Starting phenix.real_space_refine on Mon Sep 23 20:10:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zqi_11364/09_2024/6zqi_11364.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 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 43 5.16 5 C 3167 2.51 5 N 875 2.21 5 O 947 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 5032 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 3835 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3835 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 12, 'TRANS': 491} Chain: "B" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 790 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 6, 'TRANS': 94} Chain: "C" Number of atoms: 393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 393 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 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: 4.02, per 1000 atoms: 0.80 Number of scatterers: 5032 At special positions: 0 Unit cell: (74.36, 123.37, 138.58, 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 43 16.00 O 947 8.00 N 875 7.00 C 3167 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS A 3 " - pdb=" SG CYS A 30 " distance=2.03 Simple disulfide: pdb=" SG CYS A 60 " - pdb=" SG CYS A 121 " distance=2.03 Simple disulfide: pdb=" SG CYS A 74 " - pdb=" SG CYS A 105 " distance=2.03 Simple disulfide: pdb=" SG CYS A 92 " - pdb=" SG CYS A 116 " distance=2.04 Simple disulfide: pdb=" SG CYS A 191 " - pdb=" SG CYS A 292 " distance=2.03 Simple disulfide: pdb=" SG CYS A 309 " - pdb=" SG CYS A 340 " distance=2.03 Simple disulfide: pdb=" SG CYS B 34 " - pdb=" SG CYS B 69 " distance=2.03 Simple disulfide: pdb=" SG CYS B 45 " - pdb=" SG CYS B 81 " distance=2.03 Simple disulfide: pdb=" SG CYS B 53 " - pdb=" SG CYS B 67 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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 B 201 " - " ASN B 70 " Time building additional restraints: 1.62 Conformation dependent library (CDL) restraints added in 1.0 seconds 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1182 Finding SS restraints... Secondary structure from input PDB file: 14 helices and 12 sheets defined 23.4% alpha, 29.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.76 Creating SS restraints... Processing helix chain 'A' and resid 82 through 86 removed outlier: 3.808A pdb=" N ALA A 86 " --> pdb=" O ASP A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 104 Processing helix chain 'A' and resid 131 through 133 No H-bonds generated for 'chain 'A' and resid 131 through 133' Processing helix chain 'A' and resid 216 through 220 removed outlier: 3.603A pdb=" N HIS A 220 " --> pdb=" O ARG A 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 216 through 220' Processing helix chain 'A' and resid 240 through 242 No H-bonds generated for 'chain 'A' and resid 240 through 242' Processing helix chain 'A' and resid 262 through 270 Processing helix chain 'A' and resid 392 through 396 removed outlier: 3.598A pdb=" N THR A 395 " --> pdb=" O THR A 392 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS A 396 " --> pdb=" O GLY A 393 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 392 through 396' Processing helix chain 'A' and resid 406 through 425 Processing helix chain 'A' and resid 437 through 458 removed outlier: 5.797A pdb=" N SER A 452 " --> pdb=" O GLN A 448 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N ALA A 453 " --> pdb=" O VAL A 449 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA A 456 " --> pdb=" O SER A 452 " (cutoff:3.500A) Processing helix chain 'A' and resid 464 through 479 removed outlier: 3.538A pdb=" N LEU A 468 " --> pdb=" O PHE A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 485 through 502 removed outlier: 3.726A pdb=" N PHE A 489 " --> pdb=" O VAL A 485 " (cutoff:3.500A) Processing helix chain 'C' and resid 122 through 133 Processing helix chain 'C' and resid 133 through 146 removed outlier: 4.026A pdb=" N THR C 146 " --> pdb=" O VAL C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 150 through 165 Processing sheet with id=AA1, first strand: chain 'A' and resid 12 through 13 removed outlier: 7.173A pdb=" N ARG A 138 " --> pdb=" O VAL A 46 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N THR A 48 " --> pdb=" O GLU A 136 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N GLU A 136 " --> pdb=" O THR A 48 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 12 through 13 removed outlier: 3.690A pdb=" N GLU A 277 " --> pdb=" O THR A 284 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 20 through 25 removed outlier: 3.926A pdb=" N LYS A 291 " --> pdb=" O GLU A 192 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 226 through 228 removed outlier: 7.034A pdb=" N GLY A 127 " --> pdb=" O VAL A 56 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N SER A 58 " --> pdb=" O LEU A 125 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N LEU A 125 " --> pdb=" O SER A 58 