 2.21 5 O 758 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 164": "OE1" <-> "OE2" Residue "A GLU 300": "OE1" <-> "OE2" Residue "A GLU 304": "OE1" <-> "OE2" Residue "A GLU 314": "OE1" <-> "OE2" Residue "A GLU 317": "OE1" <-> "OE2" Residue "A GLU 336": "OE1" <-> "OE2" Residue "A GLU 354": "OE1" <-> "OE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 3110 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 2890 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 370, 2879 Classifications: {'peptide': 370} Link IDs: {'PTRANS': 21, 'TRANS': 348} Conformer: "B" Number of residues, atoms: 370, 2879 Classifications: {'peptide': 370} Link IDs: {'PTRANS': 21, 'TRANS': 348} bond proxies already assigned to first conformer: 2936 Chain: "B" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'GLC': 2} 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 Chain: "A" Number of atoms: 197 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 197 Classifications: {'water': 197} Link IDs: {None: 196} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N AARG A 393 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARG A 393 " occ=0.50 Time building chain proxies: 3.93, per 1000 atoms: 1.26 Number of scatterers: 3110 At special positions: 0 Unit cell: (50.0692, 62.7628, 77.572, 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 6 16.00 O 758 8.00 N 473 7.00 C 1873 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 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 ALPHA1-4 " GLC B 1 " - " GLC B 2 " Time building additional restraints: 1.62 Conformation dependent library (CDL) restraints added in 1.1 seconds 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 684 Finding SS restraints... Secondary structure from input PDB file: 17 helices and 4 sheets defined 54.9% alpha, 11.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.36 Creating SS restraints... Processing helix chain 'A' and resid 42 through 58 Processing helix chain 'A' and resid 68 through 80 Proline residue: A 74 - end of helix Processing helix chain 'A' and resid 90 through 100 removed outlier: 3.716A pdb=" N GLY A 94 " --> pdb=" O HIS A 90 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N GLY A 95 " --> pdb=" O ASP A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 115 Processing helix chain 'A' and resid 116 through 123 Processing helix chain 'A' and resid 157 through 168 Processing helix chain 'A' and resid 179 through 190 removed outlier: 3.768A pdb=" N THR A 183 " --> pdb=" O GLU A 179 " (cutoff:3.500A) Proline residue: A 185 - end of helix removed outlier: 4.339A pdb=" N ASP A 190 " --> pdb=" O LEU A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 227 Processing helix chain 'A' and resid 235 through 245 Processing helix chain 'A' and resid 254 through 256 No H-bonds generated for 'chain 'A' and resid 254 through 256' Processing helix chain 'A' and resid 257 through 265 Processing helix chain 'A' and resid 298 through 309 Processing helix chain 'A' and resid 312 through 323 Processing helix chain 'A' and resid 330 through 338 removed outlier: 3.795A pdb=" N GLU A 336 " --> pdb=" O SER A 332 " (cutoff:3.500A) Processing helix chain 'A' and resid 340 through 353 Processing helix chain 'A' and resid 360 through 379 removed outlier: 4.457A pdb=" N ALA A 364 " --> pdb=" O PRO A 360 " (cutoff:3.500A) Processing helix chain 'A' and resid 382 through 396 Processing sheet with id=AA1, first strand: chain 'A' and resid 60 through 64 removed outlier: 6.350A pdb=" N LEU A 33 " --> pdb=" O THR A 62 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N GLU A 64 " --> pdb=" O LEU A 33 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ILE A 35 " --> pdb=" O GLU A 64 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N ILE A 85 " --> pdb=" O LYS A 32 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N VAL A 34 " --> pdb=" O ILE A 85 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N PHE A 87 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N TRP A 36 " --> pdb=" O PHE A 87 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N ALA A 89 " --> pdb=" O TRP A 36 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ALA A 