Starting phenix.real_space_refine on Thu Oct 10 09:51:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8rox_19406/10_2024/8rox_19406.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= 0.019 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 S 22 5.16 5 Cl 2 4.86 5 C 4651 2.51 5 N 1244 2.21 5 O 1330 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 18 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5477/modules/chem_data/mon_lib" Total number of atoms: 7249 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 322, 2101 Classifications: {'peptide': 322} Incomplete info: {'truncation_to_alanine': 140} Link IDs: {'PTRANS': 15, 'TRANS': 306} Chain breaks: 10 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 548 Unresolved non-hydrogen angles: 689 Unresolved non-hydrogen dihedrals: 444 Unresolved non-hydrogen chiralities: 44 Planarities with less than four sites: {'GLN:plan1': 12, 'ASP:plan': 15, 'TYR:plan': 4, 'ASN:plan1': 6, 'TRP:plan': 2, 'HIS:plan': 4, 'PHE:plan': 1, 'GLU:plan': 14, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 324 Chain: "B" Number of atoms: 4783 Number of conformers: 1 Conformer: "" Number of residues, atoms: 760, 4783 Classifications: {'peptide': 760} Incomplete info: {'truncation_to_alanine': 348} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 736} Chain breaks: 9 Unresolved non-hydrogen bonds: 1212 Unresolved non-hydrogen angles: 1500 Unresolved non-hydrogen dihedrals: 939 Unresolved non-hydrogen chiralities: 108 Planarities with less than four sites: {'GLN:plan1': 19, 'HIS:plan': 4, 'TYR:plan': 1, 'ASN:plan1': 18, 'ASP:plan': 35, 'PHE:plan': 2, 'GLU:plan': 64, 'ARG:plan': 29} Unresolved non-hydrogen planarities: 672 Chain: "D" Number of atoms: 339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 339 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 4, 'TRANS': 47} Chain breaks: 1 Unresolved non-hydrogen bonds: 110 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 90 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 3, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 3, 'HIS:plan': 1, 'GLU:plan': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 68 Chain: "A" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 26 Unusual residues: {'A1H17': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.45, per 1000 atoms: 0.75 Number of scatterers: 7249 At special positions: 0 Unit cell: (90.522, 98.226, 105.288, 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) Cl 2 17.00 S 22 16.00 O 1330 8.00 N 1244 7.00 C 4651 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS B 18 " - pdb=" SG CYS B 313 " 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 Time building additional restraints: 2.08 Conformation dependent library (CDL) restraints added in 986.3 milliseconds 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2132 Finding SS restraints... Secondary structure from input PDB file: 17 helices and 20 sheets defined 14.0% alpha, 37.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.49 Creating SS restraints... Processing helix chain 'A' and resid 35 through 47 Processing helix chain 'A' and resid 209 through 214 Processing helix chain 'A' and resid 232 through 237 Processing helix chain 'A' and resid 450 through 461 Processing helix chain 'A' and resid 462 through 468 removed outlier: 3.974A pdb=" N HIS A 466 " --> pdb=" O THR A 463 " (cutoff:3.500A) Processing helix chain 'A' and resid 545 through 562 Processing helix chain 'B' and resid 250 through 255 removed outlier: 4.050A pdb=" N LYS B 254 " --> pdb=" O PRO B 250 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLN B 255 " --> pdb=" O PRO B 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 250 through 255' Processing helix chain 'B' and resid 381 through 384 Processing helix chain 'B' and resid 755 through 760 Processing helix chain 'B' and resid 987 through 990 Processing helix chain 'B' and resid 1044 through 1062 Processing helix chain 'B' and resid 1064 through 1068 removed outlier: 3.946A pdb=" N ILE B1068 " --> pdb=" O VAL B1065 " (cutoff:3.500A) Processing helix chain 'B' and resid 1069 through 1075 Processing helix chain 'B' and resid 1091 through 1100 removed outlier: 3.910A pdb=" N LEU B1098 " --> pdb=" O ILE B1094 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASP B1099 " --> pdb=" O GLU B1095 " (cutoff:3.500A) Processing helix chain 'B' and resid 1101 through 1110 Processing helix chain 'B' and resid 1127 through 1137 Processing helix chain 'D' and resid 53 through 67 Processing sheet with id=AA1, first strand: chain 'A' and resid 79 through 83 removed outlier: 7.333A pdb=" N LEU A 91 " --> pdb=" O LEU A 81 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N PHE A 83 " --> pdb=" O TYR A 89 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N TYR A 89 " --> pdb=" O PHE A 83 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N LEU A 109 " --> pdb=" O GLN A 125 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN A 125 " --> pdb=" O LEU A 109 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N TRP A 111 " --> pdb=" O VAL A 123 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 420 through 423 removed outlier: 3.625A pdb=" N THR A 184 " --> pdb=" O LEU A 218 