Starting phenix.real_space_refine on Fri Dec 27 10:03:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.cif Found real_map, /net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.map" model { file = "/net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6lz0_30020/12_2024/6lz0_30020.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.007 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 25 5.16 5 C 2604 2.51 5 N 679 2.21 5 O 698 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 4006 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 2846 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2846 Classifications: {'peptide': 375} Link IDs: {'PTRANS': 17, 'TRANS': 357} Chain breaks: 1 Chain: "B" Number of atoms: 1154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1154 Classifications: {'peptide': 216} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 161} Link IDs: {'PCIS': 3, 'PTRANS': 7, 'TRANS': 205} Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 550 Unresolved non-hydrogen angles: 705 Unresolved non-hydrogen dihedrals: 460 Unresolved non-hydrogen chiralities: 50 Planarities with less than four sites: {'GLN:plan1': 6, 'ASP:plan': 12, 'TYR:plan': 4, 'ASN:plan1': 7, 'TRP:plan': 4, 'HIS:plan': 3, 'PHE:plan': 5, 'GLU:plan': 16, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 289 Chain: "A" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 6 Unusual residues: {'2OP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 3.20, per 1000 atoms: 0.80 Number of scatterers: 4006 At special positions: 0 Unit cell: (106.526, 58.698, 118.483, 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 25 16.00 O 698 8.00 N 679 7.00 C 2604 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: 1.23 Conformation dependent library (CDL) restraints added in 589.3 milliseconds 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1054 Finding SS restraints... Secondary structure from input PDB file: 22 helices and 4 sheets defined 63.3% alpha, 14.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.49 Creating SS restraints... Processing helix chain 'A' and resid 18 through 35 removed outlier: 4.194A pdb=" N VAL A 22 " --> pdb=" O TRP A 18 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL A 23 " --> pdb=" O GLY A 19 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE A 24 " --> pdb=" O TRP A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 36 through 41 removed outlier: 3.680A pdb=" N THR A 41 " --> pdb=" O PRO A 37 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 48 Processing helix chain 'A' and resid 54 through 84 removed outlier: 5.185A pdb=" N ILE A 61 " --> pdb=" O GLU A 57 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N SER A 62 " --> pdb=" O VAL A 58 " (cutoff:3.500A) Proline residue: A 74 - end of helix Processing helix chain 'A' and resid 85 through 104 Processing helix chain 'A' and resid 109 through 139 removed outlier: 3.895A pdb=" N VAL A 118 " --> pdb=" O VAL A 114 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ILE A 119 " --> pdb=" O CYS A 115 " (cutoff:3.500A) Proline residue: A 130 - end of helix removed outlier: 3.780A pdb=" N THR A 133 " --> pdb=" O ASN A 129 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE A 139 " --> pdb=" O ILE A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 142 through 172 removed outlier: 3.629A pdb=" N ALA A 146 " --> pdb=" O ARG A 142 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N SER A 154 " --> pdb=" O ALA A 150 " (cutoff:3.500A) Proline residue: A 155 - end of helix removed outlier: 4.510A pdb=" N ALA A 162 " --> pdb=" O LEU A 158 " (cutoff:3.500A) Proline residue: A 163 - end of helix Processing helix chain 'A' and resid 173 through 193 removed outlier: 4.364A pdb=" N GLY A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU A 184 " --> pdb=" O ILE A 180 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N CYS A 189 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N VAL A 190 " --> pdb=" O LEU A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 261 through 274 removed outlier: 3.884A pdb=" N ILE A 272 " --> pdb=" O SER A 268 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 277 No H-bonds generated for 'chain 'A' and resid 275 through 277' Processing helix chain 'A' and resid 278 through 291 removed outlier: 5.655A pdb=" N SER A 285 " --> pdb=" O LEU A 281 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N SER A 286 " --> pdb=" O VAL A 282 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLN A 291 " --> pdb=" O TYR A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 296 through 320 removed outlier: 3.937A pdb=" N VAL A 311 " --> pdb=" O PHE A 307 " (cutoff:3.500A) Proline residue: A 314 - end of helix Processing helix chain 'A' and resid 321 through 326 Proline residue: A 324 - end of helix No H-bonds generated for 'chain 'A' and resid 321 through 326' Processing helix chain 'A' and resid 330 through 345 removed outlier: 3.635A pdb=" N ALA A 334 " --> pdb=" O GLN A 330 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA A 335 " --> pdb=" O TYR A 331 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N SER A 336 " --> pdb=" O PHE A 332 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL A 337 " --> pdb=" O PHE A 333 " (cutoff:3.500A) Processing helix chain 'A' and resid 353 through 383 removed outlier: 3.569A pdb=" N VAL A 358 " --> pdb=" O VAL A 354 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N TYR A 359 " --> pdb=" O GLY A 355 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N PHE A 375 " --> pdb=" O SER A 371 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU A 376 " --> pdb=" O SER A 372 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU A 378 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N MET A 379 " --> pdb=" O PHE A 375 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP A 380 " --> pdb=" O GLU A 376 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 396 removed outlier: 3.738A pdb=" N ILE A 396 " --> pdb=" O GLY A 392 " (cutoff:3.500A) Processing helix chain 'A' and resid 398 through 405 removed outlier: 3.731A pdb=" N VAL A 402 " --> pdb=" O GLU A 398 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 416 removed outlier: 4.457A pdb=" N ARG A 411 " --> pdb=" O PRO A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 448 removed outlier: 4.257A pdb=" N TRP A 424 " --> pdb=" O LYS A 420 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL A 428 " --> pdb=" O TRP A 424 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N MET A 441 " --> pdb=" O LEU A 437 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLY A 442 " --> pdb=" O PHE A 438 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ILE A 443 " --> pdb=" O ILE A 439 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN A 444 " --> pdb=" O GLY A 440 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU A 448 " --> pdb=" O ASN A 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 81 No H-bonds generated for 'chain 'B' and resid 79 through 81' Processing helix chain 'B' and resid 153 through 156 Processing helix chain 'B' and resid 205 through 238 Proline residue: B 211 - end of helix Proline residue: B 235 - end of helix Processing sheet with id=AA1, first strand: chain 'B' and resid 25 through 33 Processing sheet with id=AA2, first strand: chain 'B' and resid 60 through 63 removed outlier: 4.067A pdb=" N GLY B 95 " --> pdb=" O PHE B 89 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 108 through 109 removed outlier: 3.501A pdb=" N ARG B 166 " --> pdb=" O SER B 163 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 113 through 117 removed outlier: 6.316A pdb=" N GLU B 114 " --> pdb=" O ARG B 201 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ARG B 203 " --> pdb=" O GLU B 114 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ILE B 116 " --> pdb=" O ARG B 203 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY B 192 " --> pdb=" O SER B 189 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N TRP B 139 " --> pdb=" O LEU B 150 " (cutoff:3.500A) 281 hydrogen bonds defined for protein. 819 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: 1.18 Time building geometry restraints manager: 1.41 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 794 1.33 - 1.45: 986 1.45 - 1.57: 2273 1.57 - 1.69: 0 1.69 - 1.81: 38 Bond restraints: 4091 Sorted by residual: bond pdb=" CA VAL B 131 " pdb=" C VAL B 131 " ideal model delta sigma weight residual 1.524 1.557 -0.033 8.30e-03 1.45e+04 1.63e+01 bond pdb=" N ARG A 326 " pdb=" CA ARG A 326 " ideal model delta sigma weight residual 1.462 1.489 -0.027 8.50e-03 1.38e+04 1.03e+01 bond pdb=" C ASP B 179 " pdb=" N PRO B 180 " ideal model delta sigma weight residual 1.332 1.366 -0.034 1.12e-02 7.97e+03 9.43e+00 bond pdb=" N GLU B 120 " pdb=" CA GLU B 120 " ideal model delta sigma weight residual 