290 " --> pdb=" O PRO A 133 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 124 through 125 Processing sheet with id=AA3, first strand: chain 'A' and resid 171 through 173 removed outlier: 8.222A pdb=" N SER A 171 " --> pdb=" O ALA A 249 " (cutoff:3.500A) removed outlier: 7.455A pdb=" N THR A 251 " --> pdb=" O SER A 171 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N LEU A 173 " --> pdb=" O THR A 251 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ASN A 253 " --> pdb=" O LEU A 173 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N ALA A 249 " --> pdb=" O ASN A 144 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 196 through 198 removed outlier: 3.668A pdb=" N LYS A 196 " --> pdb=" O ASP A 203 " (cutoff:3.500A) 149 hydrogen bonds defined for protein. 433 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: 0.89 Time building geometry restraints manager: 1.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 544 1.32 - 1.44: 729 1.44 - 1.56: 1698 1.56 - 1.68: 0 1.68 - 1.81: 12 Bond restraints: 2983 Sorted by residual: bond pdb=" C ALA A 172 " pdb=" O ALA A 172 " ideal model delta sigma weight residual 1.236 1.199 0.037 1.15e-02 7.56e+03 1.05e+01 bond pdb=" CA ARG A 380 " pdb=" C ARG A 380 " ideal model delta sigma weight residual 1.524 1.484 0.039 1.29e-02 6.01e+03 9.19e+00 bond pdb=" CA LYS A 201 " pdb=" C LYS A 201 " ideal model delta sigma weight residual 1.519 1.486 0.034 1.14e-02 7.69e+03 8.68e+00 bond pdb=" C ALA A 327 " pdb=" O ALA A 327 " ideal model delta sigma weight residual 1.234 1.202 0.032 1.22e-02 6.72e+03 6.97e+00 bond pdb=" CA LYS A 32 " pdb=" C LYS A 32 " ideal model delta sigma weight residual 1.521 1.489 0.032 1.24e-02 6.50e+03 6.66e+00 ... (remaining 2978 not shown) Histogram of bond angle deviations from ideal: 99.53 - 106.44: 96 106.44 - 113.35: 1629 113.35 - 120.26: 1078 120.26 - 127.17: 1207 127.17 - 134.08: 40 Bond angle restraints: 4050 Sorted by residual: angle pdb=" N PRO A 357 " pdb=" CA PRO A 357 " pdb=" C PRO A 357 " ideal model delta sigma weight residual 111.68 102.68 9.00 1.67e+00 3.59e-01 2.90e+01 angle pdb=" N SER A 296 " pdb=" CA SER A 296 " pdb=" C SER A 296 " ideal model delta sigma weight residual 109.48 116.86 -7.38 1.44e+00 4.82e-01 2.63e+01 angle pdb=" N PRO A 297 " pdb=" CA PRO A 297 " pdb=" C PRO A 297 " ideal model delta sigma weight residual 114.35 108.38 5.97 1.25e+00 6.40e-01 2.28e+01 angle pdb=" C MET A 356 " pdb=" N PRO A 357 " pdb=" CA PRO A 357 " ideal model delta sigma weight residual 120.14 115.17 4.97 1.06e+00 8.90e-01 2.20e+01 angle pdb=" O ASP A 91 " pdb=" C ASP A 91 " pdb=" N ARG A 92 " ideal model delta sigma weight residual 122.20 127.09 -4.89 1.14e+00 7.69e-01 1.84e+01 ... (remaining 4045 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.04: 1614 17.04 - 34.09: 132 34.09 - 51.13: 48 51.13 - 68.17: 16 68.17 - 85.21: 4 Dihedral angle restraints: 1814 sinusoidal: 744 harmonic: 1070 Sorted by residual: dihedral pdb=" CA ASP A 56 " pdb=" C ASP A 56 " pdb=" N THR A 57 " pdb=" CA THR A 57 " ideal model delta harmonic sigma weight residual 180.00 -164.28 -15.72 0 5.00e+00 4.00e-02 9.89e+00 dihedral pdb=" CB GLU A 137 " pdb=" CG GLU A 137 " pdb=" CD GLU A 137 " pdb=" OE1 GLU A 137 " ideal model delta sinusoidal sigma weight residual 0.00 85.21 -85.21 1 3.00e+01 1.11e-03 9.78e+00 dihedral pdb=" N GLN A 381 " pdb=" CA GLN A 381 " pdb=" CB GLN A 381 " pdb=" CG GLN A 381 " ideal model delta sinusoidal sigma weight residual -180.00 -121.35 -58.65 3 1.50e+01 4.44e-03 9.47e+00 ... (remaining 1811 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.068: 374 0.068 - 0.136: 65 0.136 - 0.204: 6 0.204 - 0.273: 0 0.273 - 0.341: 1 Chirality restraints: 446 Sorted by residual: chirality pdb=" C1 GLC B 2 " pdb=" O4 GLC B 1 " pdb=" C2 GLC B 2 " pdb=" O5 GLC B 2 " both_signs ideal model delta sigma weight residual False 2.40 2.44 -0.04 2.00e-02 2.50e+03 4.34e+00 chirality pdb=" C1 GLC B 1 " pdb=" C2 GLC B 1 " pdb=" O1 GLC B 1 " pdb=" O5 GLC B 1 " both_signs ideal model delta sigma weight residual False -2.04 -2.38 0.34 2.00e-01 2.50e+01 2.90e+00 chirality pdb=" CA MET A 347 " pdb=" N MET A 347 " pdb=" C MET A 347 " pdb=" CB MET A 347 