Starting phenix.real_space_refine on Sat Dec 28 04:02:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.cif Found real_map, /net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.map" model { file = "/net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7v6y_31753/12_2024/7v6y_31753.cif" } resolution = 3.5 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= 0.075 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: 5 Type Number sf(0) Gaussians P 1 5.49 5 S 38 5.16 5 C 4923 2.51 5 N 1221 2.21 5 O 1301 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 20 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 7484 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 7326 Number of conformers: 1 Conformer: "" Number of residues, atoms: 990, 7326 Classifications: {'peptide': 990} Incomplete info: {'truncation_to_alanine': 139} Link IDs: {'PTRANS': 44, 'TRANS': 945} Chain breaks: 2 Unresolved non-hydrogen bonds: 522 Unresolved non-hydrogen angles: 645 Unresolved non-hydrogen dihedrals: 424 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 7, 'TRP:plan': 1, 'ASP:plan': 29, 'PHE:plan': 5, 'GLU:plan': 23, 'ARG:plan': 13} Unresolved non-hydrogen planarities: 343 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 130 Unusual residues: {'5VI': 1, 'CLR': 2, 'NAG': 3} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 4.77, per 1000 atoms: 0.64 Number of scatterers: 7484 At special positions: 0 Unit cell: (93.48, 86.92, 132.84, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 38 16.00 P 1 15.00 O 1301 8.00 N 1221 7.00 C 4923 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 189 " - pdb=" SG CYS A 212 " distance=2.04 Simple disulfide: pdb=" SG CYS A 220 " - pdb=" SG CYS A 313 " distance=2.03 Simple disulfide: pdb=" SG CYS A 282 " - pdb=" SG CYS A 290 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG B 1 " - " NAG B 2 " NAG-ASN " NAG A1204 " - " ASN A 127 " " NAG A1206 " - " ASN A 400 " Time building additional restraints: 2.28 Conformation dependent library (CDL) restraints added in 918.5 milliseconds 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1860 Finding SS restraints... Secondary structure from input PDB file: 38 helices and 5 sheets defined 64.8% alpha, 3.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.71 Creating SS restraints... Processing helix chain 'A' and resid 61 through 83 removed outlier: 3.661A pdb=" N LEU A 65 " --> pdb=" O ALA A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 101 Processing helix chain 'A' and resid 102 through 104 No H-bonds generated for 'chain 'A' and resid 102 through 104' Processing helix chain 'A' and resid 120 through 133 Processing helix chain 'A' and resid 157 through 173 Processing helix chain 'A' and resid 184 through 188 Processing helix chain 'A' and resid 202 through 209 Processing helix chain 'A' and resid 216 through 226 removed outlier: 3.572A pdb=" N CYS A 220 " --> pdb=" O PRO A 217 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N TRP A 222 " --> pdb=" O ASP A 219 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N GLU A 223 " --> pdb=" O CYS A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 245 removed outlier: 3.587A pdb=" N PHE A 245 " --> pdb=" O TRP A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 246 through 257 Processing helix chain 'A' and resid 261 through 272 Processing helix chain 'A' and resid 294 through 298 removed outlier: 4.141A pdb=" N ASN A 298 " --> pdb=" O PRO A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 310 removed outlier: 3.612A pdb=" N VAL A 308 " --> pdb=" O ASP A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 330 removed outlier: 3.754A pdb=" N GLY A 330 " --> pdb=" O GLU A 326 " (cutoff:3.500A) Processing helix chain 'A' and resid 354 through 362 removed outlier: 3.786A pdb=" N GLU A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 374 through 397 removed outlier: 4.529A pdb=" N ALA A 380 " --> pdb=" O ASP A 376 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE A 381 " --> pdb=" O ARG A 377 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N VAL A 397 " --> pdb=" O VAL A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 421 Processing helix chain 'A' and resid 424 through 443 Processing helix chain 'A' and resid 455 through 478 removed outlier: 3.768A pdb=" N LEU A 461 " --> pdb=" O LEU A 457 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA A 468 " --> pdb=" O ALA A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 514 Proline residue: A 490 - end of helix removed outlier: 4.007A pdb=" N ASP A 500 " --> pdb=" O VAL A 496 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU A 510 " --> pdb=" O HIS A 506 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR A 511 " --> pdb=" O ALA A 507 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLN A 513 " --> pdb=" O SER A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 521 through 549 removed outlier: 3.624A pdb=" N GLU A 525 " --> pdb=" O ASP A 521 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N ALA A 532 " --> pdb=" O LYS A 528 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N SER A 533 " --> pdb=" O ARG A 529 " (cutoff:3.500A) Processing