1.453 1.492 -0.039 1.31e-02 5.83e+03 8.95e+00 bond pdb=" N GLY B 103 " pdb=" CA GLY B 103 " ideal model delta sigma weight residual 1.443 1.483 -0.041 1.37e-02 5.33e+03 8.87e+00 ... (remaining 4086 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.77: 4992 1.77 - 3.54: 471 3.54 - 5.30: 97 5.30 - 7.07: 20 7.07 - 8.84: 4 Bond angle restraints: 5584 Sorted by residual: angle pdb=" C TYR A 113 " pdb=" CA TYR A 113 " pdb=" CB TYR A 113 " ideal model delta sigma weight residual 110.88 102.05 8.83 1.57e+00 4.06e-01 3.17e+01 angle pdb=" N ILE B 142 " pdb=" CA ILE B 142 " pdb=" C ILE B 142 " ideal model delta sigma weight residual 108.12 114.95 -6.83 1.34e+00 5.57e-01 2.59e+01 angle pdb=" C THR B 28 " pdb=" CA THR B 28 " pdb=" CB THR B 28 " ideal model delta sigma weight residual 109.51 117.98 -8.47 1.71e+00 3.42e-01 2.46e+01 angle pdb=" N VAL B 50 " pdb=" CA VAL B 50 " pdb=" C VAL B 50 " ideal model delta sigma weight residual 109.30 115.19 -5.89 1.25e+00 6.40e-01 2.22e+01 angle pdb=" N LEU B 101 " pdb=" CA LEU B 101 " pdb=" C LEU B 101 " ideal model delta sigma weight residual 110.48 103.68 6.80 1.48e+00 4.57e-01 2.11e+01 ... (remaining 5579 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.02: 2073 17.02 - 34.04: 193 34.04 - 51.07: 42 51.07 - 68.09: 13 68.09 - 85.11: 4 Dihedral angle restraints: 2325 sinusoidal: 665 harmonic: 1660 Sorted by residual: dihedral pdb=" CA PRO A 348 " pdb=" C PRO A 348 " pdb=" N LEU A 349 " pdb=" CA LEU A 349 " ideal model delta harmonic sigma weight residual 180.00 140.49 39.51 0 5.00e+00 4.00e-02 6.24e+01 dihedral pdb=" C VAL B 50 " pdb=" N VAL B 50 " pdb=" CA VAL B 50 " pdb=" CB VAL B 50 " ideal model delta harmonic sigma weight residual -122.00 -139.11 17.11 0 2.50e+00 1.60e-01 4.68e+01 dihedral pdb=" N VAL B 50 " pdb=" C VAL B 50 " pdb=" CA VAL B 50 " pdb=" CB VAL B 50 " ideal model delta harmonic sigma weight residual 123.40 139.16 -15.76 0 2.50e+00 1.60e-01 3.97e+01 ... (remaining 2322 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.112: 580 0.112 - 0.224: 62 0.224 - 0.337: 10 0.337 - 0.449: 6 0.449 - 0.561: 3 Chirality restraints: 661 Sorted by residual: chirality pdb=" CA VAL B 50 " pdb=" N VAL B 50 " pdb=" C VAL B 50 " pdb=" CB VAL B 50 " both_signs ideal model delta sigma weight residual False 2.44 1.88 0.56 2.00e-01 2.50e+01 7.87e+00 chirality pdb=" CA GLU B 172 " pdb=" N GLU B 172 " pdb=" C GLU B 172 " pdb=" CB GLU B 172 " both_signs ideal model delta sigma weight residual False 2.51 1.95 0.56 2.00e-01 2.50e+01 7.78e+00 chirality pdb=" CA GLU B 155 " pdb=" N GLU B 155 " pdb=" C GLU B 155 " pdb=" CB GLU B 155 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.73e+00 ... (remaining 658 not shown) Planarity restraints: 715 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY B 103 " 0.013 2.00e-02 2.50e+03 2.55e-02 6.50e+00 pdb=" C GLY B 103 " -0.044 2.00e-02 2.50e+03 pdb=" O GLY B 103 " 0.016 2.00e-02 2.50e+03 pdb=" N PRO B 104 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE A 27 " -0.012 2.00e-02 2.50e+03 2.35e-02 5.52e+00 pdb=" C PHE A 27 " 0.041 2.00e-02 2.50e+03 pdb=" O PHE A 27 " -0.015 2.00e-02 2.50e+03 pdb=" N ILE A 28 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA A 347 " 0.036 5.00e-02 4.00e+02 5.44e-02 4.73e+00 pdb=" N PRO A 348 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO A 348 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 348 " 0.030 5.00e-02 4.00e+02 ... (remaining 712 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 108 2.68 - 3.24: 4150 3.24 - 3.79: 5870 3.79 - 4.35: 7286 4.35 - 4.90: 11766 Nonbonded interactions: 29180 Sorted by model distance: nonbonded pdb=" O GLN A 291 " pdb=" ND1 HIS A 292 " model vdw 2.126 3.120 nonbonded pdb=" O THR A 352 " pdb=" N GLY A 355 " model vdw 2.212 3.120 nonbonded pdb=" OG1 THR A 108 " pdb=" OE1 GLN A 111 " model vdw 2.227 3.040 nonbonded pdb=" O LYS A 297 " pdb=" OH TYR A 353 " model vdw 2.248 3.040 nonbonded pdb=" O VAL B 221 " pdb=" OG1 THR B 224 " model vdw 2.293 3.040 ... (remaining 29175 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 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: 0.350 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: 0.180 Check model and map are aligned: 0.040 Set scattering table: 0.050 Process input model: 15.390 Find NCS groups from input model: 0.030 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:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5972 