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N CYS A 60 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N LYS A 123 " --> pdb=" O CYS A 60 " (cutoff:3.500A) removed outlier: 7.918A pdb=" N GLU A 62 " --> pdb=" O CYS A 121 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N CYS A 121 " --> pdb=" O GLU A 62 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU A 274 " --> pdb=" O LEU A 213 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 69 through 73 Processing sheet with id=AA6, first strand: chain 'A' and resid 244 through 246 Processing sheet with id=AA7, first strand: chain 'A' and resid 307 through 308 removed outlier: 6.641A pdb=" N ALA A 307 " --> pdb=" O LYS A 341 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'A' and resid 312 through 315 removed outlier: 3.568A pdb=" N SER A 320 " --> pdb=" O THR A 328 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 312 through 315 removed outlier: 3.965A pdb=" N ARG A 358 " --> pdb=" O ASP A 380 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 344 through 347 Processing sheet with id=AB2, first strand: chain 'B' and resid 2 through 5 removed outlier: 6.199A pdb=" N TYR B 10 " --> pdb=" O TRP B 75 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N VAL B 77 " --> pdb=" O TYR B 10 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N MET B 12 " --> pdb=" O VAL B 77 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N GLY B 79 " --> pdb=" O MET B 12 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 23 through 26 213 hydrogen bonds defined for protein. 576 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.55 Time building geometry restraints manager: 1.87 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 1646 1.35 - 1.47: 1271 1.47 - 1.59: 2159 1.59 - 1.71: 0 1.71 - 1.83: 68 Bond restraints: 5144 Sorted by residual: bond pdb=" N ARG B 94 " pdb=" CA ARG B 94 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.23e-02 6.61e+03 5.30e+00 bond pdb=" N HIS A 250 " pdb=" CA HIS A 250 " ideal model delta sigma weight residual 1.455 1.482 -0.028 1.25e-02 6.40e+03 4.94e+00 bond pdb=" N HIS B 101 " pdb=" CA HIS B 101 " ideal model delta sigma weight residual 1.458 1.489 -0.031 1.90e-02 2.77e+03 2.68e+00 bond pdb=" CE1 HIS A 250 " pdb=" NE2 HIS A 250 " ideal model delta sigma weight residual 1.321 1.336 -0.015 1.00e-02 1.00e+04 2.22e+00 bond pdb=" CE1 HIS B 101 " pdb=" NE2 HIS B 101 " ideal model delta sigma weight residual 1.321 1.336 -0.015 1.00e-02 1.00e+04 2.19e+00 ... (remaining 5139 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.47: 6902 2.47 - 4.93: 54 4.93 - 7.40: 4 7.40 - 9.86: 0 9.86 - 12.33: 2 Bond angle restraints: 6962 Sorted by residual: angle pdb=" CA CYS A 116 " pdb=" CB CYS A 116 " pdb=" SG CYS A 116 " ideal model delta sigma weight residual 114.40 126.73 -12.33 2.30e+00 1.89e-01 2.87e+01 angle pdb=" CA CYS A 92 " pdb=" CB CYS A 92 " pdb=" SG CYS A 92 " ideal model delta sigma weight residual 114.40 125.70 -11.30 2.30e+00 1.89e-01 2.41e+01 angle pdb=" N CYS A 116 " pdb=" CA CYS A 116 " pdb=" C CYS A 116 " ideal model delta sigma weight residual 109.52 114.59 -5.07 1.55e+00 4.16e-01 1.07e+01 angle pdb=" C SER B 71 " pdb=" N THR B 72 " pdb=" CA THR B 72 " ideal model delta sigma weight residual 122.32 127.75 -5.43 1.76e+00 3.23e-01 9.52e+00 angle pdb=" C LYS A 444 " pdb=" N PHE A 445 " pdb=" CA PHE A 445 " ideal model delta sigma weight residual 120.68 116.13 4.55 1.70e+00 3.46e-01 7.16e+00 ... (remaining 6957 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.87: 2817 17.87 - 35.75: 189 35.75 - 53.62: 39 53.62 - 71.50: 6 71.50 - 89.37: 5 Dihedral angle restraints: 3056 sinusoidal: 1203 harmonic: 1853 Sorted by residual: dihedral pdb=" CB CYS A 74 " pdb=" SG CYS A 74 " pdb=" SG CYS A 105 " pdb=" CB CYS A 105 " ideal model delta sinusoidal sigma weight residual 93.00 -179.58 -87.42 1 1.00e+01 1.00e-02 9.17e+01 dihedral pdb=" CB CYS B 53 " pdb=" SG CYS B 53 " pdb=" SG CYS B 67 " pdb=" CB CYS B 67 " ideal model delta sinusoidal sigma weight residual -86.00 -23.78 -62.22 1 1.00e+01 1.00e-02 5.13e+01 dihedral pdb=" CB CYS B 34 " pdb=" SG CYS B 34 " pdb=" SG CYS B 69 " pdb=" CB CYS B 69 " ideal model delta sinusoidal sigma weight residual -86.00 -28.93 -57.07 1 1.00e+01 1.00e-02 4.38e+01 ... (remaining 3053 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 602 0.048 - 0.097: 137 0.097 - 0.145: 30 0.145 - 0.193: 3 0.193 - 0.241: 1 Chirality restraints: 773 Sorted by residual: chirality pdb=" CA CYS A 116 " pdb=" N CYS A 116 " pdb=" C CYS A 116 " pdb=" CB CYS A 116 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.46e+00 chirality pdb=" CA CYS A 92 " pdb=" N CYS A 92 " pdb=" C CYS A 92 " pdb=" CB CYS A 92 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 8.74e-01 chirality pdb=" CA ARG B 94 " pdb=" N ARG B 94 " pdb=" C ARG B 94 " pdb=" CB ARG B 94 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 7.67e-01 ... (remaining 770 not shown) Planarity restraints: 888 