Starting phenix.real_space_refine on Mon Jan 13 14:58:54 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.map" model { file = "/net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xtx_38652/01_2025/8xtx_38652.cif" } resolution = 3.4 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= 0.002 sd= 0.161 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 17 5.16 5 C 1912 2.51 5 N 458 2.21 5 O 489 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 2876 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 357} Chain breaks: 2 Time building chain proxies: 2.50, per 1000 atoms: 0.87 Number of scatterers: 2876 At special positions: 0 Unit cell: (68.85, 72.25, 64.6, 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 17 16.00 O 489 8.00 N 458 7.00 C 1912 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 - 3.00 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 Time building additional restraints: 0.73 Conformation dependent library (CDL) restraints added in 405.3 milliseconds 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 708 Finding SS restraints... Secondary structure from input PDB file: 23 helices and 0 sheets defined 82.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.28 Creating SS restraints... Processing helix chain 'A' and resid 31 through 49 removed outlier: 4.121A pdb=" N VAL A 35 " --> pdb=" O GLN A 31 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASP A 46 " --> pdb=" O ALA A 42 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU A 49 " --> pdb=" O LEU A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 60 Processing helix chain 'A' and resid 121 through 129 removed outlier: 3.568A pdb=" N GLY A 125 " --> pdb=" O ASP A 121 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL A 126 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU A 127 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE A 128 " --> pdb=" O ILE A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 138 Processing helix chain 'A' and resid 138 through 147 Proline residue: A 144 - end of helix removed outlier: 3.955A pdb=" N ASP A 147 " --> pdb=" O GLY A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 167 Processing helix chain 'A' and resid 174 through 204 removed outlier: 4.576A pdb=" N THR A 194 " --> pdb=" O ALA A 190 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N SER A 195 " --> pdb=" O PHE A 191 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR A 204 " --> pdb=" O ILE A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 206 through 226 removed outlier: 3.678A pdb=" N ARG A 210 " --> pdb=" O GLU A 206 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N SER A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N ARG A 212 " --> pdb=" O PRO A 208 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 239 removed outlier: 4.330A pdb=" N PHE A 231 " --> pdb=" O VAL A 227 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE A 234 " --> pdb=" O PRO A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 242 through 263 Processing helix chain 'A' and resid 281 through 286 Processing helix chain 'A' and resid 288 through 302 removed outlier: 4.193A pdb=" N VAL A 293 " --> pdb=" O PRO A 289 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N VAL A 294 " --> pdb=" O TYR A 290 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN A 302 " --> pdb=" O LEU A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 302 through 309 removed outlier: 3.747A pdb=" N GLU A 309 " --> pdb=" O LEU A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 317 Processing helix chain 'A' and resid 324 through 329 removed outlier: 4.128A pdb=" N GLY A 328 " --> pdb=" O GLU A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 334 removed outlier: 3.549A pdb=" N ALA A 334 " --> pdb=" O TRP A 331 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 331 through 334' Processing helix chain 'A' and resid 335 through 352 removed outlier: 3.705A pdb=" N ALA A 350 " --> pdb=" O VAL A 346 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG A 351 " --> pdb=" O ARG