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 7.80e-01 ... (remaining 443 not shown) Planarity restraints: 521 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG A 92 " -0.022 2.00e-02 2.50e+03 4.43e-02 1.97e+01 pdb=" C ARG A 92 " 0.077 2.00e-02 2.50e+03 pdb=" O ARG A 92 " -0.029 2.00e-02 2.50e+03 pdb=" N PHE A 93 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A 392 " -0.014 2.00e-02 2.50e+03 2.83e-02 8.02e+00 pdb=" C THR A 392 " 0.049 2.00e-02 2.50e+03 pdb=" O THR A 392 " -0.018 2.00e-02 2.50e+03 pdb=" N AARG A 393 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A 392 " -0.014 2.00e-02 2.50e+03 2.76e-02 7.64e+00 pdb=" C THR A 392 " 0.048 2.00e-02 2.50e+03 pdb=" O THR A 392 " -0.018 2.00e-02 2.50e+03 pdb=" N BARG A 393 " -0.016 2.00e-02 2.50e+03 ... (remaining 518 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 772 2.77 - 3.30: 3381 3.30 - 3.83: 6978 3.83 - 4.37: 8256 4.37 - 4.90: 12524 Nonbonded interactions: 31911 Sorted by model distance: nonbonded pdb=" OH TYR A 193 " pdb=" OD1 ASP A 206 " model vdw 2.236 2.440 nonbonded pdb=" O VAL A 76 " pdb=" OG1 THR A 79 " model vdw 2.298 2.440 nonbonded pdb=" O HOH A 454 " pdb=" O HOH A 592 " model vdw 2.327 2.440 nonbonded pdb=" OD2 ASP A 262 " pdb=" O HOH A 401 " model vdw 2.330 2.440 nonbonded pdb=" O THR A 248 " pdb=" O HOH A 402 " model vdw 2.330 2.440 ... (remaining 31906 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=0.50 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: 1.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 5.810 Check model and map are aligned: 0.020 Set scattering table: 0.040 Process input model: 16.280 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:11.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8076 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 : 0.006 0.042 2983 Z= 0.400 Angle : 0.888 9.000 4050 Z= 0.529 Chirality : 0.053 0.341 446 Planarity : 0.008 0.061 521 Dihedral : 15.835 85.214 1130 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 18.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 2.34 % Allowed : 13.38 % Favored : 84.28 % 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: 1.36 (0.41), residues: 371 helix: 0.91 (0.33), residues: 192 sheet: 0.98 (0.79), residues: 29 loop : 1.15 (0.54), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 88 HIS 0.004 0.001 HIS A 229 PHE 0.013 0.002 PHE A 220 TYR 0.022 0.002 TYR A 181 ARG 0.003 0.001 ARG A 370 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 51 time to evaluate : 0.355 Fit side-chains REVERT: A 29 GLU cc_start: 0.6751 (tt0) cc_final: 0.5984 (mm-30) REVERT: A 98 GLN cc_start: 0.7692 (tp40) cc_final: 0.7436 (tm-30) REVERT: A 128 LYS cc_start: 0.8154 (mtpt) cc_final: 0.7932 (mtpm) REVERT: A 197 TYR cc_start: 0.7370 (t80) cc_final: 0.6600 (t80) REVERT: A 284 PHE cc_start: 0.8597 (OUTLIER) cc_final: 0.6140 (m-10) REVERT: A 354 GLU cc_start: 0.7668 (mm-30) cc_final: 0.6670 (pm20) outliers start: 6 outliers final: 1 residues processed: 55 average time/residue: 1.4078 time to fit residues: 79.5043 Evaluate side-chains 37 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 35 time to evaluate : 0.374 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 137 GLU Chi-restraints excluded: chain A residue 284 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 31 optimal weight: 0.8980 chunk 28 optimal weight: 0.9990 chunk 15 optimal weight: 0.7980 chunk 9 optimal weight: 1.9990 chunk 18 optimal weight: 0.5980 chunk 14 optimal weight: 2.9990 chunk 29 optimal weight: 0.9980 chunk 11 optimal weight: 1.9990 chunk 17 optimal weight: 0.2980 chunk 21 optimal weight: 0.5980 chunk 33 optimal weight: 0.5980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.1045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 2983 Z= 0.248 Angle : 0.629 6.965 4050 Z= 0.333 Chirality : 0.043 0.145 446 Planarity : 0.005 0.053 521 Dihedral : 7.051 69.621 439 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 14.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Rotamer: Outliers : 2.34 % Allowed : 15.72 % Favored : 81.