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS A 74 " -0.021 5.00e-02 4.00e+02 3.23e-02 1.66e+00 pdb=" N PRO A 75 " 0.056 5.00e-02 4.00e+02 pdb=" CA PRO A 75 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO A 75 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS B 45 " 0.018 5.00e-02 4.00e+02 2.69e-02 1.16e+00 pdb=" N PRO B 46 " -0.046 5.00e-02 4.00e+02 pdb=" CA PRO B 46 " 0.014 5.00e-02 4.00e+02 pdb=" CD PRO B 46 " 0.015 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS B 53 " -0.017 5.00e-02 4.00e+02 2.62e-02 1.10e+00 pdb=" N PRO B 54 " 0.045 5.00e-02 4.00e+02 pdb=" CA PRO B 54 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO B 54 " -0.014 5.00e-02 4.00e+02 ... (remaining 885 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.85: 1744 2.85 - 3.36: 4336 3.36 - 3.87: 7621 3.87 - 4.39: 8126 4.39 - 4.90: 14511 Nonbonded interactions: 36338 Sorted by model distance: nonbonded pdb=" OD1 ASP A 380 " pdb=" NH1 ARG A 403 " model vdw 2.336 3.120 nonbonded pdb=" OG1 THR A 322 " pdb=" OG1 THR A 326 " model vdw 2.361 3.040 nonbonded pdb=" O ILE A 497 " pdb=" OG1 THR A 501 " model vdw 2.370 3.040 nonbonded pdb=" OE1 GLU A 178 " pdb=" OG SER A 188 " model vdw 2.385 3.040 nonbonded pdb=" O SER A 369 " pdb=" OG SER A 369 " model vdw 2.389 3.040 ... (remaining 36333 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.160 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 19.310 Find NCS groups from input model: 0.040 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:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7633 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 5144 Z= 0.163 Angle : 0.565 12.331 6962 Z= 0.325 Chirality : 0.044 0.241 773 Planarity : 0.003 0.032 887 Dihedral : 12.439 89.370 1847 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 1.12 % Allowed : 3.72 % Favored : 95.16 % 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: -2.14 (0.29), residues: 649 helix: -0.02 (0.42), residues: 132 sheet: -0.56 (0.35), residues: 197 loop : -2.67 (0.27), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 226 HIS 0.002 0.000 HIS A 160 PHE 0.017 0.001 PHE A 445 TYR 0.010 0.001 TYR A 61 ARG 0.003 0.000 ARG B 93 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 189 time to evaluate : 0.647 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 53 MET cc_start: 0.7547 (mtm) cc_final: 0.7152 (mtm) REVERT: A 77 GLN cc_start: 0.8105 (tp40) cc_final: 0.7776 (mt0) REVERT: A 81 TYR cc_start: 0.8482 (t80) cc_final: 0.8174 (t80) REVERT: A 178 GLU cc_start: 0.7788 (tp30) cc_final: 0.7464 (mm-30) REVERT: A 201 ASP cc_start: 0.8099 (t0) cc_final: 0.7829 (t0) REVERT: A 209 ASN cc_start: 0.8389 (t0) cc_final: 0.8050 (t0) REVERT: A 221 ASP cc_start: 0.7948 (t70) cc_final: 0.7688 (t0) REVERT: A 330 GLU cc_start: 0.7401 (mt-10) cc_final: 0.7131 (mt-10) REVERT: A 374 LYS cc_start: 0.8508 (mtmm) cc_final: 0.8178 (mmtm) REVERT: A 422 MET cc_start: 0.8617 (tpp) cc_final: 0.8021 (tpp) REVERT: A 432 PHE cc_start: 0.7640 (m-10) cc_final: 0.4941 (p90) REVERT: A 447 HIS cc_start: 0.8448 (t-90) cc_final: 0.7942 (t-170) REVERT: A 455 LYS cc_start: 0.7775 (ttmt) cc_final: 0.7000 (mptt) REVERT: A 471 PHE cc_start: 0.8609 (m-10) cc_final: 0.7968 (t80) REVERT: B 32 ASN cc_start: 0.6953 (t0) cc_final: 0.6699 (t0) REVERT: B 39 MET cc_start: 0.7032 (ptt) cc_final: 0.6826 (ttt) REVERT: B 101 HIS cc_start: 0.7779 (OUTLIER) cc_final: 0.7546 (m-70) REVERT: C 127 GLU cc_start: 0.8549 (tt0) cc_final: 0.8067 (mt-10) outliers start: 6 outliers final: 1 residues processed: 192 average time/residue: 0.2427 time to fit residues: 57.5257 Evaluate side-chains 150 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 148 time to evaluate : 0.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain B residue 101 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 54 optimal weight: 5.9990 chunk 49 optimal weight: 1.9990 chunk 27 optimal weight: 9.9990 chunk 16 optimal weight: 5.9990 chunk 33 optimal weight: 2.9990 chunk 26 optimal weight: 5.9990 chunk 50 optimal weight: 2.9990 chunk 19 optimal weight: 3.9990 chunk 30 optimal weight: 0.4980 chunk 37 optimal weight: 0.3980 chunk 59 optimal weight: 0.4980 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 131 GLN A 363 ASN ** C 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 153 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7769 moved from start: 0.2112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 5144 Z= 0.268 Angle : 0.672 15.630 6962 Z= 0.347 Chirality : 0.047 0.295 773 Planarity : 0.004 0.035 887 Dihedral : 5.925 77.604 726 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 4.10 % Allowed : 16.01 % Favored : 79.89 % 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: -1.28 (0.31), residues: 649 helix: 1.23 (0.46), residues: 131 sheet: -0.35 (0.36), residues: 196 loop : -2.14 (0.29), residues: 322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP C 129 HIS 0.006 0.001 HIS A 27 PHE 