A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 357 through 374 Processing helix chain 'A' and resid 379 through 412 removed outlier: 3.688A pdb=" N LEU A 383 " --> pdb=" O SER A 379 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE A 394 " --> pdb=" O LEU A 390 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA A 395 " --> pdb=" O CYS A 391 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU A 396 " --> pdb=" O PHE A 392 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL A 397 " --> pdb=" O GLY A 393 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA A 400 " --> pdb=" O LEU A 396 " (cutoff:3.500A) Proline residue: A 403 - end of helix removed outlier: 4.007A pdb=" N ALA A 406 " --> pdb=" O LEU A 402 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 429 Processing helix chain 'A' and resid 430 through 447 Proline residue: A 436 - end of helix removed outlier: 5.594A pdb=" N GLY A 440 " --> pdb=" O PRO A 436 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N HIS A 441 " --> pdb=" O ILE A 437 " (cutoff:3.500A) Processing helix chain 'A' and resid 450 through 460 Processing helix chain 'A' and resid 464 through 468 removed outlier: 3.501A pdb=" N LEU A 468 " --> pdb=" O VAL A 465 " (cutoff:3.500A) 183 hydrogen bonds defined for protein. 540 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: 0.78 Time building geometry restraints manager: 0.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 439 1.31 - 1.43: 765 1.43 - 1.56: 1714 1.56 - 1.69: 1 1.69 - 1.81: 28 Bond restraints: 2947 Sorted by residual: bond pdb=" C VAL A 52 " pdb=" O VAL A 52 " ideal model delta sigma weight residual 1.240 1.181 0.059 1.49e-02 4.50e+03 1.57e+01 bond pdb=" C LEU A 49 " pdb=" N TYR A 50 " ideal model delta sigma weight residual 1.333 1.285 0.048 1.47e-02 4.63e+03 1.07e+01 bond pdb=" C TYR A 50 " pdb=" O TYR A 50 " ideal model delta sigma weight residual 1.236 1.200 0.036 1.34e-02 5.57e+03 7.26e+00 bond pdb=" C MET A 51 " pdb=" O MET A 51 " ideal model delta sigma weight residual 1.235 1.196 0.039 1.48e-02 4.57e+03 6.99e+00 bond pdb=" N CYS A 301 " pdb=" CA CYS A 301 " ideal model delta sigma weight residual 1.456 1.490 -0.034 1.31e-02 5.83e+03 6.60e+00 ... (remaining 2942 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.35: 3948 2.35 - 4.70: 68 4.70 - 7.05: 7 7.05 - 9.39: 4 9.39 - 11.74: 3 Bond angle restraints: 4030 Sorted by residual: angle pdb=" N TYR A 50 " pdb=" CA TYR A 50 " pdb=" C TYR A 50 " ideal model delta sigma weight residual 113.38 102.44 10.94 1.23e+00 6.61e-01 7.91e+01 angle pdb=" CA PRO A 58 " pdb=" N PRO A 58 " pdb=" CD PRO A 58 " ideal model delta sigma weight residual 112.00 100.26 11.74 1.40e+00 5.10e-01 7.04e+01 angle pdb=" N VAL A 52 " pdb=" CA VAL A 52 " pdb=" C VAL A 52 " ideal model delta sigma weight residual 112.90 106.53 6.37 9.60e-01 1.09e+00 4.41e+01 angle pdb=" C LEU A 49 " pdb=" N TYR A 50 " pdb=" CA TYR A 50 " ideal model delta sigma weight residual 122.26 113.42 8.84 1.73e+00 3.34e-01 2.61e+01 angle pdb=" CA TYR A 50 " pdb=" CB TYR A 50 " pdb=" CG TYR A 50 " ideal model delta sigma weight residual 113.90 122.36 -8.46 1.80e+00 3.09e-01 2.21e+01 ... (remaining 4025 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.61: 1423 15.61 - 31.21: 215 31.21 - 46.82: 71 46.82 - 62.43: 15 62.43 - 78.03: 5 Dihedral angle restraints: 1729 sinusoidal: 627 harmonic: 1102 Sorted by residual: dihedral pdb=" CA MET A 320 " pdb=" C MET A 320 " pdb=" N ALA A 321 " pdb=" CA ALA A 321 " ideal model delta harmonic sigma weight residual 180.00 157.04 22.96 0 5.00e+00 4.00e-02 2.11e+01 dihedral pdb=" CA MET A 149 " pdb=" C MET A 149 " pdb=" N SER A 150 " pdb=" CA SER A 150 " ideal model delta harmonic sigma weight residual 180.00 161.30 18.70 0 5.00e+00 4.00e-02 1.40e+01 dihedral pdb=" CA THR A 399 " pdb=" C THR A 399 " pdb=" N ALA A 400 " pdb=" CA ALA A 400 " ideal model delta harmonic sigma weight residual 180.00 162.01 17.99 0 5.00e+00 4.00e-02 1.29e+01 ... (remaining 1726 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 372 0.047 - 0.095: 108 0.095 - 0.142: 10 0.142 - 0.189: 2 0.189 - 