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL A 224 " --> pdb=" O ARG A 178 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG A 178 " --> pdb=" O VAL A 224 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ASP A 179 " --> pdb=" O ASN A 158 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN A 158 " --> pdb=" O ASP A 179 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 243 through 246 removed outlier: 3.647A pdb=" N LEU A 251 " --> pdb=" O LEU A 448 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU A 448 " --> pdb=" O LEU A 251 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 476 through 482 removed outlier: 6.698A pdb=" N LEU A 489 " --> pdb=" O LEU A 479 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL A 481 " --> pdb=" O GLN A 487 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N GLN A 487 " --> pdb=" O VAL A 481 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 1004 through 1009 removed outlier: 3.778A pdb=" N VAL B1006 " --> pdb=" O GLY B1031 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ILE B1037 " --> pdb=" O ALA B 9 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 17 through 21 removed outlier: 3.583A pdb=" N TYR B 42 " --> pdb=" O LEU B 31 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N LEU B 39 " --> pdb=" O GLU B 54 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N GLU B 54 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N ILE B 41 " --> pdb=" O VAL B 52 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N SER D 33 " --> pdb=" O VAL B 52 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 61 through 67 removed outlier: 3.637A pdb=" N ASN B 85 " --> pdb=" O THR B 81 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA B 104 " --> pdb=" O ILE B 88 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLU B 90 " --> pdb=" O THR B 102 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N THR B 102 " --> pdb=" O GLU B 90 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N LYS B 92 " --> pdb=" O ILE B 100 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ILE B 100 " --> pdb=" O LYS B 92 " (cutoff:3.500A) removed outlier: 9.240A pdb=" N GLN D 45 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N ARG B 103 " --> pdb=" O GLN D 45 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ILE D 47 " --> pdb=" O ARG B 103 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N HIS B 105 " --> pdb=" O ILE D 47 " (cutoff:3.500A) removed outlier: 8.722A pdb=" N THR D 49 " --> pdb=" O HIS B 105 " (cutoff:3.500A) removed outlier: 9.412A pdb=" N ASN B 107 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N LEU B 152 " --> pdb=" O VAL D 48 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N LYS B 153 " --> pdb=" O PRO B 144 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 164 through 169 removed outlier: 6.955A pdb=" N VAL B 181 " --> pdb=" O ILE B 165 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL B 167 " --> pdb=" O CYS B 179 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N CYS B 179 " --> pdb=" O VAL B 167 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N PHE B 169 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N THR B 177 " --> pdb=" O PHE B 169 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE B 178 " --> pdb=" O TYR B 193 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR B 193 " --> pdb=" O ILE B 178 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU B 201 " --> pdb=" O SER B 196 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 164 through 169 removed outlier: 6.955A pdb=" N VAL B 181 " --> pdb=" O ILE B 165 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL B 167 " --> pdb=" O CYS B 179 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N CYS B 179 " --> pdb=" O VAL B 167 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N PHE B 169 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N THR B 177 " --> pdb=" O PHE B 169 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE B 178 " --> pdb=" O TYR B 193 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR B 193 " --> pdb=" O ILE B 178 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 216 through 221 Processing sheet with id=AB2, first strand: chain 'B' and resid 258 through 263 removed outlier: 6.310A pdb=" N GLY B 274 " --> pdb=" O VAL B 259 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N HIS B 261 " --> pdb=" O LEU B 272 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N LEU B 272 " --> pdb=" O HIS B 261 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ARG B 263 " --> pdb=" O ARG B 270 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N ARG B 270 " --> pdb=" O ARG B 263 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ARG B 279 " --> pdb=" O ASP B 275 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LEU B 280 " --> pdb=" O LEU B 305 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 316 through 317 removed outlier: 3.681A pdb=" N VAL B 321 " --> pdb=" O LEU B 317 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN B 332 " --> pdb=" O VAL B 324 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N SER B 331 " --> pdb=" O THR B 352 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N THR B 352 