0.013 0.001 PHE A 219 TYR 0.015 0.001 TYR A 61 ARG 0.006 0.001 ARG C 151 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 159 time to evaluate : 0.547 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8338 (tp40) cc_final: 0.8038 (mt0) REVERT: A 81 TYR cc_start: 0.8594 (t80) cc_final: 0.8233 (t80) REVERT: A 178 GLU cc_start: 0.8039 (tp30) cc_final: 0.7504 (mm-30) REVERT: A 201 ASP cc_start: 0.8199 (t0) cc_final: 0.7927 (t0) REVERT: A 203 TYR cc_start: 0.8396 (m-10) cc_final: 0.8082 (m-80) REVERT: A 221 ASP cc_start: 0.8132 (t70) cc_final: 0.7855 (t0) REVERT: A 241 GLU cc_start: 0.7927 (mp0) cc_final: 0.7721 (mp0) REVERT: A 365 VAL cc_start: 0.9213 (p) cc_final: 0.8973 (p) REVERT: A 422 MET cc_start: 0.8663 (tpp) cc_final: 0.8073 (tpp) REVERT: A 432 PHE cc_start: 0.7768 (m-10) cc_final: 0.4891 (p90) REVERT: A 447 HIS cc_start: 0.8609 (t-90) cc_final: 0.8171 (t-170) REVERT: A 455 LYS cc_start: 0.8147 (ttmt) cc_final: 0.7317 (mptt) REVERT: A 466 GLN cc_start: 0.8918 (mp10) cc_final: 0.8110 (pm20) REVERT: A 471 PHE cc_start: 0.8681 (m-10) cc_final: 0.8059 (t80) REVERT: B 32 ASN cc_start: 0.6917 (t0) cc_final: 0.6547 (t0) REVERT: B 59 GLN cc_start: 0.8354 (mp10) cc_final: 0.8137 (mp10) REVERT: C 127 GLU cc_start: 0.8521 (tt0) cc_final: 0.8245 (mt-10) outliers start: 22 outliers final: 15 residues processed: 170 average time/residue: 0.1702 time to fit residues: 37.2244 Evaluate side-chains 159 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 144 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain C residue 130 ILE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 32 optimal weight: 3.9990 chunk 18 optimal weight: 1.9990 chunk 49 optimal weight: 0.9980 chunk 40 optimal weight: 7.9990 chunk 16 optimal weight: 0.8980 chunk 59 optimal weight: 0.4980 chunk 63 optimal weight: 4.9990 chunk 52 optimal weight: 1.9990 chunk 58 optimal weight: 0.3980 chunk 20 optimal weight: 3.9990 chunk 47 optimal weight: 5.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.2522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 5144 Z= 0.224 Angle : 0.656 18.451 6962 Z= 0.334 Chirality : 0.046 0.306 773 Planarity : 0.004 0.037 887 Dihedral : 5.656 79.748 724 Min Nonbonded Distance : 2.563 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 4.10 % Allowed : 20.86 % Favored : 75.05 % 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: -0.94 (0.32), residues: 649 helix: 1.59 (0.47), residues: 132 sheet: -0.25 (0.36), residues: 197 loop : -1.88 (0.31), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP C 129 HIS 0.005 0.001 HIS A 27 PHE 0.015 0.001 PHE B 25 TYR 0.013 0.001 TYR A 204 ARG 0.004 0.000 ARG C 151 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 153 time to evaluate : 0.609 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8693 (t80) cc_final: 0.8434 (t80) REVERT: A 178 GLU cc_start: 0.8047 (tp30) cc_final: 0.7491 (mm-30) REVERT: A 192 GLU cc_start: 0.8167 (mp0) cc_final: 0.7571 (mp0) REVERT: A 201 ASP cc_start: 0.8176 (t0) cc_final: 0.7952 (t0) REVERT: A 221 ASP cc_start: 0.8130 (t70) cc_final: 0.7857 (t0) REVERT: A 241 GLU cc_start: 0.8005 (mp0) cc_final: 0.7742 (mp0) REVERT: A 368 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7509 (mp0) REVERT: A 412 PHE cc_start: 0.7728 (t80) cc_final: 0.7506 (t80) REVERT: A 422 MET cc_start: 0.8672 (tpp) cc_final: 0.8082 (tpp) REVERT: A 438 MET cc_start: 0.6224 (mpp) cc_final: 0.6019 (mpp) REVERT: A 447 HIS cc_start: 0.8677 (t-90) cc_final: 0.8227 (t-170) REVERT: A 471 PHE cc_start: 0.8692 (m-10) cc_final: 0.8052 (t80) REVERT: B 32 ASN cc_start: 0.6959 (t0) cc_final: 0.6537 (t0) REVERT: C 129 TRP cc_start: 0.7672 (t60) cc_final: 0.7452 (t60) outliers start: 22 outliers final: 16 residues processed: 161 average time/residue: 0.1846 time to fit residues: 37.6726 Evaluate side-chains 161 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 144 time to evaluate : 0.592 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 151 MET Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 58 optimal weight: 0.0980 chunk 44 optimal weight: 0.7980 chunk 30 optimal weight: 2.9990 chunk 6 optimal weight: 3.9990 chunk 28 optimal weight: 10.0000 chunk 39 optimal weight: 4.9990 chunk 59 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 31 optimal weight: 0.8980 chunk 56 optimal weight: 0.6980 chunk 16 optimal weight: 0.7980 overall best weight: 0.6580 ------------------------------------------------------------------------------- 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: 0.7765 moved from start: 0.2765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 5144 Z= 0.177 Angle : 0.598 13.489 6962 Z= 0.313 Chirality : 0.045 0.229 773 Planarity : 0.004 0.037 887 Dihedral : 5.574 79.922 724 Min Nonbonded Distance : 2.589 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 5.21 % Allowed : 21.60 % Favored : 73.18 % 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: -0.72 (0.32), residues: 649 