0.236: 2 Chirality restraints: 494 Sorted by residual: chirality pdb=" CA GLN A 31 " pdb=" N GLN A 31 " pdb=" C GLN A 31 " pdb=" CB GLN A 31 " both_signs ideal model delta sigma weight residual False 2.51 2.75 -0.24 2.00e-01 2.50e+01 1.40e+00 chirality pdb=" CB VAL A 52 " pdb=" CA VAL A 52 " pdb=" CG1 VAL A 52 " pdb=" CG2 VAL A 52 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.14e+00 chirality pdb=" CA PRO A 58 " pdb=" N PRO A 58 " pdb=" C PRO A 58 " pdb=" CB PRO A 58 " both_signs ideal model delta sigma weight residual False 2.72 2.54 0.18 2.00e-01 2.50e+01 8.37e-01 ... (remaining 491 not shown) Planarity restraints: 495 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL A 57 " 0.076 5.00e-02 4.00e+02 1.07e-01 1.84e+01 pdb=" N PRO A 58 " -0.185 5.00e-02 4.00e+02 pdb=" CA PRO A 58 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO A 58 " 0.060 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU A 49 " 0.019 2.00e-02 2.50e+03 3.94e-02 1.55e+01 pdb=" C LEU A 49 " -0.068 2.00e-02 2.50e+03 pdb=" O LEU A 49 " 0.025 2.00e-02 2.50e+03 pdb=" N TYR A 50 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU A 332 " -0.054 5.00e-02 4.00e+02 8.14e-02 1.06e+01 pdb=" N PRO A 333 " 0.141 5.00e-02 4.00e+02 pdb=" CA PRO A 333 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO A 333 " -0.046 5.00e-02 4.00e+02 ... (remaining 492 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 437 2.75 - 3.29: 2667 3.29 - 3.83: 4667 3.83 - 4.36: 4858 4.36 - 4.90: 8772 Nonbonded interactions: 21401 Sorted by model distance: nonbonded pdb=" O LEU A 305 " pdb=" OE1 GLU A 309 " model vdw 2.218 3.040 nonbonded pdb=" OD2 ASP A 410 " pdb=" OH TYR A 417 " model vdw 2.265 3.040 nonbonded pdb=" OE1 GLN A 135 " pdb=" OG SER A 429 " model vdw 2.290 3.040 nonbonded pdb=" N ASP A 147 " pdb=" OD1 ASP A 147 " model vdw 2.334 3.120 nonbonded pdb=" O GLY A 418 " pdb=" OG SER A 419 " model vdw 2.360 3.040 ... (remaining 21396 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.680 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: 0.120 Check model and map are aligned: 0.020 Set scattering table: 0.030 Process input model: 12.280 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 15.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7882 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 : 0.004 0.112 2947 Z= 0.315 Angle : 0.774 11.743 4030 Z= 0.448 Chirality : 0.042 0.236 494 Planarity : 0.009 0.107 495 Dihedral : 17.361 78.032 1021 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.71 % Favored : 92.29 % Rotamer: Outliers : 0.66 % Allowed : 33.99 % Favored : 65.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.04 (0.49), residues: 376 helix: 1.29 (0.35), residues: 290 sheet: None (None), residues: 0 loop : -4.62 (0.52), residues: 86 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 315 HIS 0.008 0.001 HIS A 441 PHE 0.010 0.001 PHE A 169 TYR 0.020 0.002 TYR A 50 ARG 0.004 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 43 time to evaluate : 0.316 Fit side-chains REVERT: A 449 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7140 (mm-30) outliers start: 2 outliers final: 1 residues processed: 44 average time/residue: 0.1379 time to fit residues: 7.7396 Evaluate side-chains 42 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 41 time to evaluate : 0.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 32 optimal weight: 2.9990 chunk 28 optimal weight: 0.0470 chunk 15 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 19 optimal weight: 0.9980 chunk 29 optimal weight: 0.0970 chunk 11 optimal weight: 0.9990 chunk 18 optimal weight: 6.9990 chunk 22 optimal weight: 4.9990 chunk 34 optimal weight: 1.9990 chunk 10 optimal weight: 0.7980 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 302 ASN A 441 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.151919 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.125631 restraints weight = 3924.147| |-----------------------------------------------------------------------------| r_work (start): 0.3333 rms_B_bonded: 2.88 r_work: 0.3215 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.0902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 2947 Z= 0.211 Angle : 0.597 5.724 4030 Z= 0.302 Chirality : 0.038 0.114 494 Planarity : 0.007 0.062 495 Dihedral : 4.658 29.669 411 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.71 % Favored : 92.29 % Rotamer: Outliers : 3.30 % Allowed : 32.67 % Favored : 64.