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N LEU B 333 " --> pdb=" O MET B 350 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 361 through 365 removed outlier: 3.832A pdb=" N ASP B 361 " --> pdb=" O CYS B 378 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N VAL B 376 " --> pdb=" O CYS B 363 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 720 through 727 removed outlier: 6.227A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N TYR B 726 " --> pdb=" O CYS B 732 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N CYS B 732 " --> pdb=" O TYR B 726 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL B 742 " --> pdb=" O THR B 750 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR B 750 " --> pdb=" O VAL B 742 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 720 through 727 removed outlier: 6.227A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N TYR B 726 " --> pdb=" O CYS B 732 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N CYS B 732 " --> pdb=" O TYR B 726 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N HIS B 789 " --> pdb=" O GLN B 806 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN B 806 " --> pdb=" O HIS B 789 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU B 791 " --> pdb=" O ALA B 804 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA B 804 " --> pdb=" O LEU B 791 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N ILE B 793 " --> pdb=" O LEU B 802 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 811 through 819 removed outlier: 6.258A pdb=" N GLY B 832 " --> pdb=" O LEU B 814 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LEU B 816 " --> pdb=" O ILE B 830 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ILE B 830 " --> pdb=" O LEU B 816 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N SER B 818 " --> pdb=" O TYR B 828 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N TYR B 828 " --> pdb=" O SER B 818 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLN B 845 " --> pdb=" O MET B 835 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N GLN B 852 " --> pdb=" O THR B 860 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N THR B 860 " --> pdb=" O GLN B 852 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N SER B 854 " --> pdb=" O LEU B 858 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N LEU B 858 " --> pdb=" O SER B 854 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 874 through 876 Processing sheet with id=AB9, first strand: chain 'B' and resid 911 through 917 Processing sheet with id=AC1, first strand: chain 'B' and resid 956 through 961 removed outlier: 3.529A pdb=" N ALA B 956 " --> pdb=" O ALA B 968 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASN B 964 " --> pdb=" O LEU B 960 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N GLN B 978 " --> pdb=" O GLU B 994 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N GLU B 994 " --> pdb=" O GLN B 978 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 1076 through 1077 330 hydrogen bonds defined for protein. 882 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: 3.13 Time building geometry restraints manager: 2.35 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 1991 1.33 - 1.45: 1462 1.45 - 1.57: 3922 1.57 - 1.69: 2 1.69 - 1.81: 25 Bond restraints: 7402 Sorted by residual: bond pdb=" C3 A1H17 A 701 " pdb=" S A1H17 A 701 " ideal model delta sigma weight residual 1.750 1.644 0.106 2.00e-02 2.50e+03 2.81e+01 bond pdb=" N VAL A 123 " pdb=" CA VAL A 123 " ideal model delta sigma weight residual 1.456 1.494 -0.038 9.50e-03 1.11e+04 1.60e+01 bond pdb=" N VAL B 957 " pdb=" CA VAL B 957 " ideal model delta sigma weight residual 1.456 1.494 -0.039 1.11e-02 8.12e+03 1.22e+01 bond pdb=" N VAL B 322 " pdb=" CA VAL B 322 " ideal model delta sigma weight residual 1.456 1.496 -0.039 1.14e-02 7.69e+03 1.17e+01 bond pdb=" N VAL B 212 " pdb=" CA VAL B 212 " ideal model delta sigma weight residual 1.457 1.494 -0.037 1.11e-02 8.12e+03 1.10e+01 ... (remaining 7397 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.97: 9472 1.97 - 3.94: 705 3.94 - 5.91: 32 5.91 - 7.89: 3 7.89 - 9.86: 4 Bond angle restraints: 10216 Sorted by residual: angle pdb=" N SER B 955 " pdb=" CA SER B 955 " pdb=" C SER B 955 " ideal model delta sigma weight residual 113.97 108.48 5.49 1.28e+00 6.10e-01 1.84e+01 angle pdb=" C ASN B 885 " pdb=" CA ASN B 885 " pdb=" CB ASN B 885 " ideal model delta sigma weight residual 116.54 111.96 4.58 1.15e+00 7.56e-01 1.59e+01 angle pdb=" N LEU B 717 " pdb=" CA LEU B 717 " pdb=" C LEU B 717 " ideal model delta sigma weight residual 114.31 109.18 5.13 1.29e+00 6.01e-01 1.58e+01 angle pdb=" CA VAL A 126 " pdb=" C VAL A 126 " pdb=" O VAL A 126 " ideal model delta sigma weight residual 121.63 117.75 3.88 9.90e-01 1.02e+00 1.54e+01 angle pdb=" N VAL A 123 " pdb=" CA VAL A 123 " pdb=" C VAL A 123 " ideal model delta sigma weight residual 113.53 109.84 3.69 9.80e-01 1.04e+00 1.42e+01 ... (remaining 10211 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.78: 3856 15.78 - 31.56: 237 31.56 - 47.33: 59 47.33 - 63.11: 21 63.11 - 78.89: 2 Dihedral angle restraints: 4175 sinusoidal: 890 harmonic: 3285 Sorted by residual: dihedral pdb=" CB CYS B 18 " pdb=" SG CYS B 18 " pdb=" SG CYS