helix: 1.93 (0.48), residues: 131 sheet: -0.08 (0.37), residues: 196 loop : -1.84 (0.30), residues: 322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 129 HIS 0.004 0.001 HIS A 27 PHE 0.010 0.001 PHE B 25 TYR 0.020 0.002 TYR A 203 ARG 0.003 0.000 ARG C 151 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 154 time to evaluate : 0.638 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8644 (t80) cc_final: 0.8353 (t80) REVERT: A 178 GLU cc_start: 0.7954 (tp30) cc_final: 0.7363 (mm-30) REVERT: A 192 GLU cc_start: 0.8071 (mp0) cc_final: 0.7352 (mp0) REVERT: A 201 ASP cc_start: 0.8360 (t0) cc_final: 0.7954 (t0) REVERT: A 221 ASP cc_start: 0.8124 (t70) cc_final: 0.7842 (t0) REVERT: A 241 GLU cc_start: 0.8033 (mp0) cc_final: 0.7725 (mp0) REVERT: A 332 GLN cc_start: 0.7755 (tm-30) cc_final: 0.7479 (tt0) REVERT: A 368 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: A 412 PHE cc_start: 0.7655 (t80) cc_final: 0.7407 (t80) REVERT: A 422 MET cc_start: 0.8571 (tpp) cc_final: 0.7952 (tpp) REVERT: A 438 MET cc_start: 0.6279 (mpp) cc_final: 0.5926 (mpp) REVERT: A 447 HIS cc_start: 0.8707 (t-90) cc_final: 0.8198 (t-170) REVERT: A 454 PHE cc_start: 0.7742 (t80) cc_final: 0.7514 (t80) REVERT: A 455 LYS cc_start: 0.7851 (ttmt) cc_final: 0.7211 (mptt) REVERT: A 466 GLN cc_start: 0.9027 (mp10) cc_final: 0.8754 (pm20) REVERT: A 471 PHE cc_start: 0.8682 (m-10) cc_final: 0.8042 (t80) REVERT: B 32 ASN cc_start: 0.6741 (t0) cc_final: 0.6389 (t0) outliers start: 28 outliers final: 20 residues processed: 168 average time/residue: 0.1718 time to fit residues: 37.2195 Evaluate side-chains 164 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 143 time to evaluate : 0.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 151 MET Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 52 optimal weight: 2.9990 chunk 35 optimal weight: 3.9990 chunk 0 optimal weight: 3.9990 chunk 46 optimal weight: 0.1980 chunk 25 optimal weight: 4.9990 chunk 53 optimal weight: 2.9990 chunk 43 optimal weight: 2.9990 chunk 32 optimal weight: 0.9980 chunk 56 optimal weight: 4.9990 chunk 15 optimal weight: 0.0060 chunk 21 optimal weight: 1.9990 overall best weight: 1.2400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 HIS A 227 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7819 moved from start: 0.3103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 5144 Z= 0.259 Angle : 0.674 20.798 6962 Z= 0.346 Chirality : 0.047 0.318 773 Planarity : 0.004 0.039 887 Dihedral : 5.631 79.898 724 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 5.40 % Allowed : 22.91 % Favored : 71.69 % 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: -0.75 (0.32), residues: 649 helix: 1.85 (0.46), residues: 131 sheet: -0.13 (0.36), residues: 196 loop : -1.80 (0.31), residues: 322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP C 129 HIS 0.005 0.001 HIS A 27 PHE 0.011 0.001 PHE A 454 TYR 0.016 0.002 TYR A 61 ARG 0.003 0.000 ARG C 151 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 145 time to evaluate : 0.668 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8484 (t80) cc_final: 0.8007 (t80) REVERT: A 178 GLU cc_start: 0.7909 (tp30) cc_final: 0.7374 (mm-30) REVERT: A 192 GLU cc_start: 0.8183 (mp0) cc_final: 0.7335 (mp0) REVERT: A 201 ASP cc_start: 0.8358 (t0) cc_final: 0.8032 (t0) REVERT: A 221 ASP cc_start: 0.8170 (t70) cc_final: 0.7905 (t0) REVERT: A 241 GLU cc_start: 0.8130 (mp0) cc_final: 0.7798 (mp0) REVERT: A 368 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: A 412 PHE cc_start: 0.7713 (t80) cc_final: 0.7480 (t80) REVERT: A 422 MET cc_start: 0.8510 (tpp) cc_final: 0.8011 (tpp) REVERT: A 438 MET cc_start: 0.6493 (mpp) cc_final: 0.6024 (mpp) REVERT: A 447 HIS cc_start: 0.8778 (t-90) cc_final: 0.8284 (t-170) REVERT: A 471 PHE cc_start: 0.8723 (m-10) cc_final: 0.8036 (t80) REVERT: C 161 LEU cc_start: 0.8281 (OUTLIER) cc_final: 0.7874 (mm) outliers start: 29 outliers final: 21 residues processed: 162 average time/residue: 0.1691 time to fit residues: 35.7815 Evaluate side-chains 161 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 138 time to evaluate : 0.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 56 optimal weight: 0.1980 chunk 12 optimal weight: 0.7980 chunk 36 optimal weight: 0.9990 chunk 15 optimal weight: 0.4980 chunk 62 optimal weight: 4.9990 chunk 52 optimal weight: 0.7980 chunk 29 optimal weight: 2.9990 chunk 5 optimal weight: 1.9990 chunk 20 optimal weight: 0.9980 chunk 33 optimal weight: 1.9990 chunk 60 optimal weight: 3.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 153 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.3213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 5144 Z= 0.176 Angle : 0.624 15.032 6962 Z= 0.324 Chirality : 0.045 0.254 773 Planarity : 0.004 0.037 887 Dihedral : 5.528 81.050 724 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 4.47 % Allowed : 24.39 % Favored : 71.