helix chain 'A' and resid 553 through 575 Processing helix chain 'A' and resid 576 through 592 removed outlier: 4.071A pdb=" N ALA A 580 " --> pdb=" O LEU A 576 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE A 581 " --> pdb=" O ILE A 577 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASP A 591 " --> pdb=" O TYR A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 718 through 732 removed outlier: 3.544A pdb=" N ALA A 722 " --> pdb=" O LEU A 718 " (cutoff:3.500A) Proline residue: A 728 - end of helix Processing helix chain 'A' and resid 732 through 756 removed outlier: 4.066A pdb=" N VAL A 738 " --> pdb=" O LYS A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 771 through 784 Processing helix chain 'A' and resid 802 through 815 removed outlier: 3.931A pdb=" N HIS A 809 " --> pdb=" O LEU A 805 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS A 810 " --> pdb=" O TYR A 806 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL A 815 " --> pdb=" O SER A 811 " (cutoff:3.500A) Processing helix chain 'A' and resid 829 through 852 Processing helix chain 'A' and resid 865 through 875 removed outlier: 3.594A pdb=" N GLN A 875 " --> pdb=" O LYS A 871 " (cutoff:3.500A) Processing helix chain 'A' and resid 904 through 916 Processing helix chain 'A' and resid 916 through 924 removed outlier: 3.795A pdb=" N TYR A 920 " --> pdb=" O ASP A 916 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN A 924 " --> pdb=" O TYR A 920 " (cutoff:3.500A) Processing helix chain 'A' and resid 969 through 991 removed outlier: 3.573A pdb=" N LEU A 990 " --> pdb=" O ASN A 986 " (cutoff:3.500A) Processing helix chain 'A' and resid 999 through 1004 removed outlier: 3.512A pdb=" N TRP A1004 " --> pdb=" O PRO A1000 " (cutoff:3.500A) Processing helix chain 'A' and resid 1009 through 1034 Processing helix chain 'A' and resid 1035 through 1061 Processing helix chain 'A' and resid 1065 through 1093 removed outlier: 4.566A pdb=" N HIS A1085 " --> pdb=" O GLU A1081 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N VAL A1086 " --> pdb=" O PHE A1082 " (cutoff:3.500A) Processing helix chain 'A' and resid 1096 through 1127 removed outlier: 3.747A pdb=" N MET A1102 " --> pdb=" O ASN A1098 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU A1103 " --> pdb=" O HIS A1099 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N HIS A1107 " --> pdb=" O LEU A1103 " (cutoff:3.500A) Proline residue: A1111 - end of helix Processing helix chain 'A' and resid 1131 through 1164 removed outlier: 3.547A pdb=" N VAL A1135 " --> pdb=" O PHE A1131 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE A1139 " --> pdb=" O VAL A1135 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ALA A1140 " --> pdb=" O ARG A1136 " (cutoff:3.500A) Proline residue: A1158 - end of helix Processing sheet with id=AA1, first strand: chain 'A' and resid 214 through 215 Processing sheet with id=AA2, first strand: chain 'A' and resid 313 through 314 removed outlier: 3.538A pdb=" N CYS A 313 " --> pdb=" O TRP A 323 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 332 through 333 removed outlier: 4.043A pdb=" N SER A 342 " --> pdb=" O VAL A 333 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 593 through 594 Processing sheet with id=AA5, first strand: chain 'A' and resid 963 through 965 465 hydrogen bonds defined for protein. 1362 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: 2.23 Time building geometry restraints manager: 2.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 1135 1.28 - 1.41: 2003 1.41 - 1.54: 4444 1.54 - 1.68: 32 1.68 - 1.81: 60 Bond restraints: 7674 Sorted by residual: bond pdb=" C LEU A1145 " pdb=" O LEU A1145 " ideal model delta sigma weight residual 1.237 1.146 0.090 1.17e-02 7.31e+03 5.98e+01 bond pdb=" CA HIS A 164 " pdb=" C HIS A 164 " ideal model delta sigma weight residual 1.523 1.425 0.099 1.30e-02 5.92e+03 5.77e+01 bond pdb=" CA ALA A 921 " pdb=" C ALA A 921 " ideal model delta sigma weight residual 1.524 1.433 0.090 1.29e-02 6.01e+03 4.92e+01 bond pdb=" CA GLN A 228 " pdb=" C GLN A 228 " ideal model delta sigma weight residual 1.523 1.436 0.087 1.24e-02 6.50e+03 4.92e+01 bond pdb=" CA ALA A 171 " pdb=" C ALA A 171 " ideal model delta sigma weight residual 1.524 1.439 0.085 1.29e-02 6.01e+03 4.31e+01 ... (remaining 7669 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.78: 9410 2.78 - 5.55: 889 5.55 - 8.33: 144 8.33 - 11.10: 56 11.10 - 13.88: 13 Bond angle restraints: 10512 Sorted by residual: angle pdb=" N THR A 293 " pdb=" CA THR A 293 " pdb=" C THR A 293 " ideal model delta sigma weight residual 113.17 99.29 13.88 1.26e+00 6.30e-01 1.21e+02 angle pdb=" N LYS A 339 " pdb=" CA LYS A 339 " pdb=" C LYS A 339 " ideal model delta sigma weight residual 111.28 122.74 -11.46 1.09e+00 8.42e-01 1.10e+02 angle pdb=" N GLN A 794 " pdb=" CA GLN A 794 " pdb=" C GLN A 794 " ideal model delta sigma weight residual 111.14 122.39 -11.25 1.08e+00 8.57e-01 1.09e+02 angle pdb=" N THR A 764 " pdb=" CA THR A 764 " pdb=" C THR A 764 " ideal model delta sigma weight residual 113.23 101.13 12.10 1.24e+00 6.50e-01 9.53e+01 angle pdb=" N ILE A 328 " pdb=" CA ILE A 328 " pdb=" C ILE A 328 " ideal