B 313 " pdb=" CB CYS B 313 " ideal model delta sinusoidal sigma weight residual 93.00 157.91 -64.91 1 1.00e+01 1.00e-02 5.53e+01 dihedral pdb=" CA THR A 447 " pdb=" C THR A 447 " pdb=" N LEU A 448 " pdb=" CA LEU A 448 " ideal model delta harmonic sigma weight residual 180.00 161.76 18.24 0 5.00e+00 4.00e-02 1.33e+01 dihedral pdb=" CA LEU A 53 " pdb=" C LEU A 53 " pdb=" N PHE A 54 " pdb=" CA PHE A 54 " ideal model delta harmonic sigma weight residual 180.00 163.42 16.58 0 5.00e+00 4.00e-02 1.10e+01 ... (remaining 4172 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 814 0.054 - 0.107: 282 0.107 - 0.161: 122 0.161 - 0.215: 49 0.215 - 0.268: 1 Chirality restraints: 1268 Sorted by residual: chirality pdb=" CA ILE B 848 " pdb=" N ILE B 848 " pdb=" C ILE B 848 " pdb=" CB ILE B 848 " both_signs ideal model delta sigma weight residual False 2.43 2.70 -0.27 2.00e-01 2.50e+01 1.80e+00 chirality pdb=" CA ILE B 41 " pdb=" N ILE B 41 " pdb=" C ILE B 41 " pdb=" CB ILE B 41 " both_signs ideal model delta sigma weight residual False 2.43 2.64 -0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA VAL B 850 " pdb=" N VAL B 850 " pdb=" C VAL B 850 " pdb=" CB VAL B 850 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 1265 not shown) Planarity restraints: 1319 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 134 " -0.434 9.50e-02 1.11e+02 1.95e-01 2.33e+01 pdb=" NE ARG B 134 " 0.028 2.00e-02 2.50e+03 pdb=" CZ ARG B 134 " -0.001 2.00e-02 2.50e+03 pdb=" NH1 ARG B 134 " 0.006 2.00e-02 2.50e+03 pdb=" NH2 ARG B 134 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU B 117 " -0.010 2.00e-02 2.50e+03 2.06e-02 4.23e+00 pdb=" C GLU B 117 " 0.036 2.00e-02 2.50e+03 pdb=" O GLU B 117 " -0.013 2.00e-02 2.50e+03 pdb=" N THR B 118 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY B 132 " -0.009 2.00e-02 2.50e+03 1.86e-02 3.45e+00 pdb=" C GLY B 132 " 0.032 2.00e-02 2.50e+03 pdb=" O GLY B 132 " -0.012 2.00e-02 2.50e+03 pdb=" N LEU B 133 " -0.011 2.00e-02 2.50e+03 ... (remaining 1316 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.83: 2481 2.83 - 3.35: 6380 3.35 - 3.87: 11245 3.87 - 4.38: 11631 4.38 - 4.90: 20853 Nonbonded interactions: 52590 Sorted by model distance: nonbonded pdb=" O SER A 96 " pdb=" N TYR A 107 " model vdw 2.316 3.120 nonbonded pdb=" OG1 THR A 247 " pdb=" O SER A 250 " model vdw 2.403 3.040 nonbonded pdb=" N LEU A 109 " pdb=" O VAL A 126 " model vdw 2.410 3.120 nonbonded pdb=" OG SER A 250 " pdb=" O LEU A 448 " model vdw 2.414 3.040 nonbonded pdb=" N SER B 955 " pdb=" O ALA B 968 " model vdw 2.443 3.120 ... (remaining 52585 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: 2.940 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.380 Check model and map are aligned: 0.050 Set scattering table: 0.080 Process input model: 21.800 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.040 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:3.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 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 0.106 7402 Z= 0.576 Angle : 1.015 9.856 10216 Z= 0.716 Chirality : 0.070 0.268 1268 Planarity : 0.006 0.195 1319 Dihedral : 12.768 78.888 2040 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 2.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 1.59 % Allowed : 20.28 % Favored : 78.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -1.84 (0.25), residues: 1088 helix: 0.06 (0.44), residues: 142 sheet: -1.26 (0.24), residues: 449 loop : -1.44 (0.26), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 464 HIS 0.005 0.001 HIS A 259 PHE 0.021 0.002 PHE D 19 TYR 0.024 0.001 TYR B 913 ARG 0.006 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 127 time to evaluate : 0.809 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 112 TRP cc_start: 0.7598 (m100) cc_final: 0.7303 (m100) REVERT: A 114 PHE cc_start: 0.8289 (t80) cc_final: 0.8076 (t80) REVERT: B 990 GLN cc_start: 0.9265 (mt0) cc_final: 0.9057 (mp10) outliers start: 8 outliers final: 1 residues processed: 133 average time/residue: 0.1603 time to fit residues: 30.5788 Evaluate side-chains 103 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 102 time to evaluate : 0.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 164 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 95 optimal weight: 9.9990 chunk 85 optimal weight: 7.9990 chunk 47 optimal weight: 4.9990 chunk 29 optimal weight: 0.9990 chunk 57 optimal weight: 9.9990 chunk 45 optimal weight: 1.9990 chunk 88 optimal weight: 0.6980 chunk 34 optimal weight: 0.2980 chunk 53 optimal weight: 4.9990 chunk 65 optimal weight: 0.6980 chunk 102 optimal weight: 1.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- 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: 0.7597 moved from start: 0.1724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 7402 Z= 0.147 Angle : 0.520 8.110 10216 Z= 0.273 Chirality : 0.044 0.139 1268 Planarity : 0.003 0.028 1319 Dihedral : 5.537 53.695 1172 Min Nonbonded Distance : 2.588 Molprobity Statistics. All-atom Clashscore : 2.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 3.38 % Allowed : 21.27 % Favored : 75.