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.19 (0.49), residues: 376 helix: 1.44 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.36 (0.51), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 315 HIS 0.005 0.001 HIS A 441 PHE 0.008 0.001 PHE A 335 TYR 0.005 0.001 TYR A 417 ARG 0.002 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 44 time to evaluate : 0.323 Fit side-chains REVERT: A 173 GLU cc_start: 0.7651 (tm-30) cc_final: 0.7231 (tm-30) REVERT: A 461 LEU cc_start: 0.7446 (OUTLIER) cc_final: 0.7136 (tt) outliers start: 10 outliers final: 4 residues processed: 51 average time/residue: 0.1282 time to fit residues: 8.3314 Evaluate side-chains 48 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.336 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 25 optimal weight: 2.9990 chunk 8 optimal weight: 0.9990 chunk 37 optimal weight: 0.5980 chunk 35 optimal weight: 4.9990 chunk 32 optimal weight: 2.9990 chunk 26 optimal weight: 0.9990 chunk 9 optimal weight: 0.9990 chunk 31 optimal weight: 0.5980 chunk 24 optimal weight: 1.9990 chunk 6 optimal weight: 0.0870 chunk 7 optimal weight: 0.9990 overall best weight: 0.6562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.151690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.125468 restraints weight = 3828.824| |-----------------------------------------------------------------------------| r_work (start): 0.3359 rms_B_bonded: 2.80 r_work: 0.3243 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7600 moved from start: 0.1121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 2947 Z= 0.198 Angle : 0.582 5.822 4030 Z= 0.289 Chirality : 0.037 0.111 494 Planarity : 0.006 0.061 495 Dihedral : 4.255 21.809 408 Min Nonbonded Distance : 2.594 Molprobity Statistics. All-atom Clashscore : 3.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.45 % Favored : 92.55 % Rotamer: Outliers : 5.61 % Allowed : 30.69 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.25 (0.49), residues: 376 helix: 1.52 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.45 (0.49), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 315 HIS 0.004 0.001 HIS A 441 PHE 0.008 0.001 PHE A 335 TYR 0.003 0.001 TYR A 50 ARG 0.002 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 44 time to evaluate : 0.319 Fit side-chains REVERT: A 162 MET cc_start: 0.8043 (tpp) cc_final: 0.7785 (tpp) REVERT: A 173 GLU cc_start: 0.7689 (tm-30) cc_final: 0.7263 (tm-30) REVERT: A 444 HIS cc_start: 0.7347 (t-90) cc_final: 0.7127 (t70) REVERT: A 453 LEU cc_start: 0.7778 (OUTLIER) cc_final: 0.7308 (mm) REVERT: A 461 LEU cc_start: 0.7410 (OUTLIER) cc_final: 0.7105 (tt) outliers start: 17 outliers final: 8 residues processed: 56 average time/residue: 0.1229 time to fit residues: 8.6903 Evaluate side-chains 52 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 42 time to evaluate : 0.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 32 optimal weight: 0.0570 chunk 18 optimal weight: 3.9990 chunk 4 optimal weight: 0.9990 chunk 25 optimal weight: 0.9980 chunk 7 optimal weight: 1.9990 chunk 8 optimal weight: 2.9990 chunk 23 optimal weight: 1.9990 chunk 27 optimal weight: 0.9980 chunk 19 optimal weight: 0.8980 chunk 16 optimal weight: 0.9990 chunk 30 optimal weight: 0.8980 overall best weight: 0.7698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 ASN A 441 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.146635 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.121815 restraints weight = 3835.257| |-----------------------------------------------------------------------------| r_work (start): 0.3304 rms_B_bonded: 2.80 r_work: 0.3177 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.3177 