model delta sigma weight residual 111.67 120.48 -8.81 9.50e-01 1.11e+00 8.61e+01 ... (remaining 10507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.95: 4070 16.95 - 33.90: 380 33.90 - 50.86: 138 50.86 - 67.81: 46 67.81 - 84.76: 11 Dihedral angle restraints: 4645 sinusoidal: 1758 harmonic: 2887 Sorted by residual: dihedral pdb=" CB CYS A 282 " pdb=" SG CYS A 282 " pdb=" SG CYS A 290 " pdb=" CB CYS A 290 " ideal model delta sinusoidal sigma weight residual 93.00 171.16 -78.16 1 1.00e+01 1.00e-02 7.63e+01 dihedral pdb=" C PHE A1131 " pdb=" N PHE A1131 " pdb=" CA PHE A1131 " pdb=" CB PHE A1131 " ideal model delta harmonic sigma weight residual -122.60 -138.95 16.35 0 2.50e+00 1.60e-01 4.28e+01 dihedral pdb=" N PHE A1131 " pdb=" C PHE A1131 " pdb=" CA PHE A1131 " pdb=" CB PHE A1131 " ideal model delta harmonic sigma weight residual 122.80 138.50 -15.70 0 2.50e+00 1.60e-01 3.95e+01 ... (remaining 4642 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.139: 977 0.139 - 0.278: 234 0.278 - 0.418: 39 0.418 - 0.557: 11 0.557 - 0.696: 4 Chirality restraints: 1265 Sorted by residual: chirality pdb=" CA PHE A 743 " pdb=" N PHE A 743 " pdb=" C PHE A 743 " pdb=" CB PHE A 743 " both_signs ideal model delta sigma weight residual False 2.51 1.81 0.70 2.00e-01 2.50e+01 1.21e+01 chirality pdb=" CA PHE A1131 " pdb=" N PHE A1131 " pdb=" C PHE A1131 " pdb=" CB PHE A1131 " both_signs ideal model delta sigma weight residual False 2.51 1.82 0.69 2.00e-01 2.50e+01 1.18e+01 chirality pdb=" CA TRP A 183 " pdb=" N TRP A 183 " pdb=" C TRP A 183 " pdb=" CB TRP A 183 " both_signs ideal model delta sigma weight residual False 2.51 1.89 0.62 2.00e-01 2.50e+01 9.50e+00 ... (remaining 1262 not shown) Planarity restraints: 1297 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG B 1 " 0.199 2.00e-02 2.50e+03 1.64e-01 3.36e+02 pdb=" C7 NAG B 1 " -0.056 2.00e-02 2.50e+03 pdb=" C8 NAG B 1 " 0.144 2.00e-02 2.50e+03 pdb=" N2 NAG B 1 " -0.266 2.00e-02 2.50e+03 pdb=" O7 NAG B 1 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU A1157 " -0.086 5.00e-02 4.00e+02 1.30e-01 2.70e+01 pdb=" N PRO A1158 " 0.225 5.00e-02 4.00e+02 pdb=" CA PRO A1158 " -0.064 5.00e-02 4.00e+02 pdb=" CD PRO A1158 " -0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA HIS A 361 " 0.025 2.00e-02 2.50e+03 5.18e-02 2.69e+01 pdb=" C HIS A 361 " -0.090 2.00e-02 2.50e+03 pdb=" O HIS A 361 " 0.034 2.00e-02 2.50e+03 pdb=" N PHE A 362 " 0.030 2.00e-02 2.50e+03 ... (remaining 1294 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 2189 2.79 - 3.31: 7486 3.31 - 3.84: 12182 3.84 - 4.37: 14405 4.37 - 4.90: 23391 Nonbonded interactions: 59653 Sorted by model distance: nonbonded pdb=" OE2 GLU A 108 " pdb=" CB SER A 480 " model vdw 2.258 3.440 nonbonded pdb=" O SER A 401 " pdb=" OG1 THR A 402 " model vdw 2.269 3.040 nonbonded pdb=" N THR A 293 " pdb=" N ALA A 294 " model vdw 2.281 2.560 nonbonded pdb=" O PHE A 545 " pdb=" OG SER A 560 " model vdw 2.339 3.040 nonbonded pdb=" N MET A 178 " pdb=" O MET A 178 " model vdw 2.342 2.496 ... (remaining 59648 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.900 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: 0.290 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 20.240 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.030 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:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7116 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 : 0.014 0.099 7674 Z= 0.927 Angle : 1.855 13.878 10512 Z= 1.262 Chirality : 0.132 0.696 1265 Planarity : 0.012 0.164 1295 Dihedral : 16.465 84.758 2776 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.20 % Allowed : 5.28 % Favored : 94.51 % Rotamer: Outliers : 11.06 % Allowed : 11.91 % Favored : 77.02 % Cbeta Deviations : 0.97 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.26), residues: 984 helix: 1.40 (0.21), residues: 589 sheet: 0.32 (0.72), residues: 49 loop : -1.38 (0.31), residues: 346 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 830 HIS 0.004 0.001 HIS A 164 PHE 0.034 0.003 PHE A1133 TYR 0.028 0.003 TYR A 920 ARG 0.006 0.001 ARG A1100 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 172 time to evaluate : 0.760 Fit side-chains REVERT: A 115 TRP cc_start: 0.5942 (OUTLIER) cc_final: 0.5166 (t60) REVERT: A 182 GLN cc_start: 0.7559 (tp40) cc_final: 0.7109 (tp-100) REVERT: A 259 TYR cc_start: 0.6991 (OUTLIER) cc_final: 0.6682 (t80) REVERT: A 264 TRP cc_start: 0.6988 (m-90) cc_final: 0.6529 (m-90) REVERT: A 349 MET cc_start: 0.7665 (mtt) cc_final: 0.7412 (mtt) REVERT: A 358 MET cc_start: 0.8183 (ttt) cc_final: 0.7899 (ttt) REVERT: A 367 TYR cc_start: 0.6306 (OUTLIER) cc_final: 0.6058 (t80) REVERT: A 444 LEU cc_start: 0.7921 (tp) cc_final: 0.7612 (mp) REVERT: A 479 ILE cc_start: 0.9160 (mt) cc_final: 0.8951 (mt) REVERT: A 588 ARG cc_start: 0.7675 (tmm-80) cc_final: 0.6669 (mmt-90) REVERT: A 794 GLN cc_start: 0.7449 (OUTLIER) cc_final: 0.7186 (mt0) REVERT: A 1134 ILE cc_start: 0.8196 (OUTLIER) cc_final: 0.7654 (mp) outliers start: 78 outliers final: 20 residues processed: 226 average time/residue: 0.2032 time to fit residues: 62.7362 Evaluate side-chains 149 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 124 time to evaluate : 0.