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.54 (0.32), residues: 649 helix: 2.07 (0.47), residues: 131 sheet: 0.15 (0.38), residues: 192 loop : -1.79 (0.30), residues: 326 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP C 129 HIS 0.006 0.001 HIS A 27 PHE 0.018 0.001 PHE A 454 TYR 0.012 0.001 TYR A 306 ARG 0.003 0.000 ARG C 151 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 143 time to evaluate : 0.611 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8573 (mm-40) cc_final: 0.8133 (mm-40) REVERT: A 81 TYR cc_start: 0.8496 (t80) cc_final: 0.8068 (t80) REVERT: A 178 GLU cc_start: 0.7994 (tp30) cc_final: 0.7418 (mm-30) REVERT: A 192 GLU cc_start: 0.8181 (mp0) cc_final: 0.7339 (mp0) REVERT: A 201 ASP cc_start: 0.8426 (t0) cc_final: 0.8019 (t0) REVERT: A 203 TYR cc_start: 0.8613 (m-80) cc_final: 0.8139 (m-80) REVERT: A 221 ASP cc_start: 0.8138 (t70) cc_final: 0.7866 (t0) REVERT: A 332 GLN cc_start: 0.7720 (tm-30) cc_final: 0.7358 (tt0) REVERT: A 368 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7406 (mp0) REVERT: A 412 PHE cc_start: 0.7678 (t80) cc_final: 0.7450 (t80) REVERT: A 422 MET cc_start: 0.8499 (tpp) cc_final: 0.7980 (tpp) REVERT: A 447 HIS cc_start: 0.8788 (t-90) cc_final: 0.8265 (t-170) REVERT: A 455 LYS cc_start: 0.7842 (ttmt) cc_final: 0.7239 (mptt) REVERT: A 466 GLN cc_start: 0.8945 (mp10) cc_final: 0.8690 (pm20) REVERT: A 471 PHE cc_start: 0.8740 (m-10) cc_final: 0.8056 (t80) REVERT: B 32 ASN cc_start: 0.6611 (t0) cc_final: 0.6151 (t0) REVERT: C 161 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8036 (mm) outliers start: 24 outliers final: 18 residues processed: 158 average time/residue: 0.1520 time to fit residues: 31.2896 Evaluate side-chains 157 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 137 time to evaluate : 0.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 189 MET Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 7 optimal weight: 1.9990 chunk 35 optimal weight: 0.0000 chunk 45 optimal weight: 5.9990 chunk 52 optimal weight: 0.9990 chunk 62 optimal weight: 4.9990 chunk 39 optimal weight: 0.6980 chunk 38 optimal weight: 0.5980 chunk 28 optimal weight: 4.9990 chunk 25 optimal weight: 0.7980 chunk 37 optimal weight: 2.9990 chunk 18 optimal weight: 0.4980 overall best weight: 0.5184 ------------------------------------------------------------------------------- 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: 0.7772 moved from start: 0.3349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 5144 Z= 0.164 Angle : 0.648 23.306 6962 Z= 0.332 Chirality : 0.046 0.317 773 Planarity : 0.003 0.037 887 Dihedral : 5.432 81.824 724 Min Nonbonded Distance : 2.291 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 4.47 % Allowed : 25.33 % Favored : 70.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.41 (0.32), residues: 649 helix: 2.26 (0.47), residues: 131 sheet: 0.23 (0.38), residues: 190 loop : -1.73 (0.30), residues: 328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP C 129 HIS 0.005 0.001 HIS A 27 PHE 0.017 0.001 PHE A 454 TYR 0.009 0.001 TYR A 306 ARG 0.002 0.000 ARG B 33 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 143 time to evaluate : 0.858 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8515 (t80) cc_final: 0.8085 (t80) REVERT: A 178 GLU cc_start: 0.7991 (tp30) cc_final: 0.7539 (mm-30) REVERT: A 192 GLU cc_start: 0.8171 (mp0) cc_final: 0.7339 (mp0) REVERT: A 201 ASP cc_start: 0.8451 (t0) cc_final: 0.8024 (t0) REVERT: A 203 TYR cc_start: 0.8522 (m-80) cc_final: 0.8128 (m-80) REVERT: A 221 ASP cc_start: 0.8114 (t70) cc_final: 0.7833 (t0) REVERT: A 368 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7357 (mp0) REVERT: A 412 PHE cc_start: 0.7746 (t80) cc_final: 0.7514 (t80) REVERT: A 422 MET cc_start: 0.8490 (tpp) cc_final: 0.7950 (tpp) REVERT: A 455 LYS cc_start: 0.7818 (ttmt) cc_final: 0.7241 (mptt) REVERT: A 461 MET cc_start: 0.4755 (mpp) cc_final: 0.4265 (mpp) REVERT: A 466 GLN cc_start: 0.8937 (mp10) cc_final: 0.8690 (pm20) REVERT: A 471 PHE cc_start: 0.8739 (m-10) cc_final: 0.8062 (t80) REVERT: B 32 ASN cc_start: 0.6508 (t0) cc_final: 0.6010 (t0) REVERT: B 101 HIS cc_start: 0.7904 (OUTLIER) cc_final: 0.7408 (m-70) REVERT: C 127 GLU cc_start: 0.8264 (tt0) cc_final: 0.7974 (mt-10) REVERT: C 161 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8100 (mm) outliers start: 24 outliers final: 20 residues processed: 157 average time/residue: 0.1928 time to fit residues: 39.1647 Evaluate side-chains 158 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 135 time to evaluate : 0.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 189 MET Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain B residue 101 HIS Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 12 optimal weight: 0.7980 chunk 39 optimal weight: 2.9990 chunk 42 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 5 optimal weight: 0.7980 chunk 49 optimal weight: 0.9980 chunk 56 optimal weight: 0.6980 chunk 60 optimal weight: 3.9990 chunk 54 optimal weight: 1.9990 chunk 58 optimal weight: 0.8980 chunk 35 optimal weight: 1.