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.042 4091 Z= 0.570 Angle : 1.172 8.839 5584 Z= 0.795 Chirality : 0.088 0.561 661 Planarity : 0.005 0.054 715 Dihedral : 15.109 85.110 1271 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 17.43 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.11 % Favored : 88.72 % Rotamer: Outliers : 5.25 % Allowed : 10.49 % Favored : 84.26 % Cbeta Deviations : 1.90 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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: -4.02 (0.29), residues: 585 helix: -2.79 (0.21), residues: 333 sheet: 0.27 (0.53), residues: 94 loop : -3.79 (0.39), residues: 158 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 424 HIS 0.004 0.001 HIS A 344 PHE 0.014 0.002 PHE A 332 TYR 0.016 0.001 TYR A 113 ARG 0.001 0.000 ARG A 328 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 96 time to evaluate : 0.455 Fit side-chains REVERT: A 60 TRP cc_start: 0.6388 (OUTLIER) cc_final: 0.5669 (m-10) REVERT: A 111 GLN cc_start: 0.6960 (OUTLIER) cc_final: 0.6646 (mt0) REVERT: A 196 ARG cc_start: 0.7899 (OUTLIER) cc_final: 0.7669 (mtm180) REVERT: A 388 SER cc_start: 0.7609 (OUTLIER) cc_final: 0.7390 (p) REVERT: A 416 TYR cc_start: 0.5679 (m-80) cc_final: 0.5117 (m-80) REVERT: A 438 PHE cc_start: 0.7251 (t80) cc_final: 0.6994 (t80) outliers start: 17 outliers final: 4 residues processed: 106 average time/residue: 0.1479 time to fit residues: 20.1566 Evaluate side-chains 78 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 70 time to evaluate : 0.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 110 GLN Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 196 ARG Chi-restraints excluded: chain A residue 388 SER Chi-restraints excluded: chain B residue 115 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 48 optimal weight: 30.0000 chunk 43 optimal weight: 0.0970 chunk 24 optimal weight: 0.9990 chunk 15 optimal weight: 0.8980 chunk 29 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 45 optimal weight: 10.0000 chunk 17 optimal weight: 1.9990 chunk 27 optimal weight: 0.6980 chunk 33 optimal weight: 8.9990 chunk 52 optimal weight: 4.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 127 ASN A 165 ASN A 260 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6102 moved from start: 0.2827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 4091 Z= 0.227 Angle : 0.715 8.168 5584 Z= 0.372 Chirality : 0.044 0.146 661 Planarity : 0.005 0.064 715 Dihedral : 7.533 56.730 641 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.81 % Favored : 94.19 % Rotamer: Outliers : 4.01 % Allowed : 20.06 % Favored : 75.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.34), residues: 585 helix: -0.62 (0.28), residues: 334 sheet: 1.00 (0.51), residues: 103 loop : -3.12 (0.46), residues: 148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 424 HIS 0.004 0.001 HIS A 292 PHE 0.052 0.002 PHE A 332 TYR 0.023 0.002 TYR A 113 ARG 0.007 0.001 ARG B 203 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 82 time to evaluate : 0.443 Fit side-chains outliers start: 13 outliers final: 9 residues processed: 92 average time/residue: 0.1393 time to fit residues: 16.6950 Evaluate side-chains 80 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 71 time to evaluate : 0.624 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 29 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 chunk 43 optimal weight: 50.0000 chunk 35 optimal weight: 2.9990 chunk 14 optimal weight: 0.5980 chunk 52 optimal weight: 50.0000 chunk 57 optimal weight: 0.8980 chunk 46 optimal weight: 20.0000 chunk 17 optimal weight: 0.0670 chunk 42 optimal weight: 30.0000 chunk 39 optimal weight: 6.9990 overall best weight: 1.1122 ------------------------------------------------------------------------------- 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: 0.6211 moved from start: 0.3837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 4091 Z= 0.232 Angle : 0.693 8.227 5584 Z= 0.357 Chirality : 0.044 0.153 661 Planarity : 0.004 0.066 715 Dihedral : 6.011 56.680 628 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.96 % Favored : 95.04 % Rotamer: Outliers : 5.86 % Allowed : 24.07 % Favored : 70.