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7405 moved from start: 0.1232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 2947 Z= 0.208 Angle : 0.588 6.059 4030 Z= 0.290 Chirality : 0.037 0.113 494 Planarity : 0.006 0.061 495 Dihedral : 4.191 20.057 408 Min Nonbonded Distance : 2.606 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 4.62 % Allowed : 31.68 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.32 (0.49), residues: 376 helix: 1.57 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.43 (0.49), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 315 HIS 0.005 0.001 HIS A 441 PHE 0.008 0.001 PHE A 335 TYR 0.005 0.001 TYR A 417 ARG 0.002 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 44 time to evaluate : 0.249 Fit side-chains REVERT: A 162 MET cc_start: 0.7827 (tpp) cc_final: 0.7608 (tpp) REVERT: A 173 GLU cc_start: 0.7434 (tm-30) cc_final: 0.7048 (tm-30) REVERT: A 354 HIS cc_start: 0.7907 (OUTLIER) cc_final: 0.6822 (p-80) REVERT: A 444 HIS cc_start: 0.7295 (t-90) cc_final: 0.7094 (t70) REVERT: A 453 LEU cc_start: 0.7644 (OUTLIER) cc_final: 0.7215 (mm) REVERT: A 461 LEU cc_start: 0.7312 (OUTLIER) cc_final: 0.7022 (tt) outliers start: 14 outliers final: 9 residues processed: 54 average time/residue: 0.1094 time to fit residues: 7.6229 Evaluate side-chains 54 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 42 time to evaluate : 0.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 20 optimal weight: 0.9990 chunk 19 optimal weight: 0.8980 chunk 24 optimal weight: 0.7980 chunk 8 optimal weight: 3.9990 chunk 6 optimal weight: 0.0980 chunk 3 optimal weight: 0.0070 chunk 10 optimal weight: 3.9990 chunk 9 optimal weight: 0.6980 chunk 21 optimal weight: 2.9990 chunk 29 optimal weight: 0.9980 chunk 23 optimal weight: 0.9990 overall best weight: 0.4998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3697 r_free = 0.3697 target = 0.149179 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.124199 restraints weight = 3862.483| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 2.88 r_work: 0.3240 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3240 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7538 moved from start: 0.1344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 2947 Z= 0.182 Angle : 0.572 6.478 4030 Z= 0.281 Chirality : 0.037 0.109 494 Planarity : 0.005 0.061 495 Dihedral : 4.099 21.158 408 Min Nonbonded Distance : 2.599 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 5.61 % Allowed : 30.69 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.51 (0.49), residues: 376 helix: 1.71 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.37 (0.49), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP A 315 HIS 0.005 0.001 HIS A 441 PHE 0.008 0.001 PHE A 335 TYR 0.004 0.001 TYR A 417 ARG 0.003 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 46 time to evaluate : 0.255 Fit side-chains REVERT: A 149 MET cc_start: 0.8004 (mtt) cc_final: 0.7748 (mtt) REVERT: A 162 MET cc_start: 0.8005 (tpp) cc_final: 0.7773 (tpp) REVERT: A 173 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7174 (tm-30) REVERT: A 354 HIS cc_start: 0.7897 (OUTLIER) cc_final: 0.6887 (p90) REVERT: A 444 HIS cc_start: 0.7366 (t-90) cc_final: 0.7161 (t70) REVERT: A 453 LEU cc_start: 0.7705 (OUTLIER) cc_final: 0.7250 (mm) REVERT: A 461 LEU cc_start: 0.7344 (OUTLIER) cc_final: 0.7042 (tt) outliers start: 17 outliers final: 11 residues processed: 57 average time/residue: 0.1081 time to fit residues: 8.0321 Evaluate side-chains 58 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 44 time to evaluate : 0.