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.42), residues: 371 helix: 0.91 (0.34), residues: 192 sheet: 0.72 (0.97), residues: 24 loop : 1.45 (0.54), residues: 155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.003 0.001 HIS A 65 PHE 0.012 0.002 PHE A 118 TYR 0.023 0.002 TYR A 181 ARG 0.002 0.000 ARG A 124 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 41 time to evaluate : 0.283 Fit side-chains REVERT: A 98 GLN cc_start: 0.7678 (tp40) cc_final: 0.7424 (tm-30) REVERT: A 128 LYS cc_start: 0.7929 (mtpt) cc_final: 0.7712 (mtpm) outliers start: 6 outliers final: 1 residues processed: 46 average time/residue: 1.4411 time to fit residues: 68.0723 Evaluate side-chains 38 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 37 time to evaluate : 0.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 18 optimal weight: 0.8980 chunk 10 optimal weight: 0.7980 chunk 27 optimal weight: 0.1980 chunk 22 optimal weight: 0.7980 chunk 9 optimal weight: 0.7980 chunk 33 optimal weight: 0.0370 chunk 36 optimal weight: 0.6980 chunk 29 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 25 optimal weight: 0.6980 chunk 17 optimal weight: 0.0770 overall best weight: 0.3416 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN A 391 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.1502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 2983 Z= 0.191 Angle : 0.562 6.827 4050 Z= 0.291 Chirality : 0.041 0.121 446 Planarity : 0.005 0.048 521 Dihedral : 5.158 54.430 436 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Rotamer: Outliers : 1.67 % Allowed : 17.06 % Favored : 81.27 % 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: 1.59 (0.44), residues: 371 helix: 0.96 (0.35), residues: 195 sheet: 0.48 (0.98), residues: 24 loop : 1.61 (0.57), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 184 HIS 0.003 0.001 HIS A 65 PHE 0.012 0.002 PHE A 175 TYR 0.018 0.001 TYR A 181 ARG 0.002 0.000 ARG A 124 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 44 time to evaluate : 0.362 Fit side-chains REVERT: A 98 GLN cc_start: 0.7648 (tp40) cc_final: 0.7395 (tm-30) REVERT: A 317 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7511 (tt0) REVERT: A 321 LYS cc_start: 0.7830 (mptp) cc_final: 0.7280 (tttm) outliers start: 4 outliers final: 2 residues processed: 45 average time/residue: 1.4280 time to fit residues: 66.0699 Evaluate side-chains 40 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 37 time to evaluate : 0.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LYS Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 5.9990 chunk 16 optimal weight: 0.0570 chunk 22 optimal weight: 0.6980 chunk 33 optimal weight: 0.6980 chunk 35 optimal weight: 0.4980 chunk 17 optimal weight: 1.9990 chunk 32 optimal weight: 1.9990 chunk 9 optimal weight: 0.9990 chunk 29 optimal weight: 1.9990 chunk 20 optimal weight: 3.9990 chunk 0 optimal weight: 1.9990 overall best weight: 0.5900 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.1577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 2983 Z= 0.232 Angle : 0.595 6.903 4050 Z= 0.306 Chirality : 0.042 0.121 446 Planarity : 0.005 0.048 521 Dihedral : 5.198 53.361 436 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.67 % Allowed : 17.06 % Favored : 81.27 % 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 (0.44), residues: 371 helix: 0.91 (0.35), residues: 195 sheet: 0.23 (0.98), residues: 24 loop : 1.66 (0.57), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.003 0.001 HIS A 90 PHE 0.013 0.002 PHE A 243 TYR 0.017 0.001 TYR A 181 ARG 0.001 0.000 ARG A 124 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 39 time to evaluate : 0.280 Fit side-chains REVERT: A 98 GLN cc_start: 0.7714 (tp40) cc_final: 0.7437 (tm-30) REVERT: A 317 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7484 (tt0) REVERT: A 321 LYS cc_start: 0.7820 (mptp) cc_final: 0.7308 (tttm) outliers start: 4 outliers final: 1 residues processed: 41 average time/residue: 1.5220 time to fit residues: 64.0200 Evaluate side-chains 39 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 37 time to evaluate : 0.