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- 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: 0.7801 moved from start: 0.3455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 5144 Z= 0.208 Angle : 0.680 18.309 6962 Z= 0.345 Chirality : 0.046 0.300 773 Planarity : 0.004 0.036 887 Dihedral : 5.448 80.843 724 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 7.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 5.21 % Allowed : 25.14 % Favored : 69.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.37 (0.33), residues: 649 helix: 2.27 (0.46), residues: 131 sheet: 0.26 (0.39), residues: 188 loop : -1.68 (0.31), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP C 129 HIS 0.005 0.001 HIS A 27 PHE 0.022 0.001 PHE A 498 TYR 0.012 0.001 TYR A 61 ARG 0.002 0.000 ARG B 90 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 136 time to evaluate : 0.585 Fit side-chains revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8469 (t80) cc_final: 0.8037 (t80) REVERT: A 178 GLU cc_start: 0.8050 (tp30) cc_final: 0.7631 (mm-30) REVERT: A 192 GLU cc_start: 0.8211 (mp0) cc_final: 0.7416 (mp0) REVERT: A 201 ASP cc_start: 0.8553 (t0) cc_final: 0.8066 (t0) REVERT: A 203 TYR cc_start: 0.8519 (m-80) cc_final: 0.8231 (m-80) REVERT: A 221 ASP cc_start: 0.8139 (t70) cc_final: 0.7863 (t0) REVERT: A 332 GLN cc_start: 0.7038 (tt0) cc_final: 0.6760 (tm-30) REVERT: A 368 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7371 (mp0) REVERT: A 412 PHE cc_start: 0.7699 (t80) cc_final: 0.7470 (t80) REVERT: A 422 MET cc_start: 0.8504 (tpp) cc_final: 0.7918 (tpp) REVERT: A 455 LYS cc_start: 0.7776 (ttmt) cc_final: 0.7155 (mptt) REVERT: A 471 PHE cc_start: 0.8747 (m-10) cc_final: 0.8036 (t80) REVERT: B 32 ASN cc_start: 0.6564 (t0) cc_final: 0.6107 (t0) REVERT: B 101 HIS cc_start: 0.7973 (OUTLIER) cc_final: 0.7428 (m-70) REVERT: C 161 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8160 (mm) outliers start: 28 outliers final: 22 residues processed: 151 average time/residue: 0.1450 time to fit residues: 28.8596 Evaluate side-chains 156 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 131 time to evaluate : 0.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 189 MET Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 12 MET Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 96 ILE Chi-restraints excluded: chain B residue 101 HIS Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 25 optimal weight: 1.9990 chunk 45 optimal weight: 3.9990 chunk 17 optimal weight: 3.9990 chunk 52 optimal weight: 0.6980 chunk 55 optimal weight: 0.5980 chunk 58 optimal weight: 8.9990 chunk 38 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 chunk 37 optimal weight: 3.9990 chunk 29 optimal weight: 3.9990 chunk 42 optimal weight: 4.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 159 GLN ** A 236 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.3820 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 5144 Z= 0.388 Angle : 0.773 20.262 6962 Z= 0.401 Chirality : 0.049 0.360 773 Planarity : 0.004 0.040 887 Dihedral : 5.978 79.391 724 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.70 % Favored : 94.30 % Rotamer: Outliers : 5.59 % Allowed : 24.58 % Favored : 69.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.75 (0.32), residues: 649 helix: 1.48 (0.44), residues: 136 sheet: -0.03 (0.37), residues: 199 loop : -1.76 (0.32), residues: 314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP C 129 HIS 0.006 0.001 HIS A 211 PHE 0.021 0.002 PHE A 498 TYR 0.021 0.002 TYR A 61 ARG 0.004 0.001 ARG A 94 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 141 time to evaluate : 0.615 Fit side-chains revert: symmetry clash REVERT: A 81 TYR cc_start: 0.8506 (t80) cc_final: 0.8280 (t80) REVERT: A 178 GLU cc_start: 0.7927 (tp30) cc_final: 0.7606 (mm-30) REVERT: A 192 GLU cc_start: 0.8320 (mp0) cc_final: 0.7530 (mp0) REVERT: A 201 ASP cc_start: 0.8666 (t0) cc_final: 0.8296 (t0) REVERT: A 203 TYR cc_start: 0.8607 (m-80) cc_final: 0.8389 (m-80) REVERT: A 221 ASP cc_start: 0.8246 (t70) cc_final: 0.7952 (t0) REVERT: A 368 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: A 412 PHE cc_start: 0.7745 (t80) cc_final: 0.7524 (t80) REVERT: A 422 MET cc_start: 0.8663 (tpp) cc_final: 0.8212 (tpp) REVERT: A 471 PHE cc_start: 0.8893 (m-10) cc_final: 0.8093 (t80) REVERT: B 32 ASN cc_start: 0.6774 (t0) cc_final: 0.6418 (t0) REVERT: C 161 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7721 (mm) outliers start: 30 outliers final: 24 residues processed: 157 average time/residue: 0.1676 time to fit residues: 33.7575 Evaluate side-chains 160 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 134 time to evaluate : 0.