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -1.14 (0.25), residues: 1088 helix: 1.28 (0.46), residues: 143 sheet: -0.91 (0.24), residues: 463 loop : -1.09 (0.26), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 112 HIS 0.004 0.001 HIS A 514 PHE 0.018 0.001 PHE B 323 TYR 0.020 0.001 TYR A 226 ARG 0.002 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 110 time to evaluate : 0.855 Fit side-chains revert: symmetry clash REVERT: A 473 ASP cc_start: 0.7990 (p0) cc_final: 0.7645 (p0) REVERT: A 548 TRP cc_start: 0.8163 (m100) cc_final: 0.7064 (m100) REVERT: B 326 SER cc_start: 0.8882 (t) cc_final: 0.8121 (p) REVERT: B 732 CYS cc_start: 0.8663 (m) cc_final: 0.8388 (t) REVERT: B 733 PHE cc_start: 0.8839 (m-80) cc_final: 0.8458 (m-80) REVERT: B 990 GLN cc_start: 0.9259 (mt0) cc_final: 0.9053 (mp10) outliers start: 17 outliers final: 11 residues processed: 121 average time/residue: 0.1179 time to fit residues: 22.4886 Evaluate side-chains 110 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 99 time to evaluate : 0.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 866 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 57 optimal weight: 10.0000 chunk 31 optimal weight: 0.9980 chunk 85 optimal weight: 6.9990 chunk 69 optimal weight: 10.0000 chunk 28 optimal weight: 30.0000 chunk 102 optimal weight: 0.9980 chunk 111 optimal weight: 10.0000 chunk 91 optimal weight: 7.9990 chunk 101 optimal weight: 7.9990 chunk 35 optimal weight: 4.9990 chunk 82 optimal weight: 0.0770 overall best weight: 2.8142 ------------------------------------------------------------------------------- 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: 0.7735 moved from start: 0.2560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 7402 Z= 0.268 Angle : 0.535 8.350 10216 Z= 0.284 Chirality : 0.044 0.130 1268 Planarity : 0.003 0.032 1319 Dihedral : 5.638 52.472 1172 Min Nonbonded Distance : 2.590 Molprobity Statistics. All-atom Clashscore : 3.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 6.76 % Allowed : 19.48 % Favored : 73.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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 (0.26), residues: 1088 helix: 1.94 (0.47), residues: 135 sheet: -0.84 (0.24), residues: 464 loop : -0.84 (0.27), residues: 489 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 562 HIS 0.005 0.001 HIS A 514 PHE 0.015 0.002 PHE B1097 TYR 0.014 0.002 TYR B 913 ARG 0.004 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 97 time to evaluate : 0.802 Fit side-chains revert: symmetry clash REVERT: A 473 ASP cc_start: 0.8371 (p0) cc_final: 0.7977 (p0) REVERT: A 548 TRP cc_start: 0.8196 (m100) cc_final: 0.7179 (m100) REVERT: B 170 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8486 (mt) REVERT: B 727 GLN cc_start: 0.8845 (tt0) cc_final: 0.8533 (tt0) REVERT: B 733 PHE cc_start: 0.8944 (m-80) cc_final: 0.8705 (m-80) REVERT: B 990 GLN cc_start: 0.9252 (mt0) cc_final: 0.9027 (mp10) REVERT: B 1093 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8660 (tt) REVERT: B 1096 SER cc_start: 0.9432 (m) cc_final: 0.9205 (p) outliers start: 34 outliers final: 24 residues processed: 122 average time/residue: 0.1174 time to fit residues: 22.6258 Evaluate side-chains 118 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 92 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 533 VAL Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 966 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1082 THR Chi-restraints excluded: chain B residue 1093 LEU Chi-restraints excluded: chain D residue 55 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 10.0000 chunk 77 optimal weight: 1.9990 chunk 53 optimal weight: 8.9990 chunk 11 optimal weight: 0.0270 chunk 49 optimal weight: 2.9990 chunk 69 optimal weight: 6.9990 chunk 103 optimal weight: 7.9990 chunk 109 optimal weight: 4.9990 chunk 97 optimal weight: 7.9990 chunk 29 optimal weight: 4.9990 chunk 90 optimal weight: 7.9990 overall best weight: 3.0046 ------------------------------------------------------------------------------- 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: 0.7767 moved from start: 0.3094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 7402 Z= 0.276 Angle : 0.532 9.397 10216 Z= 0.280 Chirality : 0.044 0.131 1268 Planarity : 0.003 0.058 1319 Dihedral : 5.545 49.365 1172 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 5.57 % Allowed : 21.67 % Favored : 72.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.26), residues: 1088 helix: 2.10 (0.47), residues: 135 sheet: -0.66 (0.25), residues: 452 loop : -0.90 (0.26), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 464 HIS 0.007 0.001 HIS A 514 PHE 0.020 0.002 PHE A 114 TYR 0.015 0.002 TYR A 226 ARG 0.003 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 95 time to evaluate : 0.879 Fit side-chains REVERT: A 473 ASP cc_start: 0.8413 (p0) cc_final: 0.8000 (p0) REVERT: A 548 TRP cc_start: 0.8175 (m100) cc_final: 0.7173 (m100) REVERT: B 183 GLN cc_start: 0.7782 (pp30) cc_final: 0.7517 (pm20) REVERT: B 732 CYS cc_start: 0.8957 (m) cc_final: 0.8419 (t) REVERT: B 990 GLN cc_start: 0.9233 (mt0) cc_final: 0.9016 (mp10) outliers start: 28 outliers final: 24 residues processed: 119 average time/residue: 0.1198 time to fit residues: 22.5540 Evaluate side-chains 113 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 