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 26 optimal weight: 0.9980 chunk 14 optimal weight: 2.9990 chunk 30 optimal weight: 0.9980 chunk 24 optimal weight: 0.9980 chunk 0 optimal weight: 3.9990 chunk 18 optimal weight: 0.9990 chunk 32 optimal weight: 0.9980 chunk 9 optimal weight: 0.8980 chunk 12 optimal weight: 0.0770 chunk 7 optimal weight: 0.4980 chunk 20 optimal weight: 0.8980 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8102 moved from start: 0.1626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 2983 Z= 0.246 Angle : 0.603 7.091 4050 Z= 0.310 Chirality : 0.042 0.123 446 Planarity : 0.005 0.047 521 Dihedral : 5.260 53.457 436 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 12.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.68 % Allowed : 15.72 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.45), residues: 371 helix: 0.85 (0.35), residues: 195 sheet: -0.03 (0.98), residues: 24 loop : 1.72 (0.58), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.004 0.001 HIS A 90 PHE 0.013 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 40 time to evaluate : 0.402 Fit side-chains REVERT: A 27 LYS cc_start: 0.5375 (OUTLIER) cc_final: 0.4778 (mtmt) REVERT: A 98 GLN cc_start: 0.7719 (tp40) cc_final: 0.7435 (tm-30) REVERT: A 304 GLU cc_start: 0.8173 (tp30) cc_final: 0.7877 (tp30) REVERT: A 317 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7492 (tt0) REVERT: A 321 LYS cc_start: 0.7830 (OUTLIER) cc_final: 0.7284 (tttm) outliers start: 7 outliers final: 1 residues processed: 43 average time/residue: 1.4368 time to fit residues: 63.4768 Evaluate side-chains 41 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 37 time to evaluate : 0.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 LYS Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 8 optimal weight: 2.9990 chunk 35 optimal weight: 0.9990 chunk 29 optimal weight: 0.9990 chunk 16 optimal weight: 2.9990 chunk 2 optimal weight: 0.7980 chunk 11 optimal weight: 3.9990 chunk 18 optimal weight: 0.6980 chunk 34 optimal weight: 0.5980 chunk 4 optimal weight: 0.0570 chunk 20 optimal weight: 0.9990 chunk 26 optimal weight: 0.5980 overall best weight: 0.5498 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8087 moved from start: 0.1708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 2983 Z= 0.226 Angle : 0.589 6.848 4050 Z= 0.301 Chirality : 0.041 0.121 446 Planarity : 0.004 0.046 521 Dihedral : 5.216 53.718 436 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.34 % Allowed : 16.05 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.45), residues: 371 helix: 0.87 (0.35), residues: 195 sheet: -0.25 (0.95), residues: 24 loop : 1.72 (0.59), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 184 HIS 0.003 0.001 HIS A 90 PHE 0.012 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 124 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 39 time to evaluate : 0.362 Fit side-chains REVERT: A 98 GLN cc_start: 0.7718 (tp40) cc_final: 0.7426 (tm-30) REVERT: A 304 GLU cc_start: 0.8171 (tp30) cc_final: 0.7861 (tp30) REVERT: A 317 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7487 (tt0) REVERT: A 321 LYS cc_start: 0.7806 (OUTLIER) cc_final: 0.7271 (tttm) outliers start: 6 outliers final: 1 residues processed: 42 average time/residue: 1.4668 time to fit residues: 63.2795 Evaluate side-chains 40 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 37 time to evaluate : 0.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 20 optimal weight: 1.9990 chunk 30 optimal weight: 0.8980 chunk 19 optimal weight: 0.5980 chunk 35 optimal weight: 0.5980 chunk 22 optimal weight: 0.6980 chunk 21 optimal weight: 0.5980 chunk 16 optimal weight: 0.4980 chunk 14 optimal weight: 0.9990 chunk 10 optimal weight: 0.6980 chunk 7 optimal weight: 0.7980 chunk 6 optimal weight: 0.9980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.1713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 2983 Z= 0.235 Angle : 0.594 7.000 4050 Z= 0.304 Chirality : 0.041 0.122 446 Planarity : 0.004 0.046 521 Dihedral : 5.251 53.981 436 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.01 % Allowed : 16.39 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.48 (0.45), residues: 371 helix: 0.86 (0.35), residues: 195 sheet: -0.36 (0.94), residues: 24 loop : 1.72 (0.59), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.003 0.001 HIS A 90 PHE 0.012 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 342 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 37 time to evaluate : 0.393 Fit side-chains REVERT: A 98 GLN cc_start: 0.7725 (tp40) cc_final: 0.7427 (tm-30) REVERT: A 317 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7488 (tt0) REVERT: A 321 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7317 (tttm) outliers start: 5 outliers final: 1 residues processed: 39 average time/residue: 1.4206 time to fit residues: 57.0608 Evaluate side-chains 38 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 35 time to evaluate : 0.