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.36), residues: 585 helix: 0.01 (0.29), residues: 339 sheet: 0.88 (0.51), residues: 111 loop : -2.73 (0.52), residues: 135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 174 HIS 0.003 0.001 HIS A 344 PHE 0.050 0.002 PHE A 332 TYR 0.015 0.001 TYR A 113 ARG 0.003 0.000 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 92 time to evaluate : 0.447 Fit side-chains revert: symmetry clash REVERT: A 77 SER cc_start: 0.8735 (OUTLIER) cc_final: 0.8490 (p) REVERT: A 293 TYR cc_start: 0.6497 (OUTLIER) cc_final: 0.5341 (m-10) REVERT: A 345 MET cc_start: 0.6038 (tmm) cc_final: 0.5813 (tmm) REVERT: A 371 SER cc_start: 0.8828 (m) cc_final: 0.8211 (p) REVERT: A 380 ASP cc_start: 0.7658 (t70) cc_final: 0.7394 (t0) REVERT: A 387 PHE cc_start: 0.8257 (t80) cc_final: 0.7789 (t80) REVERT: A 393 LEU cc_start: 0.8472 (mt) cc_final: 0.8242 (mp) REVERT: A 411 ARG cc_start: 0.6755 (ttt-90) cc_final: 0.4885 (ttp-170) outliers start: 19 outliers final: 13 residues processed: 103 average time/residue: 0.1483 time to fit residues: 19.5759 Evaluate side-chains 100 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 85 time to evaluate : 0.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 140 TYR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 293 TYR Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 435 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 27 optimal weight: 0.3980 chunk 5 optimal weight: 0.6980 chunk 25 optimal weight: 1.9990 chunk 35 optimal weight: 0.9990 chunk 52 optimal weight: 50.0000 chunk 56 optimal weight: 1.9990 chunk 50 optimal weight: 20.0000 chunk 15 optimal weight: 2.9990 chunk 46 optimal weight: 0.9980 chunk 31 optimal weight: 0.9980 chunk 0 optimal weight: 2.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6199 moved from start: 0.4403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 4091 Z= 0.194 Angle : 0.647 7.177 5584 Z= 0.333 Chirality : 0.042 0.149 661 Planarity : 0.004 0.064 715 Dihedral : 5.897 55.970 628 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 7.10 % Allowed : 23.15 % Favored : 69.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.36), residues: 585 helix: 0.41 (0.29), residues: 339 sheet: 1.02 (0.51), residues: 111 loop : -2.67 (0.52), residues: 135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 174 HIS 0.002 0.001 HIS A 292 PHE 0.041 0.002 PHE A 332 TYR 0.013 0.001 TYR A 138 ARG 0.002 0.000 ARG B 201 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 86 time to evaluate : 0.427 Fit side-chains REVERT: A 149 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7790 (mp) REVERT: A 151 MET cc_start: 0.7321 (mmm) cc_final: 0.7103 (mmm) REVERT: A 273 MET cc_start: 0.7146 (ppp) cc_final: 0.6767 (ttp) REVERT: A 371 SER cc_start: 0.8793 (m) cc_final: 0.8312 (p) REVERT: A 378 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8250 (tt) REVERT: A 380 ASP cc_start: 0.7768 (t70) cc_final: 0.7544 (t0) REVERT: A 393 LEU cc_start: 0.8476 (mt) cc_final: 0.8244 (mp) outliers start: 23 outliers final: 16 residues processed: 101 average time/residue: 0.1432 time to fit residues: 18.8731 Evaluate side-chains 96 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 78 time to evaluate : 0.451 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 270 ASN Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 41 optimal weight: 10.0000 chunk 23 optimal weight: 4.9990 chunk 47 optimal weight: 3.9990 chunk 38 optimal weight: 0.3980 chunk 0 optimal weight: 2.9990 chunk 28 optimal weight: 2.9990 chunk 50 optimal weight: 4.9990 chunk 14 optimal weight: 0.5980 chunk 18 optimal weight: 1.9990 chunk 11 optimal weight: 0.4980 chunk 32 optimal weight: 4.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 292 HIS ** A 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6292 moved from start: 0.4815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 4091 Z= 0.250 Angle : 0.707 7.616 5584 Z= 0.358 Chirality : 0.044 0.159 661 Planarity : 0.005 0.065 715 Dihedral : 5.759 48.668 628 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.79 % Favored : 95.21 % Rotamer: Outliers : 10.49 % Allowed : 23.77 % Favored : 65.