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 189 MET Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 415 THR Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 12 MET Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 64 optimal weight: 0.3980 chunk 59 optimal weight: 1.9990 chunk 51 optimal weight: 0.0870 chunk 5 optimal weight: 2.9990 chunk 39 optimal weight: 3.9990 chunk 31 optimal weight: 0.7980 chunk 40 optimal weight: 6.9990 chunk 54 optimal weight: 3.9990 chunk 15 optimal weight: 0.7980 chunk 47 optimal weight: 8.9990 chunk 7 optimal weight: 2.9990 overall best weight: 0.8160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 236 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.3852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 5144 Z= 0.208 Angle : 0.719 18.875 6962 Z= 0.366 Chirality : 0.047 0.306 773 Planarity : 0.004 0.037 887 Dihedral : 5.744 80.281 724 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 4.10 % Allowed : 26.44 % Favored : 69.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.50 (0.33), residues: 649 helix: 2.17 (0.46), residues: 131 sheet: 0.14 (0.39), residues: 187 loop : -1.74 (0.31), residues: 331 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP C 129 HIS 0.006 0.001 HIS B 101 PHE 0.021 0.001 PHE A 498 TYR 0.012 0.001 TYR A 306 ARG 0.002 0.000 ARG C 151 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1298 Ramachandran restraints generated. 649 Oldfield, 0 Emsley, 649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 139 time to evaluate : 0.627 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 77 GLN cc_start: 0.8574 (mm-40) cc_final: 0.7962 (mm-40) REVERT: A 178 GLU cc_start: 0.7977 (tp30) cc_final: 0.7582 (mm-30) REVERT: A 192 GLU cc_start: 0.8360 (mp0) cc_final: 0.7643 (mp0) REVERT: A 201 ASP cc_start: 0.8534 (t0) cc_final: 0.8084 (t0) REVERT: A 203 TYR cc_start: 0.8552 (m-80) cc_final: 0.8282 (m-80) REVERT: A 368 GLU cc_start: 0.7792 (OUTLIER) cc_final: 0.7332 (mp0) REVERT: A 412 PHE cc_start: 0.7744 (t80) cc_final: 0.7538 (t80) REVERT: A 422 MET cc_start: 0.8439 (tpp) cc_final: 0.7940 (tpp) REVERT: A 455 LYS cc_start: 0.7708 (ttmt) cc_final: 0.6906 (mptt) REVERT: A 468 LEU cc_start: 0.8560 (mt) cc_final: 0.8273 (mm) REVERT: A 471 PHE cc_start: 0.8844 (m-10) cc_final: 0.8021 (t80) REVERT: B 32 ASN cc_start: 0.6711 (t0) cc_final: 0.6454 (t0) REVERT: C 161 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7846 (mm) outliers start: 22 outliers final: 20 residues processed: 149 average time/residue: 0.1597 time to fit residues: 31.0836 Evaluate side-chains 158 residues out of total 537 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 136 time to evaluate : 0.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 53 MET Chi-restraints excluded: chain A residue 113 ILE Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 139 VAL Chi-restraints excluded: chain A residue 189 MET Chi-restraints excluded: chain A residue 202 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 250 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 368 GLU Chi-restraints excluded: chain A residue 445 PHE Chi-restraints excluded: chain B residue 12 MET Chi-restraints excluded: chain B residue 22 VAL Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 69 CYS Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 161 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 14 optimal weight: 0.0980 chunk 51 optimal weight: 4.9990 chunk 21 optimal weight: 0.7980 chunk 53 optimal weight: 0.7980 chunk 6 optimal weight: 3.9990 chunk 9 optimal weight: 1.9990 chunk 45 optimal weight: 0.8980 chunk 2 optimal weight: 0.9990 chunk 37 optimal weight: 0.5980 chunk 59 optimal weight: 4.9990 chunk 34 optimal weight: 0.9980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 236 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.159494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.128841 restraints weight = 7504.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.133111 restraints weight = 4378.739| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.136030 restraints weight = 3067.630| |-----------------------------------------------------------------------------| r_work (final): 0.3620 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.3885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 5144 Z= 0.188 Angle : 0.709 18.122 6962 Z= 0.359 Chirality : 0.046 0.290 773 Planarity : 0.004 0.037 887 Dihedral : 5.601 80.373 724 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 7.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer: Outliers : 4.28 % Allowed : 27.00 % Favored : 68.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -0.40 (0.33), residues: 649 helix: 2.37 (0.47), residues: 131 sheet: 0.23 (0.39), residues: 187 loop : -1.74 (0.31), residues: 331 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP C 129 HIS 0.005 0.001 HIS A 27 PHE 0.020 0.001 PHE A 498 TYR 0.022 0.001 TYR B 60 ARG 0.002 0.000 ARG B 33 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1569.33 seconds wall clock time: 28 minutes 56.86 seconds (1736.86 seconds total)