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 PHE Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 115 TRP Chi-restraints excluded: chain A residue 158 THR Chi-restraints excluded: chain A residue 161 LEU Chi-restraints excluded: chain A residue 246 ASP Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 260 GLN Chi-restraints excluded: chain A residue 340 LEU Chi-restraints excluded: chain A residue 344 HIS Chi-restraints excluded: chain A residue 367 TYR Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 436 LEU Chi-restraints excluded: chain A residue 440 CYS Chi-restraints excluded: chain A residue 762 ASP Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 794 GLN Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1015 LEU Chi-restraints excluded: chain A residue 1033 LEU Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1133 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 83 optimal weight: 0.9990 chunk 75 optimal weight: 6.9990 chunk 41 optimal weight: 0.9980 chunk 25 optimal weight: 0.8980 chunk 50 optimal weight: 0.5980 chunk 40 optimal weight: 0.9980 chunk 77 optimal weight: 0.9990 chunk 30 optimal weight: 0.6980 chunk 47 optimal weight: 0.5980 chunk 57 optimal weight: 0.9990 chunk 89 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 142 GLN A 182 GLN A 244 ASN A 269 ASN A 284 ASN A 296 ASN A 351 GLN A 506 HIS A 570 ASN A 780 GLN A 800 ASN A 809 HIS A 891 GLN A 985 ASN A1085 HIS ** A1152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7100 moved from start: 0.2841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 7674 Z= 0.246 Angle : 0.717 9.168 10512 Z= 0.368 Chirality : 0.044 0.180 1265 Planarity : 0.006 0.072 1295 Dihedral : 10.802 58.771 1373 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 6.24 % Allowed : 16.74 % Favored : 77.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.26), residues: 984 helix: 1.28 (0.20), residues: 606 sheet: 0.24 (0.72), residues: 48 loop : -1.48 (0.32), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 373 HIS 0.006 0.001 HIS A 322 PHE 0.035 0.002 PHE A1133 TYR 0.022 0.002 TYR A 190 ARG 0.006 0.001 ARG A 363 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 133 time to evaluate : 0.735 Fit side-chains REVERT: A 259 TYR cc_start: 0.7139 (OUTLIER) cc_final: 0.6256 (t80) REVERT: A 349 MET cc_start: 0.7608 (mtt) cc_final: 0.7368 (mtt) REVERT: A 373 TRP cc_start: 0.6457 (t-100) cc_final: 0.6061 (t-100) REVERT: A 444 LEU cc_start: 0.7977 (tp) cc_final: 0.7707 (mp) REVERT: A 479 ILE cc_start: 0.9180 (mt) cc_final: 0.8891 (mt) REVERT: A 588 ARG cc_start: 0.7344 (tmm-80) cc_final: 0.6344 (mpt180) REVERT: A 797 ASP cc_start: 0.7524 (p0) cc_final: 0.7039 (p0) REVERT: A 949 ILE cc_start: 0.7492 (mm) cc_final: 0.7184 (mm) REVERT: A 1015 LEU cc_start: 0.7260 (tp) cc_final: 0.7028 (tp) REVERT: A 1134 ILE cc_start: 0.7918 (OUTLIER) cc_final: 0.7572 (mp) outliers start: 44 outliers final: 24 residues processed: 166 average time/residue: 0.1773 time to fit residues: 40.9212 Evaluate side-chains 138 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 112 time to evaluate : 0.720 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 162 LEU Chi-restraints excluded: chain A residue 178 MET Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 440 CYS Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 570 ASN Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 775 ASP Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1133 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 49 optimal weight: 0.9990 chunk 27 optimal weight: 10.0000 chunk 74 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 90 optimal weight: 0.9980 chunk 97 optimal weight: 0.6980 chunk 80 optimal weight: 0.5980 chunk 89 optimal weight: 0.5980 chunk 30 optimal weight: 2.9990 chunk 72 optimal weight: 0.0170 overall best weight: 0.5818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 275 HIS A 403 GLN A 506 HIS A 901 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7113 moved from start: 0.3582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 7674 Z= 0.202 Angle : 0.614 7.422 10512 Z= 0.319 Chirality : 0.042 0.173 1265 Planarity : 0.005 0.052 1295 Dihedral : 8.630 59.708 1344 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 5.39 % Allowed : 18.30 % Favored : 76.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.61 (0.26), residues: 984 helix: 1.41 (0.20), residues: 599 sheet: 0.20 (0.71), residues: 48 loop : -1.43 (0.31), residues: 337 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 115 HIS 0.005 0.001 HIS A 164 PHE 0.028 0.002 PHE A1133 TYR 0.030 0.001 TYR A 190 ARG 0.005 0.001 ARG A1011 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 126 time to evaluate : 0.917 Fit side-chains REVERT: A 181 ARG cc_start: 0.7144 (mmm160) cc_final: 0.6870 (mmm-85) REVERT: A 259 TYR cc_start: 0.7152 (OUTLIER) cc_final: 0.5896 (t80) REVERT: A 349 MET cc_start: 0.7910 (mtt) cc_final: 0.7633 (mtt) REVERT: A 444 LEU cc_start: 0.8046 (tp) cc_final: 0.7809 (mp) REVERT: A 479 ILE cc_start: 0.9219 (mt) cc_final: 0.8933 (mt) REVERT: A 588 ARG cc_start: 0.7340 (tmm-80) cc_final: 0.6337 (mpt180) REVERT: A 797 ASP cc_start: 0.7250 (p0) cc_final: 0.6836 (p0) REVERT: A 901 ASN cc_start: 0.8255 (t0) cc_final: 0.8011 (t0) REVERT: A 1015 LEU cc_start: 0.7330 (tp) cc_final: 0.7119 (tp) outliers start: 38 outliers final: 27 residues processed: 158 average time/residue: 0.1850 time to fit residues: 40.5321 Evaluate side-chains 142 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 114 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 344 HIS Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 440 CYS Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 744 LEU Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 775 ASP Chi-restraints excluded: chain A residue 841 LEU Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1133 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 88 optimal weight: 3.9990 chunk 67 optimal weight: 0.5980 chunk 46 optimal weight: 4.9990 chunk 9 optimal weight: 9.9990 chunk 42 optimal weight: 0.6980 chunk 60 optimal weight: 0.3980 chunk 90 optimal weight: 0.9980 chunk 95 optimal weight: 0.6980 chunk 47 optimal weight: 0.6980 chunk 85 optimal weight: 0.9980 chunk 25 optimal weight: 4.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 570 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7128 moved from start: 0.4124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 7674 Z= 0.191 Angle : 0.596 8.544 10512 Z= 0.303 Chirality : 0.041 0.189 1265 Planarity : 0.005 0.052 1295 Dihedral : 7.790 59.845 1344 Min Nonbonded Distance : 2.549 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 6.10 % Allowed : 19.01 % Favored : 74.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.76 (0.26), residues: 984 helix: 1.57 (0.21), residues: 597 sheet: 0.14 (0.72), residues: 48 loop : -1.41 (0.31), residues: 339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 64 HIS 0.006 0.001 HIS A 164 PHE 0.025 0.002 PHE A1133 TYR 0.024 0.001 TYR A 190 ARG 0.008 0.001 ARG A 892 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 129 time to evaluate : 0.742 Fit side-chains revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7813 (t80) cc_final: 0.7607 (t80) REVERT: A 156 LEU cc_start: 0.8944 (mt) cc_final: 0.8717 (mt) REVERT: A 259 TYR cc_start: 0.7117 (OUTLIER) cc_final: 0.5774 (t80) REVERT: A 349 MET cc_start: 0.7903 (mtt) cc_final: 0.7557 (mtp) REVERT: A 443 MET cc_start: 0.8025 (mtm) cc_final: 0.7776 (mtp) REVERT: A 479 ILE cc_start: 0.9212 (mt) cc_final: 0.8941 (mt) REVERT: A 588 ARG cc_start: 0.7250 (tmm-80) cc_final: 0.6257 (mpt180) REVERT: A 797 ASP cc_start: 0.7232 (p0) cc_final: 0.6839 (p0) REVERT: A 901 ASN cc_start: 0.8381 (t0) cc_final: 0.8119 (t0) outliers start: 43 outliers final: 31 residues processed: 163 average time/residue: 0.1716 time to fit residues: 39.1996 Evaluate side-chains 147 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 115 time to evaluate : 0.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 PHE Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 344 HIS Chi-restraints excluded: chain A residue 381 ILE Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 775 ASP Chi-restraints excluded: chain A residue 841 LEU Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1108 MET Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1133 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 79 optimal weight: 0.9980 chunk 54 optimal weight: 5.9990 chunk 1 optimal weight: 5.9990 chunk 71 optimal weight: 0.8980 chunk 39 optimal weight: 0.5980 chunk 81 optimal weight: 0.9990 chunk 66 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 48 optimal weight: 0.9980 chunk 85 optimal weight: 0.9980 chunk 24 optimal weight: 1.9990 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 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.4389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 7674 Z= 0.215 Angle : 0.597 7.956 10512 Z= 0.303 Chirality : 0.041 0.208 1265 Planarity : 0.005 0.057 1295 Dihedral : 7.379 57.050 1343 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.96 % Favored : 96.04 % Rotamer: Outliers : 4.82 % Allowed : 22.70 % Favored : 72.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.76 (0.26), residues: 984 helix: 1.57 (0.20), residues: 597 sheet: 0.08 (0.76), residues: 48 loop : -1.39 (0.31), residues: 339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 64 HIS 0.005 0.001 HIS A 164 PHE 0.024 0.001 PHE A1133 TYR 0.019 0.001 TYR A 190 ARG 0.004 0.001 ARG A1011 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 111 time to evaluate : 0.882 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7743 (t80) cc_final: 0.7478 (t80) REVERT: A 156 LEU cc_start: 0.8974 (mt) cc_final: 0.8767 (mt) REVERT: A 259 TYR cc_start: 0.7082 (OUTLIER) cc_final: 0.5688 (t80) REVERT: A 349 MET cc_start: 0.7886 (mtt) cc_final: 0.7568 (mtp) REVERT: A 403 GLN cc_start: 0.6966 (mm-40) cc_final: 0.6655 (mm110) REVERT: A 479 ILE cc_start: 0.9240 (mt) cc_final: 0.8979 (mt) REVERT: A 588 ARG cc_start: 0.7353 (tmm-80) cc_final: 0.6283 (mpt180) REVERT: A 797 ASP cc_start: 0.7281 (p0) cc_final: 0.6911 (p0) REVERT: A 901 ASN cc_start: 0.8336 (t0) cc_final: 0.8122 (t0) outliers start: 34 outliers final: 30 residues processed: 137 average time/residue: 0.1677 time to fit residues: 32.8314 Evaluate side-chains 139 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 108 time to evaluate : 0.