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: -0.17 (0.36), residues: 585 helix: 0.44 (0.29), residues: 340 sheet: 1.22 (0.51), residues: 109 loop : -2.59 (0.51), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 174 HIS 0.015 0.002 HIS A 292 PHE 0.043 0.002 PHE A 332 TYR 0.015 0.001 TYR A 138 ARG 0.007 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 83 time to evaluate : 0.401 Fit side-chains revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7922 (OUTLIER) cc_final: 0.7606 (mt) REVERT: A 149 LEU cc_start: 0.8160 (OUTLIER) cc_final: 0.7765 (mp) REVERT: A 293 TYR cc_start: 0.6536 (OUTLIER) cc_final: 0.5491 (m-10) REVERT: A 302 LEU cc_start: 0.8085 (mm) cc_final: 0.7768 (mp) REVERT: A 371 SER cc_start: 0.8859 (m) cc_final: 0.8321 (p) REVERT: A 378 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8409 (tt) REVERT: A 393 LEU cc_start: 0.8414 (mt) cc_final: 0.8197 (mp) outliers start: 34 outliers final: 27 residues processed: 103 average time/residue: 0.1346 time to fit residues: 17.8376 Evaluate side-chains 107 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 76 time to evaluate : 0.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 68 VAL Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 140 TYR Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 270 ASN Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 293 TYR Chi-restraints excluded: chain A residue 323 LYS Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 435 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 13 optimal weight: 0.9990 chunk 56 optimal weight: 0.9990 chunk 46 optimal weight: 7.9990 chunk 25 optimal weight: 0.6980 chunk 4 optimal weight: 0.7980 chunk 18 optimal weight: 0.9990 chunk 29 optimal weight: 0.9980 chunk 54 optimal weight: 50.0000 chunk 6 optimal weight: 0.6980 chunk 31 optimal weight: 0.7980 chunk 40 optimal weight: 20.0000 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6251 moved from start: 0.5053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 4091 Z= 0.200 Angle : 0.694 11.916 5584 Z= 0.342 Chirality : 0.042 0.143 661 Planarity : 0.004 0.064 715 Dihedral : 5.765 49.630 628 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 7.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.79 % Favored : 95.21 % Rotamer: Outliers : 9.26 % Allowed : 27.78 % Favored : 62.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.16 (0.36), residues: 585 helix: 0.73 (0.29), residues: 339 sheet: 1.38 (0.51), residues: 109 loop : -2.50 (0.51), residues: 137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 18 HIS 0.001 0.000 HIS B 205 PHE 0.042 0.002 PHE A 332 TYR 0.013 0.001 TYR A 138 ARG 0.006 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 82 time to evaluate : 0.447 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7886 (OUTLIER) cc_final: 0.7609 (mt) REVERT: A 149 LEU cc_start: 0.8103 (OUTLIER) cc_final: 0.7698 (mp) REVERT: A 273 MET cc_start: 0.7263 (ppp) cc_final: 0.6652 (ttp) REVERT: A 378 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8375 (tt) REVERT: A 393 LEU cc_start: 0.8387 (mt) cc_final: 0.8146 (mp) outliers start: 30 outliers final: 22 residues processed: 103 average time/residue: 0.1427 time to fit residues: 18.8079 Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 77 time to evaluate : 0.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 140 TYR Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 31 optimal weight: 2.9990 chunk 47 optimal weight: 40.0000 chunk 55 optimal weight: 0.5980 chunk 34 optimal weight: 0.0470 chunk 25 optimal weight: 0.9990 chunk 22 optimal weight: 0.8980 chunk 33 optimal weight: 3.9990 chunk 16 optimal weight: 1.9990 chunk 10 optimal weight: 4.9990 chunk 35 optimal weight: 0.5980 chunk 38 optimal weight: 5.9990 overall best weight: 0.6280 ------------------------------------------------------------------------------- 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: 0.6234 moved from start: 0.5327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 4091 Z= 0.183 Angle : 0.679 12.019 5584 Z= 0.331 Chirality : 0.041 0.133 661 Planarity : 0.004 0.063 715 Dihedral : 5.668 47.518 628 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 8.02 % Allowed : 29.01 % Favored : 62.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.50 (0.36), residues: 585 helix: 0.98 (0.30), residues: 340 sheet: 1.52 (0.51), residues: 109 loop : -2.34 (0.51), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 18 HIS 0.001 0.000 HIS A 292 PHE 0.042 0.002 PHE A 332 TYR 0.011 0.001 TYR A 138 ARG 0.005 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 85 time to evaluate : 0.431 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7834 (OUTLIER) cc_final: 0.7566 (mt) REVERT: A 149 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7649 (mp) REVERT: A 378 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8329 (tt) REVERT: A 393 LEU cc_start: 0.8367 (mt) cc_final: 