89 time to evaluate : 0.770 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1082 THR Chi-restraints excluded: chain D residue 55 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 62 optimal weight: 3.9990 chunk 1 optimal weight: 9.9990 chunk 81 optimal weight: 6.9990 chunk 45 optimal weight: 1.9990 chunk 93 optimal weight: 0.9980 chunk 75 optimal weight: 3.9990 chunk 0 optimal weight: 0.9980 chunk 55 optimal weight: 3.9990 chunk 98 optimal weight: 2.9990 chunk 27 optimal weight: 5.9990 chunk 36 optimal weight: 3.9990 overall best weight: 2.1986 ------------------------------------------------------------------------------- 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: 0.7769 moved from start: 0.3406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 7402 Z= 0.215 Angle : 0.494 7.510 10216 Z= 0.259 Chirality : 0.044 0.132 1268 Planarity : 0.003 0.032 1319 Dihedral : 5.279 46.022 1172 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 3.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 6.76 % Allowed : 21.47 % Favored : 71.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -0.55 (0.26), residues: 1088 helix: 2.20 (0.48), residues: 135 sheet: -0.51 (0.26), residues: 437 loop : -0.84 (0.26), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 562 HIS 0.006 0.001 HIS A 514 PHE 0.015 0.001 PHE A 114 TYR 0.020 0.001 TYR A 226 ARG 0.002 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 94 time to evaluate : 0.866 Fit side-chains REVERT: A 226 TYR cc_start: 0.8697 (t80) cc_final: 0.8332 (t80) REVERT: A 473 ASP cc_start: 0.8469 (p0) cc_final: 0.7971 (p0) REVERT: A 548 TRP cc_start: 0.8152 (m100) cc_final: 0.7111 (m100) REVERT: B 207 TRP cc_start: 0.9027 (OUTLIER) cc_final: 0.8725 (p-90) REVERT: B 732 CYS cc_start: 0.8918 (m) cc_final: 0.8409 (t) REVERT: B 990 GLN cc_start: 0.9219 (mt0) cc_final: 0.9008 (mp10) outliers start: 34 outliers final: 27 residues processed: 120 average time/residue: 0.1197 time to fit residues: 22.9415 Evaluate side-chains 118 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 90 time to evaluate : 0.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 533 VAL Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1082 THR Chi-restraints excluded: chain D residue 55 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 98 optimal weight: 4.9990 chunk 21 optimal weight: 9.9990 chunk 64 optimal weight: 10.0000 chunk 26 optimal weight: 7.9990 chunk 109 optimal weight: 6.9990 chunk 90 optimal weight: 7.9990 chunk 50 optimal weight: 4.9990 chunk 9 optimal weight: 10.0000 chunk 36 optimal weight: 1.9990 chunk 57 optimal weight: 0.8980 chunk 105 optimal weight: 1.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- 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: 0.7794 moved from start: 0.3679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 7402 Z= 0.285 Angle : 0.521 6.794 10216 Z= 0.277 Chirality : 0.044 0.154 1268 Planarity : 0.003 0.053 1319 Dihedral : 5.437 46.431 1172 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 6.96 % Allowed : 21.87 % Favored : 71.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -0.63 (0.26), residues: 1088 helix: 2.18 (0.48), residues: 135 sheet: -0.55 (0.26), residues: 435 loop : -0.93 (0.26), residues: 518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 562 HIS 0.006 0.001 HIS A 514 PHE 0.014 0.001 PHE A 114 TYR 0.013 0.001 TYR A 226 ARG 0.003 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 90 time to evaluate : 0.829 Fit side-chains REVERT: A 231 PHE cc_start: 0.8004 (t80) cc_final: 0.7547 (t80) REVERT: A 473 ASP cc_start: 0.8449 (p0) cc_final: 0.7926 (p0) REVERT: A 548 TRP cc_start: 0.8152 (m100) cc_final: 0.7125 (m100) REVERT: A 558 MET cc_start: 0.9011 (OUTLIER) cc_final: 0.8769 (tpt) REVERT: B 207 TRP cc_start: 0.9078 (OUTLIER) cc_final: 0.8731 (p-90) REVERT: B 732 CYS cc_start: 0.8940 (m) cc_final: 0.8442 (t) REVERT: B 990 GLN cc_start: 0.9196 (mt0) cc_final: 0.8982 (mp10) outliers start: 35 outliers final: 31 residues processed: 115 average time/residue: 0.1171 time to fit residues: 21.5099 Evaluate side-chains 122 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 89 time to evaluate : 0.873 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain A residue 558 MET Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1061 VAL Chi-restraints excluded: chain B residue 1082 THR Chi-restraints excluded: chain D residue 55 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 12 optimal weight: 3.9990 chunk 62 optimal weight: 6.9990 chunk 79 optimal weight: 2.9990 chunk 61 optimal weight: 10.0000 chunk 92 optimal weight: 6.9990 chunk 108 optimal weight: 0.9990 chunk 68 optimal weight: 7.9990 chunk 66 optimal weight: 6.9990 chunk 50 optimal weight: 4.9990 chunk 67 optimal weight: 7.9990 chunk 43 optimal weight: 3.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- 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: 0.7812 moved from start: 0.3965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 7402 Z= 0.316 Angle : 0.540 6.812 10216 Z= 0.287 Chirality : 0.045 0.143 1268 Planarity : 0.003 0.030 1319 Dihedral : 5.571 47.167 1172 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 5.