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 344 HIS Chi-restraints excluded: chain A residue 381 ILE Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 444 LEU Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 775 ASP Chi-restraints excluded: chain A residue 841 LEU Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 990 LEU Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1108 MET Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1133 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 32 optimal weight: 0.4980 chunk 86 optimal weight: 0.9980 chunk 18 optimal weight: 5.9990 chunk 56 optimal weight: 1.9990 chunk 23 optimal weight: 0.1980 chunk 95 optimal weight: 0.6980 chunk 79 optimal weight: 1.9990 chunk 44 optimal weight: 0.9990 chunk 7 optimal weight: 1.9990 chunk 31 optimal weight: 0.9980 chunk 50 optimal weight: 1.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- 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: 0.7161 moved from start: 0.4668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 7674 Z= 0.187 Angle : 0.579 9.202 10512 Z= 0.292 Chirality : 0.040 0.190 1265 Planarity : 0.005 0.058 1295 Dihedral : 7.051 58.574 1343 Min Nonbonded Distance : 2.568 Molprobity Statistics. All-atom Clashscore : 7.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 4.54 % Allowed : 23.97 % Favored : 71.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.26), residues: 984 helix: 1.65 (0.21), residues: 596 sheet: 0.03 (0.79), residues: 48 loop : -1.38 (0.32), residues: 340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 64 HIS 0.003 0.001 HIS A 164 PHE 0.020 0.001 PHE A1133 TYR 0.026 0.001 TYR A 190 ARG 0.003 0.000 ARG A 892 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 116 time to evaluate : 0.833 Fit side-chains revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7702 (t80) cc_final: 0.7398 (t80) REVERT: A 259 TYR cc_start: 0.6956 (OUTLIER) cc_final: 0.5551 (t80) REVERT: A 314 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7460 (pt0) REVERT: A 349 MET cc_start: 0.7898 (mtt) cc_final: 0.7581 (mtp) REVERT: A 479 ILE cc_start: 0.9244 (mt) cc_final: 0.8983 (mt) REVERT: A 588 ARG cc_start: 0.7399 (tmm-80) cc_final: 0.6292 (mpt180) REVERT: A 797 ASP cc_start: 0.7220 (p0) cc_final: 0.6819 (p0) REVERT: A 901 ASN cc_start: 0.8382 (t0) cc_final: 0.8098 (t0) outliers start: 32 outliers final: 24 residues processed: 141 average time/residue: 0.1794 time to fit residues: 35.7681 Evaluate side-chains 134 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 108 time to evaluate : 0.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 344 HIS Chi-restraints excluded: chain A residue 381 ILE Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 775 ASP Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1108 MET Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 92 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 54 optimal weight: 9.9990 chunk 69 optimal weight: 8.9990 chunk 80 optimal weight: 1.9990 chunk 53 optimal weight: 40.0000 chunk 95 optimal weight: 0.0670 chunk 59 optimal weight: 0.2980 chunk 58 optimal weight: 5.9990 chunk 44 optimal weight: 5.9990 chunk 38 optimal weight: 3.9990 overall best weight: 1.6724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 562 GLN A 794 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7297 moved from start: 0.4791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 7674 Z= 0.308 Angle : 0.656 12.757 10512 Z= 0.331 Chirality : 0.043 0.164 1265 Planarity : 0.005 0.056 1295 Dihedral : 7.201 56.580 1341 Min Nonbonded Distance : 2.537 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 4.54 % Allowed : 23.97 % Favored : 71.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.58 (0.26), residues: 984 helix: 1.41 (0.20), residues: 600 sheet: -0.16 (0.78), residues: 48 loop : -1.45 (0.32), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 183 HIS 0.005 0.001 HIS A 164 PHE 0.030 0.002 PHE A1133 TYR 0.026 0.002 TYR A 190 ARG 0.009 0.001 ARG A 892 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 119 time to evaluate : 0.907 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7759 (t80) cc_final: 0.7456 (t80) REVERT: A 259 TYR cc_start: 0.6962 (OUTLIER) cc_final: 0.5499 (t80) REVERT: A 314 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.7637 (pt0) REVERT: A 349 MET cc_start: 0.7892 (mtt) cc_final: 0.7608 (mtt) REVERT: A 479 ILE cc_start: 0.9280 (mt) cc_final: 0.9015 (mt) REVERT: A 588 ARG cc_start: 0.7453 (tmm-80) cc_final: 0.6317 (mpt180) REVERT: A 797 ASP cc_start: 0.7351 (p0) cc_final: 0.6986 (p0) REVERT: A 901 ASN cc_start: 0.8413 (t0) cc_final: 0.8148 (t0) REVERT: A 949 ILE cc_start: 0.6528 (mm) cc_final: 0.6248 (mm) REVERT: A 1134 ILE cc_start: 0.7855 (OUTLIER) cc_final: 0.7541 (mt) outliers start: 32 outliers final: 22 residues processed: 145 average time/residue: 0.1760 time to fit residues: 36.4965 Evaluate side-chains 138 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 113 