0.8124 (mp) REVERT: A 419 TYR cc_start: 0.7974 (OUTLIER) cc_final: 0.7096 (t80) outliers start: 26 outliers final: 17 residues processed: 103 average time/residue: 0.1301 time to fit residues: 17.5450 Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 149 LEU Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 419 TYR Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 27 optimal weight: 1.9990 chunk 5 optimal weight: 0.6980 chunk 43 optimal weight: 50.0000 chunk 50 optimal weight: 8.9990 chunk 53 optimal weight: 50.0000 chunk 48 optimal weight: 30.0000 chunk 52 optimal weight: 30.0000 chunk 31 optimal weight: 0.5980 chunk 22 optimal weight: 1.9990 chunk 40 optimal weight: 7.9990 chunk 15 optimal weight: 1.9990 overall best weight: 1.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 270 ASN ** A 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6347 moved from start: 0.5540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 4091 Z= 0.275 Angle : 0.735 11.906 5584 Z= 0.367 Chirality : 0.045 0.164 661 Planarity : 0.004 0.063 715 Dihedral : 5.779 48.865 628 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 8.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.47 % Favored : 94.53 % Rotamer: Outliers : 8.95 % Allowed : 30.25 % Favored : 60.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.36 (0.36), residues: 585 helix: 0.79 (0.29), residues: 339 sheet: 1.60 (0.50), residues: 111 loop : -2.34 (0.52), residues: 135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP A 174 HIS 0.002 0.001 HIS B 205 PHE 0.045 0.002 PHE A 332 TYR 0.017 0.001 TYR A 138 ARG 0.006 0.001 ARG B 203 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 80 time to evaluate : 0.447 Fit side-chains revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7893 (OUTLIER) cc_final: 0.7633 (mt) REVERT: A 149 LEU cc_start: 0.8151 (mm) cc_final: 0.7773 (mp) REVERT: A 378 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8542 (tt) outliers start: 29 outliers final: 25 residues processed: 100 average time/residue: 0.1305 time to fit residues: 16.9808 Evaluate side-chains 103 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 76 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 140 TYR Chi-restraints excluded: chain A residue 174 TRP Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 270 ASN Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 323 LYS Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 47 optimal weight: 40.0000 chunk 49 optimal weight: 10.0000 chunk 51 optimal weight: 8.9990 chunk 34 optimal weight: 2.9990 chunk 55 optimal weight: 0.1980 chunk 33 optimal weight: 0.9990 chunk 26 optimal weight: 0.0970 chunk 38 optimal weight: 8.9990 chunk 57 optimal weight: 0.9980 chunk 53 optimal weight: 40.0000 chunk 46 optimal weight: 0.8980 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 165 ASN ** A 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6257 moved from start: 0.5669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 4091 Z= 0.188 Angle : 0.705 12.150 5584 Z= 0.340 Chirality : 0.042 0.129 661 Planarity : 0.004 0.063 715 Dihedral : 5.697 50.610 628 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.96 % Favored : 95.04 % Rotamer: Outliers : 8.64 % Allowed : 31.48 % Favored : 59.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.66 (0.37), residues: 585 helix: 1.10 (0.30), residues: 337 sheet: 1.78 (0.52), residues: 108 loop : -2.36 (0.51), residues: 140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 18 HIS 0.001 0.000 HIS B 115 PHE 0.045 0.002 PHE A 332 TYR 0.010 0.001 TYR A 138 ARG 0.007 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 78 time to evaluate : 0.458 Fit side-chains revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7865 (OUTLIER) cc_final: 0.7596 (mt) REVERT: A 149 LEU cc_start: 0.8061 (mm) cc_final: 0.7691 (mp) REVERT: A 371 SER cc_start: 0.8909 (m) cc_final: 0.8176 (p) REVERT: A 378 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8432 (tt) REVERT: A 419 TYR cc_start: 0.8039 (OUTLIER) cc_final: 0.7400 (t80) outliers start: 28 outliers final: 22 residues processed: 97 average time/residue: 0.1339 time to fit residues: 17.0385 Evaluate side-chains 101 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 76 time to evaluate : 0.