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 22 optimal weight: 1.9990 chunk 24 optimal weight: 2.9990 chunk 17 optimal weight: 0.9980 chunk 3 optimal weight: 0.9990 chunk 28 optimal weight: 0.1980 chunk 32 optimal weight: 0.6980 chunk 34 optimal weight: 0.9980 chunk 31 optimal weight: 0.8980 chunk 33 optimal weight: 1.9990 chunk 20 optimal weight: 1.9990 chunk 14 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 0.1721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 2983 Z= 0.252 Angle : 0.611 6.946 4050 Z= 0.313 Chirality : 0.042 0.121 446 Planarity : 0.005 0.046 521 Dihedral : 5.302 53.712 436 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 12.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.34 % Allowed : 16.05 % Favored : 81.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.45 (0.45), residues: 371 helix: 0.85 (0.35), residues: 195 sheet: -0.46 (0.95), residues: 24 loop : 1.72 (0.59), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.004 0.002 HIS A 90 PHE 0.013 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 342 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 36 time to evaluate : 0.368 Fit side-chains REVERT: A 98 GLN cc_start: 0.7732 (tp40) cc_final: 0.7432 (tm-30) REVERT: A 304 GLU cc_start: 0.8172 (tp30) cc_final: 0.7921 (tp30) REVERT: A 317 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7475 (tt0) REVERT: A 321 LYS cc_start: 0.7817 (OUTLIER) cc_final: 0.7322 (tttm) REVERT: A 354 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7205 (mm-30) outliers start: 6 outliers final: 1 residues processed: 40 average time/residue: 1.3807 time to fit residues: 56.8159 Evaluate side-chains 39 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 35 time to evaluate : 0.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Chi-restraints excluded: chain A residue 354 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 26 optimal weight: 4.9990 chunk 10 optimal weight: 0.7980 chunk 30 optimal weight: 0.5980 chunk 31 optimal weight: 0.8980 chunk 33 optimal weight: 0.9990 chunk 21 optimal weight: 1.9990 chunk 35 optimal weight: 0.8980 chunk 16 optimal weight: 0.9980 chunk 24 optimal weight: 1.9990 chunk 36 optimal weight: 0.6980 chunk 29 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.1743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 2983 Z= 0.269 Angle : 0.623 7.141 4050 Z= 0.320 Chirality : 0.042 0.123 446 Planarity : 0.005 0.046 521 Dihedral : 5.351 53.506 436 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 12.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 2.34 % Allowed : 17.06 % Favored : 80.60 % 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: 1.36 (0.45), residues: 371 helix: 0.76 (0.35), residues: 195 sheet: -0.50 (0.95), residues: 24 loop : 1.70 (0.58), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 184 HIS 0.004 0.001 HIS A 90 PHE 0.015 0.002 PHE A 243 TYR 0.015 0.002 TYR A 181 ARG 0.001 0.000 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 37 time to evaluate : 0.372 Fit side-chains REVERT: A 98 GLN cc_start: 0.7713 (tp40) cc_final: 0.7420 (tm-30) REVERT: A 284 PHE cc_start: 0.8714 (OUTLIER) cc_final: 0.5952 (m-10) REVERT: A 304 GLU cc_start: 0.8178 (tp30) cc_final: 0.7921 (tp30) REVERT: A 317 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7465 (tt0) REVERT: A 321 LYS cc_start: 0.7825 (OUTLIER) cc_final: 0.7299 (tttm) REVERT: A 354 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7216 (mm-30) outliers start: 6 outliers final: 0 residues processed: 40 average time/residue: 1.4541 time to fit residues: 59.8268 Evaluate side-chains 39 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 35 time to evaluate : 0.