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 190 TYR Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 316 LEU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1083 THR Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 56 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 chunk 18 optimal weight: 5.9990 chunk 60 optimal weight: 0.9980 chunk 65 optimal weight: 5.9990 chunk 47 optimal weight: 0.5980 chunk 8 optimal weight: 2.9990 chunk 75 optimal weight: 0.9980 chunk 86 optimal weight: 0.9980 chunk 91 optimal weight: 0.9980 chunk 83 optimal weight: 0.8980 overall best weight: 0.8980 ------------------------------------------------------------------------------- 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: 0.7222 moved from start: 0.5035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 7674 Z= 0.212 Angle : 0.608 11.081 10512 Z= 0.306 Chirality : 0.041 0.195 1265 Planarity : 0.005 0.057 1295 Dihedral : 6.892 57.830 1341 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 3.83 % Allowed : 25.53 % Favored : 70.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.26), residues: 984 helix: 1.55 (0.20), residues: 600 sheet: -0.12 (0.79), residues: 48 loop : -1.43 (0.33), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 830 HIS 0.003 0.001 HIS A 164 PHE 0.025 0.001 PHE A1133 TYR 0.025 0.001 TYR A 190 ARG 0.013 0.001 ARG A 892 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 116 time to evaluate : 0.806 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7730 (t80) cc_final: 0.7464 (t80) REVERT: A 259 TYR cc_start: 0.6928 (OUTLIER) cc_final: 0.5372 (t80) REVERT: A 277 TYR cc_start: 0.8050 (m-80) cc_final: 0.7850 (m-80) REVERT: A 314 GLN cc_start: 0.8136 (OUTLIER) cc_final: 0.7521 (pt0) REVERT: A 349 MET cc_start: 0.7897 (mtt) cc_final: 0.7588 (mtp) REVERT: A 479 ILE cc_start: 0.9250 (mt) cc_final: 0.9019 (mt) REVERT: A 585 ASP cc_start: 0.7874 (t0) cc_final: 0.7417 (t0) REVERT: A 588 ARG cc_start: 0.7466 (tmm-80) cc_final: 0.6300 (mpt180) REVERT: A 797 ASP cc_start: 0.7343 (p0) cc_final: 0.6988 (p0) REVERT: A 901 ASN cc_start: 0.8427 (t0) cc_final: 0.8132 (t0) REVERT: A 978 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7660 (mp0) REVERT: A 1134 ILE cc_start: 0.7864 (OUTLIER) cc_final: 0.7569 (mt) outliers start: 27 outliers final: 19 residues processed: 139 average time/residue: 0.1736 time to fit residues: 34.1759 Evaluate side-chains 137 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 115 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 569 PHE Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 88 optimal weight: 0.9990 chunk 91 optimal weight: 0.9980 chunk 53 optimal weight: 30.0000 chunk 38 optimal weight: 3.9990 chunk 69 optimal weight: 8.9990 chunk 27 optimal weight: 10.0000 chunk 80 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 chunk 58 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 57 optimal weight: 2.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 322 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7290 moved from start: 0.5054 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 7674 Z= 0.298 Angle : 0.657 12.402 10512 Z= 0.329 Chirality : 0.042 0.184 1265 Planarity : 0.005 0.056 1295 Dihedral : 7.050 57.489 1340 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 4.40 % Allowed : 25.53 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.26), residues: 984 helix: 1.42 (0.20), residues: 600 sheet: -0.32 (0.80), residues: 48 loop : -1.38 (0.32), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 830 HIS 0.003 0.001 HIS A 164 PHE 0.028 0.002 PHE A1133 TYR 0.024 0.002 TYR A 190 ARG 0.012 0.001 ARG A 892 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 113 time to evaluate : 0.841 Fit side-chains revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7777 (t80) cc_final: 0.7515 (t80) REVERT: A 259 TYR cc_start: 0.6803 (OUTLIER) cc_final: 0.5271 (t80) REVERT: A 349 MET cc_start: 0.7898 (mtt) cc_final: 0.7576 (mtp) REVERT: A 394 HIS cc_start: 0.7932 (OUTLIER) cc_final: 0.7591 (t-90) REVERT: A 479 ILE cc_start: 0.9259 (mt) cc_final: 0.9013 (mt) REVERT: A 573 MET cc_start: 0.8178 (tmm) cc_final: 0.7688 (tmm) REVERT: A 585 ASP cc_start: 0.7889 (t0) cc_final: 0.7378 (t0) REVERT: A 588 ARG cc_start: 0.7466 (tmm-80) cc_final: 0.6325 (mpt180) REVERT: A 797 ASP cc_start: 0.7394 (p0) cc_final: 0.7031 (p0) REVERT: A 901 ASN cc_start: 0.8439 (t0) cc_final: 0.8176 (t0) REVERT: A 978 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7547 (mp0) REVERT: A 1134 ILE cc_start: 0.7887 (OUTLIER) cc_final: 0.7623 (mt) outliers start: 31 outliers final: 24 residues processed: 140 average time/residue: 0.1784 time to fit residues: 35.6511 Evaluate side-chains 138 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 111 time to evaluate : 0.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 157 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 358 MET Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 569 PHE Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 763 LEU Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1038 THR Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 44 optimal weight: 4.9990 chunk 65 optimal weight: 0.9980 chunk 98 optimal weight: 0.6980 chunk 90 optimal weight: 0.7980 chunk 78 optimal weight: 1.9990 chunk 8 optimal weight: 1.9990 chunk 60 optimal weight: 0.9980 chunk 48 optimal weight: 0.9980 chunk 62 optimal weight: 0.9980 chunk 83 optimal weight: 0.2980 chunk 24 optimal weight: 5.