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 386 ARG Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 419 TYR Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 4 optimal weight: 0.9990 chunk 35 optimal weight: 0.8980 chunk 28 optimal weight: 2.9990 chunk 36 optimal weight: 1.9990 chunk 49 optimal weight: 7.9990 chunk 14 optimal weight: 0.9980 chunk 42 optimal weight: 5.9990 chunk 6 optimal weight: 0.9990 chunk 12 optimal weight: 0.7980 chunk 46 optimal weight: 20.0000 chunk 19 optimal weight: 5.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 165 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6284 moved from start: 0.5715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 4091 Z= 0.212 Angle : 0.701 12.302 5584 Z= 0.341 Chirality : 0.043 0.130 661 Planarity : 0.004 0.062 715 Dihedral : 5.643 49.113 628 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Rotamer: Outliers : 8.95 % Allowed : 32.10 % Favored : 58.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.65 (0.37), residues: 585 helix: 1.06 (0.29), residues: 339 sheet: 1.86 (0.52), residues: 108 loop : -2.40 (0.51), residues: 138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 18 HIS 0.001 0.000 HIS B 205 PHE 0.046 0.002 PHE A 332 TYR 0.011 0.001 TYR A 138 ARG 0.006 0.001 ARG A 196 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1170 Ramachandran restraints generated. 585 Oldfield, 0 Emsley, 585 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 78 time to evaluate : 0.460 Fit side-chains revert: symmetry clash REVERT: A 28 ILE cc_start: 0.7879 (OUTLIER) cc_final: 0.7595 (mt) REVERT: A 149 LEU cc_start: 0.8087 (mm) cc_final: 0.7689 (mp) REVERT: A 316 MET cc_start: 0.7743 (mmt) cc_final: 0.7528 (mmt) REVERT: A 378 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8427 (tt) REVERT: A 419 TYR cc_start: 0.8002 (OUTLIER) cc_final: 0.7343 (t80) outliers start: 29 outliers final: 23 residues processed: 99 average time/residue: 0.1320 time to fit residues: 17.1352 Evaluate side-chains 102 residues out of total 486 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 76 time to evaluate : 0.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 111 GLN Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 TYR Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 189 CYS Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 342 VAL Chi-restraints excluded: chain A residue 343 CYS Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 386 ARG Chi-restraints excluded: chain A residue 397 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 419 TYR Chi-restraints excluded: chain A residue 431 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain B residue 115 HIS Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 221 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 58 random chunks: chunk 47 optimal weight: 40.0000 chunk 5 optimal weight: 0.9990 chunk 8 optimal weight: 0.0670 chunk 40 optimal weight: 3.9990 chunk 2 optimal weight: 0.0470 chunk 33 optimal weight: 2.9990 chunk 52 optimal weight: 0.0770 chunk 30 optimal weight: 0.8980 chunk 39 optimal weight: 40.0000 chunk 1 optimal weight: 0.5980 chunk 36 optimal weight: 2.9990 overall best weight: 0.3374 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 165 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4731 r_free = 0.4731 target = 0.230411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4353 r_free = 0.4353 target = 0.188010 restraints weight = 5702.596| |-----------------------------------------------------------------------------| r_work (start): 0.4259 rms_B_bonded: 3.62 r_work: 0.4127 rms_B_bonded: 4.12 restraints_weight: 0.5000 r_work (final): 0.4127 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6655 moved from start: 0.5844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 4091 Z= 0.173 Angle : 0.688 12.452 5584 Z= 0.330 Chirality : 0.041 0.117 661 Planarity : 0.004 0.061 715 Dihedral : 5.558 46.898 628 Min Nonbonded Distance : 2.568 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.96 % Favored : 95.04 % Rotamer: Outliers : 5.86 % Allowed : 34.26 % Favored : 59.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.88 (0.37), residues: 585 helix: 1.28 (0.30), residues: 337 sheet: 2.30 (0.53), residues: 99 loop : -2.36 (0.48), residues: 149 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 18 HIS 0.001 0.000 HIS B 115 PHE 0.045 0.002 PHE A 332 TYR 0.009 0.001 TYR A 113 ARG 0.005 0.001 ARG A 196 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1246.61 seconds wall clock time: 23 minutes 28.10 seconds (1408.10 seconds total)