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 7.55 % Allowed : 22.27 % Favored : 70.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -0.71 (0.26), residues: 1088 helix: 2.13 (0.48), residues: 134 sheet: -0.53 (0.26), residues: 430 loop : -1.05 (0.25), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 562 HIS 0.007 0.001 HIS A 514 PHE 0.015 0.002 PHE A 114 TYR 0.031 0.002 TYR A 226 ARG 0.003 0.001 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 85 time to evaluate : 0.857 Fit side-chains REVERT: A 267 CYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8042 (p) REVERT: A 473 ASP cc_start: 0.8507 (p0) cc_final: 0.8005 (p0) REVERT: A 548 TRP cc_start: 0.8101 (m100) cc_final: 0.7182 (m100) REVERT: A 558 MET cc_start: 0.9019 (OUTLIER) cc_final: 0.8805 (tpt) REVERT: B 207 TRP cc_start: 0.9120 (OUTLIER) cc_final: 0.8788 (p-90) REVERT: B 732 CYS cc_start: 0.8935 (m) cc_final: 0.8443 (t) REVERT: B 990 GLN cc_start: 0.9198 (mt0) cc_final: 0.8985 (mp10) outliers start: 38 outliers final: 32 residues processed: 114 average time/residue: 0.1158 time to fit residues: 21.1509 Evaluate side-chains 117 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 82 time to evaluate : 0.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 267 CYS Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain A residue 558 MET Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 63 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1061 VAL Chi-restraints excluded: chain B residue 1082 THR Chi-restraints excluded: chain D residue 55 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 65 optimal weight: 10.0000 chunk 32 optimal weight: 0.9980 chunk 21 optimal weight: 10.0000 chunk 69 optimal weight: 3.9990 chunk 74 optimal weight: 0.6980 chunk 53 optimal weight: 6.9990 chunk 10 optimal weight: 0.9990 chunk 85 optimal weight: 3.9990 chunk 99 optimal weight: 2.9990 chunk 104 optimal weight: 3.9990 chunk 95 optimal weight: 0.9980 overall best weight: 1.3384 ------------------------------------------------------------------------------- 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: 0.7776 moved from start: 0.4011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 7402 Z= 0.152 Angle : 0.486 7.434 10216 Z= 0.249 Chirality : 0.044 0.137 1268 Planarity : 0.003 0.048 1319 Dihedral : 5.084 41.859 1172 Min Nonbonded Distance : 2.606 Molprobity Statistics. All-atom Clashscore : 3.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 5.57 % Allowed : 24.65 % Favored : 69.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -0.61 (0.26), residues: 1088 helix: 2.12 (0.48), residues: 135 sheet: -0.45 (0.26), residues: 430 loop : -0.99 (0.25), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 562 HIS 0.004 0.001 HIS A 514 PHE 0.015 0.001 PHE A 114 TYR 0.011 0.001 TYR B 5 ARG 0.002 0.000 ARG B 739 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 94 time to evaluate : 0.946 Fit side-chains REVERT: A 142 VAL cc_start: 0.9601 (t) cc_final: 0.9400 (p) REVERT: A 231 PHE cc_start: 0.7995 (t80) cc_final: 0.7489 (t80) REVERT: A 267 CYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7978 (p) REVERT: A 473 ASP cc_start: 0.8576 (p0) cc_final: 0.8083 (p0) REVERT: A 548 TRP cc_start: 0.8090 (m100) cc_final: 0.7166 (m100) REVERT: B 207 TRP cc_start: 0.9116 (OUTLIER) cc_final: 0.8798 (p-90) REVERT: B 732 CYS cc_start: 0.8854 (m) cc_final: 0.8386 (t) REVERT: B 990 GLN cc_start: 0.9194 (mt0) cc_final: 0.8987 (mp10) outliers start: 28 outliers final: 23 residues processed: 115 average time/residue: 0.1152 time to fit residues: 21.1702 Evaluate side-chains 116 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 91 time to evaluate : 0.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 267 CYS Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 190 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 7.9990 chunk 104 optimal weight: 1.9990 chunk 61 optimal weight: 9.9990 chunk 44 optimal weight: 0.0020 chunk 79 optimal weight: 3.9990 chunk 31 optimal weight: 9.9990 chunk 91 optimal weight: 4.9990 chunk 95 optimal weight: 0.0000 chunk 66 optimal weight: 0.0030 chunk 107 optimal weight: 6.9990 chunk 65 optimal weight: 6.9990 overall best weight: 1.2006 ------------------------------------------------------------------------------- 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: 0.7766 moved from start: 0.4120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 7402 Z= 0.146 Angle : 0.479 7.786 10216 Z= 0.246 Chirality : 0.044 0.132 1268 Planarity : 0.003 0.030 1319 Dihedral : 4.799 38.068 1172 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 3.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 5.77 % Allowed : 24.65 % Favored : 69.