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 21 optimal weight: 0.8980 chunk 4 optimal weight: 0.9980 chunk 34 optimal weight: 0.8980 chunk 23 optimal weight: 2.9990 chunk 28 optimal weight: 1.9990 chunk 29 optimal weight: 2.9990 chunk 2 optimal weight: 0.3980 chunk 8 optimal weight: 2.9990 chunk 1 optimal weight: 0.6980 chunk 36 optimal weight: 0.9980 chunk 11 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.141384 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.116299 restraints weight = 3941.971| |-----------------------------------------------------------------------------| r_work (start): 0.3302 rms_B_bonded: 2.76 r_work: 0.3177 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.3177 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7459 moved from start: 0.1390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 2947 Z= 0.209 Angle : 0.588 6.727 4030 Z= 0.288 Chirality : 0.037 0.113 494 Planarity : 0.005 0.061 495 Dihedral : 4.078 19.901 408 Min Nonbonded Distance : 2.581 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.65 % Favored : 93.35 % Rotamer: Outliers : 5.28 % Allowed : 31.68 % Favored : 63.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.57 (0.49), residues: 376 helix: 1.75 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.36 (0.50), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 315 HIS 0.006 0.001 HIS A 441 PHE 0.008 0.001 PHE A 335 TYR 0.005 0.001 TYR A 417 ARG 0.003 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 42 time to evaluate : 0.325 Fit side-chains REVERT: A 149 MET cc_start: 0.8023 (mtt) cc_final: 0.7778 (mtt) REVERT: A 162 MET cc_start: 0.7927 (tpp) cc_final: 0.7710 (tpp) REVERT: A 173 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7088 (tm-30) REVERT: A 354 HIS cc_start: 0.7917 (OUTLIER) cc_final: 0.6887 (p-80) REVERT: A 453 LEU cc_start: 0.7644 (OUTLIER) cc_final: 0.7201 (mm) REVERT: A 461 LEU cc_start: 0.7290 (OUTLIER) cc_final: 0.6995 (tt) outliers start: 16 outliers final: 12 residues processed: 54 average time/residue: 0.1083 time to fit residues: 7.5764 Evaluate side-chains 55 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 40 time to evaluate : 0.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 19 optimal weight: 3.9990 chunk 7 optimal weight: 0.8980 chunk 34 optimal weight: 0.9980 chunk 8 optimal weight: 4.9990 chunk 31 optimal weight: 0.6980 chunk 11 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 4 optimal weight: 0.9980 chunk 14 optimal weight: 3.9990 chunk 24 optimal weight: 0.9990 chunk 3 optimal weight: 0.8980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.146499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.121426 restraints weight = 3931.709| |-----------------------------------------------------------------------------| r_work (start): 0.3320 rms_B_bonded: 2.84 r_work: 0.3200 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7490 moved from start: 0.1509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 2947 Z= 0.220 Angle : 0.596 6.528 4030 Z= 0.294 Chirality : 0.038 0.113 494 Planarity : 0.005 0.062 495 Dihedral : 4.138 19.929 408 Min Nonbonded Distance : 2.569 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 6.60 % Allowed : 31.35 % Favored : 62.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.60 (0.49), residues: 376 helix: 1.78 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.33 (0.51), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 315 HIS 0.006 0.001 HIS A 441 PHE 0.009 0.001 PHE A 335 TYR 0.005 0.001 TYR A 417 ARG 0.003 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 43 time to evaluate : 0.293 Fit side-chains REVERT: A 149 MET cc_start: 0.8131 (mtt) cc_final: 0.7860 (mtt) REVERT: A 162 MET cc_start: 0.7995 (tpp) cc_final: 0.7779 (tpp) REVERT: A 173 GLU cc_start: 0.7418 (tm-30) cc_final: 0.6851 (tm-30) REVERT: A 354 HIS cc_start: 0.7911 (OUTLIER) cc_final: 0.6866 (p-80) REVERT: A 453 LEU cc_start: 0.7657 (OUTLIER) cc_final: 0.7216 (mm) REVERT: A 461 LEU cc_start: 0.7313 (OUTLIER) cc_final: 0.7024 (tt) outliers start: 20 outliers final: 15 residues processed: 57 average time/residue: 0.1090 time to fit residues: 8.0634 Evaluate side-chains 59 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 41 time to evaluate : 0.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 282 ILE Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 25 optimal weight: 0.9980 chunk 16 optimal weight: 0.9990 chunk 21 optimal weight: 0.9990 chunk 15 optimal weight: 3.9990 chunk 34 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 8 optimal weight: 1.9990 chunk 14 optimal weight: 3.9990 chunk 26 optimal weight: 2.9990 chunk 27 optimal weight: 0.9980 chunk 9 optimal weight: 2.