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Chi-restraints excluded: chain A residue 354 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 3.9990 chunk 22 optimal weight: 0.9980 chunk 17 optimal weight: 0.7980 chunk 23 optimal weight: 0.5980 chunk 31 optimal weight: 0.4980 chunk 8 optimal weight: 0.0770 chunk 27 optimal weight: 0.7980 chunk 4 optimal weight: 0.8980 chunk 29 optimal weight: 1.9990 chunk 12 optimal weight: 0.8980 chunk 30 optimal weight: 0.7980 overall best weight: 0.5538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 2983 Z= 0.230 Angle : 0.593 6.841 4050 Z= 0.303 Chirality : 0.041 0.121 446 Planarity : 0.004 0.044 521 Dihedral : 5.256 53.962 436 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 1.34 % Allowed : 18.06 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.42 (0.45), residues: 371 helix: 0.84 (0.35), residues: 195 sheet: -0.51 (0.95), residues: 24 loop : 1.69 (0.58), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 184 HIS 0.003 0.002 HIS A 90 PHE 0.012 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 124 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 742 Ramachandran restraints generated. 371 Oldfield, 0 Emsley, 371 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 38 time to evaluate : 0.384 Fit side-chains REVERT: A 92 ARG cc_start: 0.7962 (mmt180) cc_final: 0.7467 (mmm160) REVERT: A 98 GLN cc_start: 0.7723 (tp40) cc_final: 0.7425 (tm-30) REVERT: A 304 GLU cc_start: 0.8186 (tp30) cc_final: 0.7936 (tp30) REVERT: A 314 GLU cc_start: 0.7052 (mp0) cc_final: 0.6768 (mp0) REVERT: A 317 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7493 (tt0) REVERT: A 321 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7271 (tttm) outliers start: 3 outliers final: 1 residues processed: 39 average time/residue: 1.5315 time to fit residues: 61.4533 Evaluate side-chains 41 residues out of total 297 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 38 time to evaluate : 0.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 PHE Chi-restraints excluded: chain A residue 317 GLU Chi-restraints excluded: chain A residue 321 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 25 optimal weight: 0.1980 chunk 1 optimal weight: 0.4980 chunk 21 optimal weight: 1.9990 chunk 33 optimal weight: 0.4980 chunk 19 optimal weight: 1.9990 chunk 0 optimal weight: 0.5980 chunk 23 optimal weight: 0.9990 chunk 22 optimal weight: 0.8980 chunk 14 optimal weight: 0.7980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 279 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.142837 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.126329 restraints weight = 11624.649| |-----------------------------------------------------------------------------| r_work (start): 0.3384 rms_B_bonded: 1.94 r_work: 0.3251 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.3121 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3121 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3093 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3093 r_free = 0.3093 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3094 r_free = 0.3094 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.35 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3094 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 moved from start: 0.1859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 2983 Z= 0.223 Angle : 0.586 6.818 4050 Z= 0.299 Chirality : 0.041 0.120 446 Planarity : 0.004 0.045 521 Dihedral : 5.215 53.811 436 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 2.01 % Allowed : 17.39 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.42 (0.45), residues: 371 helix: 0.85 (0.36), residues: 195 sheet: -0.49 (0.95), residues: 24 loop : 1.67 (0.58), residues: 152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 184 HIS 0.003 0.001 HIS A 90 PHE 0.012 0.002 PHE A 243 TYR 0.016 0.001 TYR A 181 ARG 0.001 0.000 ARG A 342 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1812.82 seconds wall clock time: 32 minutes 54.06 seconds (1974.06 seconds total)