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: -0.52 (0.26), residues: 1088 helix: 2.16 (0.48), residues: 136 sheet: -0.36 (0.26), residues: 433 loop : -0.95 (0.26), residues: 519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 521 HIS 0.004 0.001 HIS A 514 PHE 0.016 0.001 PHE A 114 TYR 0.020 0.001 TYR A 226 ARG 0.002 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 92 time to evaluate : 0.803 Fit side-chains REVERT: A 142 VAL cc_start: 0.9586 (t) cc_final: 0.9367 (p) REVERT: A 231 PHE cc_start: 0.7984 (t80) cc_final: 0.7477 (t80) REVERT: A 267 CYS cc_start: 0.8179 (OUTLIER) cc_final: 0.7932 (p) REVERT: A 473 ASP cc_start: 0.8585 (p0) cc_final: 0.8119 (p0) REVERT: A 548 TRP cc_start: 0.8081 (m100) cc_final: 0.7230 (m100) REVERT: B 207 TRP cc_start: 0.9135 (OUTLIER) cc_final: 0.8821 (p-90) REVERT: B 732 CYS cc_start: 0.8807 (m) cc_final: 0.8366 (t) REVERT: B 990 GLN cc_start: 0.9185 (mt0) cc_final: 0.8973 (mp10) outliers start: 29 outliers final: 23 residues processed: 116 average time/residue: 0.1144 time to fit residues: 21.2677 Evaluate side-chains 114 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 89 time to evaluate : 0.869 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 267 CYS Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1061 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 50 optimal weight: 3.9990 chunk 74 optimal weight: 0.8980 chunk 112 optimal weight: 2.9990 chunk 103 optimal weight: 9.9990 chunk 89 optimal weight: 0.9990 chunk 9 optimal weight: 9.9990 chunk 69 optimal weight: 0.9980 chunk 54 optimal weight: 8.9990 chunk 71 optimal weight: 1.9990 chunk 95 optimal weight: 9.9990 chunk 27 optimal weight: 6.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- 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: 0.7774 moved from start: 0.4192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 7402 Z= 0.170 Angle : 0.490 9.993 10216 Z= 0.250 Chirality : 0.044 0.137 1268 Planarity : 0.003 0.041 1319 Dihedral : 4.748 37.312 1172 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 5.37 % Allowed : 25.45 % Favored : 69.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % 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: 1088 helix: 2.25 (0.48), residues: 135 sheet: -0.32 (0.26), residues: 430 loop : -0.95 (0.25), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 562 HIS 0.005 0.001 HIS A 219 PHE 0.015 0.001 PHE A 114 TYR 0.018 0.001 TYR A 226 ARG 0.002 0.000 ARG B 134 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2176 Ramachandran restraints generated. 1088 Oldfield, 0 Emsley, 1088 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 88 time to evaluate : 0.856 Fit side-chains REVERT: A 142 VAL cc_start: 0.9571 (t) cc_final: 0.9349 (p) REVERT: A 231 PHE cc_start: 0.7974 (t80) cc_final: 0.7460 (t80) REVERT: A 267 CYS cc_start: 0.7958 (OUTLIER) cc_final: 0.7714 (p) REVERT: A 473 ASP cc_start: 0.8596 (p0) cc_final: 0.8144 (p0) REVERT: A 548 TRP cc_start: 0.8063 (m100) cc_final: 0.7207 (m100) REVERT: B 207 TRP cc_start: 0.9126 (OUTLIER) cc_final: 0.8805 (p-90) REVERT: B 732 CYS cc_start: 0.8812 (m) cc_final: 0.8372 (t) REVERT: B 990 GLN cc_start: 0.9186 (mt0) cc_final: 0.8973 (mp10) outliers start: 27 outliers final: 24 residues processed: 109 average time/residue: 0.1160 time to fit residues: 20.2271 Evaluate side-chains 114 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 88 time to evaluate : 0.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 267 CYS Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 458 ILE Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 547 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 52 VAL Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 164 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 207 TRP Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 332 GLN Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 866 VAL Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 932 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain B residue 1061 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 82 optimal weight: 20.0000 chunk 13 optimal weight: 0.0020 chunk 24 optimal weight: 6.9990 chunk 89 optimal weight: 0.6980 chunk 37 optimal weight: 0.9980 chunk 92 optimal weight: 0.4980 chunk 11 optimal weight: 0.0970 chunk 16 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 5 optimal weight: 8.9990 chunk 64 optimal weight: 9.9990 overall best weight: 0.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.097245 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.082250 restraints weight = 26357.428| |-----------------------------------------------------------------------------| r_work (start): 0.3358 rms_B_bonded: 4.58 r_work: 0.3253 rms_B_bonded: 4.95 restraints_weight: 0.5000 r_work (final): 0.3253 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.4288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 7402 Z= 0.110 Angle : 0.479 9.529 10216 Z= 0.239 Chirality : 0.044 0.132 1268 Planarity : 0.003 0.030 1319 Dihedral : 4.336 32.016 1172 Min Nonbonded Distance : 2.603 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 3.78 % Allowed : 27.04 % Favored : 69.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.26), residues: 1088 helix: 2.23 (0.47), residues: 135 sheet: -0.11 (0.26), residues: 424 loop : -0.91 (0.26), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B1073 HIS 0.003 0.001 HIS A 514 PHE 0.016 0.001 PHE A 114 TYR 0.021 0.001 TYR A 226 ARG 0.002 0.000 ARG B 134 Origin is already at (0, 0, 0), no shifts will be applied Model does not fit in PDB format. =============================================================================== Job complete usr+sys time: 1650.71 seconds wall clock time: 30 minutes 25.78 seconds (1825.78 seconds total)