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.137454 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.112981 restraints weight = 3899.567| |-----------------------------------------------------------------------------| r_work (start): 0.3255 rms_B_bonded: 2.65 r_work: 0.3137 rms_B_bonded: 3.45 restraints_weight: 0.5000 r_work (final): 0.3137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.1628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 2947 Z= 0.258 Angle : 0.638 9.489 4030 Z= 0.311 Chirality : 0.039 0.117 494 Planarity : 0.006 0.062 495 Dihedral : 4.270 20.338 408 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 6.60 % Allowed : 32.01 % Favored : 61.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.53 (0.49), residues: 376 helix: 1.71 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.29 (0.52), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 315 HIS 0.004 0.001 HIS A 441 PHE 0.010 0.001 PHE A 335 TYR 0.006 0.001 TYR A 421 ARG 0.002 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 40 time to evaluate : 0.385 Fit side-chains REVERT: A 173 GLU cc_start: 0.7398 (tm-30) cc_final: 0.6847 (tm-30) REVERT: A 354 HIS cc_start: 0.7937 (OUTLIER) cc_final: 0.6866 (p-80) REVERT: A 453 LEU cc_start: 0.7672 (OUTLIER) cc_final: 0.7226 (mm) REVERT: A 461 LEU cc_start: 0.7339 (OUTLIER) cc_final: 0.7043 (tt) outliers start: 20 outliers final: 14 residues processed: 54 average time/residue: 0.1127 time to fit residues: 8.0142 Evaluate side-chains 57 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 40 time to evaluate : 0.298 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 8 optimal weight: 0.0470 chunk 35 optimal weight: 0.9990 chunk 25 optimal weight: 0.7980 chunk 31 optimal weight: 1.9990 chunk 16 optimal weight: 0.9980 chunk 9 optimal weight: 0.7980 chunk 5 optimal weight: 0.9990 chunk 22 optimal weight: 3.9990 chunk 37 optimal weight: 0.3980 chunk 27 optimal weight: 0.6980 chunk 1 optimal weight: 0.6980 overall best weight: 0.5278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.143776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.118841 restraints weight = 3843.406| |-----------------------------------------------------------------------------| r_work (start): 0.3355 rms_B_bonded: 2.69 r_work: 0.3238 rms_B_bonded: 3.49 restraints_weight: 0.5000 r_work (final): 0.3238 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.1651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 2947 Z= 0.196 Angle : 0.598 8.708 4030 Z= 0.294 Chirality : 0.037 0.120 494 Planarity : 0.005 0.062 495 Dihedral : 4.228 21.603 408 Min Nonbonded Distance : 2.535 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.65 % Favored : 93.35 % Rotamer: Outliers : 6.27 % Allowed : 33.00 % Favored : 60.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.70 (0.49), residues: 376 helix: 1.82 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.21 (0.52), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP A 315 HIS 0.003 0.001 HIS A 441 PHE 0.009 0.001 PHE A 335 TYR 0.006 0.001 TYR A 417 ARG 0.001 0.000 ARG A 378 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 44 time to evaluate : 0.285 Fit side-chains REVERT: A 173 GLU cc_start: 0.7437 (tm-30) cc_final: 0.6906 (tm-30) REVERT: A 354 HIS cc_start: 0.7908 (OUTLIER) cc_final: 0.6888 (p90) REVERT: A 453 LEU cc_start: 0.7691 (OUTLIER) cc_final: 0.7219 (mm) REVERT: A 461 LEU cc_start: 0.7300 (OUTLIER) cc_final: 0.7020 (tt) outliers start: 19 outliers final: 14 residues processed: 58 average time/residue: 0.1268 time to fit residues: 9.2932 Evaluate side-chains 58 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 41 time to evaluate : 0.