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- 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: 0.7219 moved from start: 0.5254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 7674 Z= 0.198 Angle : 0.617 11.516 10512 Z= 0.307 Chirality : 0.041 0.214 1265 Planarity : 0.005 0.057 1295 Dihedral : 6.817 59.424 1340 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.47 % Favored : 95.53 % Rotamer: Outliers : 4.11 % Allowed : 25.82 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.27), residues: 984 helix: 1.60 (0.20), residues: 600 sheet: -0.25 (0.81), residues: 48 loop : -1.47 (0.33), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 373 HIS 0.004 0.001 HIS A 164 PHE 0.023 0.001 PHE A1133 TYR 0.025 0.001 TYR A 190 ARG 0.013 0.001 ARG A 892 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1968 Ramachandran restraints generated. 984 Oldfield, 0 Emsley, 984 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 115 time to evaluate : 0.837 Fit side-chains revert: symmetry clash REVERT: A 79 TYR cc_start: 0.7718 (t80) cc_final: 0.7482 (t80) REVERT: A 259 TYR cc_start: 0.6699 (OUTLIER) cc_final: 0.5141 (t80) REVERT: A 314 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7740 (pt0) REVERT: A 349 MET cc_start: 0.7886 (mtt) cc_final: 0.7559 (mtp) REVERT: A 479 ILE cc_start: 0.9254 (mt) cc_final: 0.9031 (mt) REVERT: A 585 ASP cc_start: 0.7837 (t0) cc_final: 0.7370 (t0) REVERT: A 588 ARG cc_start: 0.7446 (tmm-80) cc_final: 0.6282 (mpt180) REVERT: A 797 ASP cc_start: 0.7348 (p0) cc_final: 0.7024 (p0) REVERT: A 901 ASN cc_start: 0.8445 (t0) cc_final: 0.8207 (t0) REVERT: A 978 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7537 (mp0) REVERT: A 1134 ILE cc_start: 0.7893 (OUTLIER) cc_final: 0.7648 (mt) outliers start: 29 outliers final: 24 residues processed: 137 average time/residue: 0.1731 time to fit residues: 33.7749 Evaluate side-chains 140 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 113 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 184 LYS Chi-restraints excluded: chain A residue 259 TYR Chi-restraints excluded: chain A residue 305 VAL Chi-restraints excluded: chain A residue 314 GLN Chi-restraints excluded: chain A residue 358 MET Chi-restraints excluded: chain A residue 382 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 436 LEU Chi-restraints excluded: chain A residue 455 VAL Chi-restraints excluded: chain A residue 482 ASN Chi-restraints excluded: chain A residue 486 THR Chi-restraints excluded: chain A residue 569 PHE Chi-restraints excluded: chain A residue 755 THR Chi-restraints excluded: chain A residue 763 LEU Chi-restraints excluded: chain A residue 771 THR Chi-restraints excluded: chain A residue 867 VAL Chi-restraints excluded: chain A residue 1038 THR Chi-restraints excluded: chain A residue 1108 MET Chi-restraints excluded: chain A residue 1117 VAL Chi-restraints excluded: chain A residue 1121 LEU Chi-restraints excluded: chain A residue 1131 PHE Chi-restraints excluded: chain A residue 1134 ILE Chi-restraints excluded: chain A residue 1142 LEU Chi-restraints excluded: chain A residue 1146 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 72 optimal weight: 0.7980 chunk 11 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 78 optimal weight: 0.8980 chunk 32 optimal weight: 0.6980 chunk 80 optimal weight: 0.5980 chunk 9 optimal weight: 0.7980 chunk 14 optimal weight: 0.8980 chunk 69 optimal weight: 6.9990 chunk 4 optimal weight: 0.6980 chunk 56 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4420 r_free = 0.4420 target = 0.224037 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.4081 r_free = 0.4081 target = 0.180859 restraints weight = 7396.489| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.179153 restraints weight = 8492.463| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4095 r_free = 0.4095 target = 0.184920 restraints weight = 6343.014| |-----------------------------------------------------------------------------| r_work (final): 0.4071 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 moved from start: 0.5428 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 7674 Z= 0.191 Angle : 0.607 11.119 10512 Z= 0.301 Chirality : 0.040 0.163 1265 Planarity : 0.005 0.059 1295 Dihedral : 6.652 59.150 1340 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 4.11 % Allowed : 25.96 % Favored : 69.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.27), residues: 984 helix: 1.69 (0.21), residues: 600 sheet: -0.24 (0.81), residues: 48 loop : -1.48 (0.32), residues: 336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 830 HIS 0.004 0.001 HIS A 164 PHE 0.025 0.001 PHE A 786 TYR 0.028 0.001 TYR A 190 ARG 0.013 0.001 ARG A 892 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1709.05 seconds wall clock time: 32 minutes 26.36 seconds (1946.36 seconds total)