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 177 THR Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 24 optimal weight: 0.9990 chunk 30 optimal weight: 0.8980 chunk 11 optimal weight: 0.8980 chunk 12 optimal weight: 0.7980 chunk 15 optimal weight: 0.6980 chunk 31 optimal weight: 0.8980 chunk 1 optimal weight: 2.9990 chunk 36 optimal weight: 3.9990 chunk 14 optimal weight: 0.0770 chunk 16 optimal weight: 0.8980 chunk 33 optimal weight: 1.9990 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.145593 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.120241 restraints weight = 3860.736| |-----------------------------------------------------------------------------| r_work (start): 0.3310 rms_B_bonded: 2.86 r_work: 0.3182 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.3182 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 moved from start: 0.1662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 2947 Z= 0.207 Angle : 0.604 8.489 4030 Z= 0.297 Chirality : 0.038 0.119 494 Planarity : 0.005 0.062 495 Dihedral : 4.198 21.049 408 Min Nonbonded Distance : 2.531 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 5.94 % Allowed : 33.00 % Favored : 61.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.78 (0.49), residues: 376 helix: 1.88 (0.35), residues: 284 sheet: None (None), residues: 0 loop : -4.16 (0.53), residues: 92 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 357 HIS 0.004 0.001 HIS A 441 PHE 0.009 0.001 PHE A 335 TYR 0.005 0.001 TYR A 417 ARG 0.001 0.000 ARG A 148 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 752 Ramachandran restraints generated. 376 Oldfield, 0 Emsley, 376 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 41 time to evaluate : 0.298 Fit side-chains REVERT: A 173 GLU cc_start: 0.7261 (tm-30) cc_final: 0.6738 (tm-30) REVERT: A 354 HIS cc_start: 0.7902 (OUTLIER) cc_final: 0.6829 (p90) REVERT: A 453 LEU cc_start: 0.7590 (OUTLIER) cc_final: 0.7161 (mm) REVERT: A 461 LEU cc_start: 0.7241 (OUTLIER) cc_final: 0.6971 (tt) outliers start: 18 outliers final: 13 residues processed: 55 average time/residue: 0.1468 time to fit residues: 10.0936 Evaluate side-chains 57 residues out of total 303 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 41 time to evaluate : 0.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 134 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 177 THR Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 305 LEU Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 356 GLN Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 427 SER Chi-restraints excluded: chain A residue 453 LEU Chi-restraints excluded: chain A residue 461 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 38 random chunks: chunk 1 optimal weight: 2.9990 chunk 0 optimal weight: 3.9990 chunk 22 optimal weight: 6.9990 chunk 32 optimal weight: 0.9980 chunk 27 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 37 optimal weight: 0.1980 chunk 19 optimal weight: 0.4980 chunk 4 optimal weight: 3.9990 chunk 21 optimal weight: 0.0470 chunk 9 optimal weight: 0.7980 overall best weight: 0.5078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 441 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.151570 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.125800 restraints weight = 3819.671| |-----------------------------------------------------------------------------| r_work (start): 0.3383 rms_B_bonded: 2.78 r_work: 0.3267 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7704 moved from start: 0.1676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 2947 Z= 0.190 Angle : 0.591 8.265 4030 Z= 0.290 Chirality : 0.037 0.120 494 Planarity : 0.005 0.062 495 Dihedral : 4.102 20.936 408 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.65 % Favored : 93.35 % Rotamer: Outliers : 5.28 % Allowed : 33.66 % Favored : 61.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 0.80 (0.50), residues: 376 helix: 1.78 (0.35), residues: 290 sheet: None (None), residues: 0 loop : -4.13 (0.56), residues: 86 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP A 315 HIS 0.004 0.001 HIS A 441 PHE 0.009 0.001 PHE A 335 TYR 0.006 0.001 TYR A 417 ARG 0.001 0.000 ARG A 378 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1518.48 seconds wall clock time: 27 minutes 52.70 seconds (1672.70 seconds total)