Starting phenix.real_space_refine on Fri Jul 25 04:47:00 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.cif Found real_map, /net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.map" model { file = "/net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7fjm_31623/07_2025/7fjm_31623.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= 0.008 sd= 0.084 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 44 5.16 5 C 4566 2.51 5 N 1206 2.21 5 O 1270 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 12 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 7086 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 7086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 973, 7086 Classifications: {'peptide': 973} Incomplete info: {'truncation_to_alanine': 104} Link IDs: {'PTRANS': 67, 'TRANS': 905} Chain breaks: 8 Unresolved chain link angles: 6 Unresolved non-hydrogen bonds: 414 Unresolved non-hydrogen angles: 519 Unresolved non-hydrogen dihedrals: 359 Unresolved non-hydrogen chiralities: 22 Planarities with less than four sites: {'GLN:plan1': 11, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 2, 'TRP:plan': 4, 'ASP:plan': 3, 'PHE:plan': 4, 'GLU:plan': 13, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 250 Time building chain proxies: 4.61, per 1000 atoms: 0.65 Number of scatterers: 7086 At special positions: 0 Unit cell: (77.9509, 95.5173, 138.335, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 44 16.00 O 1270 8.00 N 1206 7.00 C 4566 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 298 " - pdb=" SG CYS A 317 " 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: 1.70 Conformation dependent library (CDL) restraints added in 986.4 milliseconds 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1816 Finding SS restraints... Secondary structure from input PDB file: 38 helices and 6 sheets defined 42.8% alpha, 8.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.84 Creating SS restraints... Processing helix chain 'A' and resid 67 through 71 Processing helix chain 'A' and resid 118 through 124 removed outlier: 4.039A pdb=" N GLN A 122 " --> pdb=" O GLU A 118 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER A 123 " --> pdb=" O PRO A 119 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLN A 124 " --> pdb=" O SER A 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 118 through 124' Processing helix chain 'A' and resid 193 through 200 removed outlier: 3.702A pdb=" N VAL A 197 " --> pdb=" O SER A 193 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N HIS A 198 " --> pdb=" O CYS A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 216 removed outlier: 3.786A pdb=" N MET A 210 " --> pdb=" O LEU A 206 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL A 211 " --> pdb=" O GLN A 207 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A 212 " --> pdb=" O ASP A 208 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS A 213 " --> pdb=" O GLN A 209 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ALA A 214 " --> pdb=" O MET A 210 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ILE A 215 " --> pdb=" O VAL A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 237 removed outlier: 3.666A pdb=" N VAL A 233 " --> pdb=" O PRO A 229 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASP A 234 " --> pdb=" O GLN A 230 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU A 237 " --> pdb=" O VAL A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 252 removed outlier: 3.679A pdb=" N ALA A 249 " --> pdb=" O ALA A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 266 removed outlier: 3.544A pdb=" N ILE A 263 " --> pdb=" O TYR A 259 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N PHE A 264 " --> pdb=" O ALA A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 269 through 289 removed outlier: 3.564A pdb=" N SER A 274 " --> pdb=" O SER A 270 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR A 278 " --> pdb=" O SER A 274 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN A 281 " --> pdb=" O LYS A 277 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLN A 283 " --> pdb=" O ARG A 279 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N MET A 288 " --> pdb=" O THR A 284 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N VAL A 289 " --> pdb=" O LEU A 285 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 312 removed outlier: 3.991A pdb=" N LEU A 312 " --> pdb=" O SER A 309 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 371 No H-bonds generated for 'chain 'A' and resid 369 through 371' Processing helix chain 'A' and resid 405 through 410 Processing helix chain 'A' and resid 426 through 447 removed outlier: 3.976A pdb=" N TYR A 442 " --> pdb=" O LEU A 438 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER A 443 " --> pdb=" O GLY A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 451 removed outlier: 3.612A pdb=" N ARG A 451 " --> pdb=" O TYR A 448 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 448 through 451' Processing helix chain 'A' and resid 456 through 466 Processing helix chain 'A' and resid 472 through 492 removed outlier: 3.873A pdb=" N THR A 481 " --> pdb=" O MET A 477 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ALA A 484 " --> pdb=" O CYS A 480 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG A 490 " --> pdb=" O SER A 486 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN A 491 " --> pdb=" O ARG A 487 " (cutoff:3.500A) Processing helix chain 'A' and resid 497 through 501 removed outlier: 3.714A pdb=" N ILE A 501 " --> pdb=" O PRO A 498 " (cutoff:3.500A) Processing helix chain 'A' and resid 656 through 662 removed outlier: 3.589A pdb=" N VAL A 660 " --> pdb=" O SER A 656 " (cutoff:3.500A) Processing helix chain 'A' and resid 672 through 682 removed outlier: 3.997A pdb=" N TYR A 680 " --> pdb=" O MET A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 732 through 741 Processing helix chain 'A' and resid 753 through 762 removed outlier: 3.752A pdb=" N THR A 759 " --> pdb=" O GLN A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 826 through 837 removed outlier: 3.801A pdb=" N GLY A 831 " --> pdb=" O GLY A 827 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE A 832 " --> pdb=" O PRO A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 838 through 840 No H-bonds generated for 'chain 'A' and resid 838 through 840' Processing helix chain 'A' and resid 841 through 846 removed outlier: 3.699A pdb=" N VAL A 846 " --> pdb=" O PRO A 842 " (cutoff:3.500A) Processing helix chain 'A' and resid 858 through 867 removed outlier: 3.562A pdb=" N LEU A 862 " --> pdb=" O GLN A 858 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N VAL A 863 " --> pdb=" O LYS A 859 " (cutoff:3.500A) Processing helix chain 'A' and resid 884 through 889 removed outlier: 3.572A pdb=" N ALA A 888 " --> pdb=" O GLY A 884 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 914 No H-bonds generated for 'chain 'A' and resid 912 through 914' Processing helix chain 'A' and resid 915 through 926 removed outlier: 3.657A pdb=" N ILE A 920 " --> pdb=" O VAL A 916 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N CYS A 925 " --> pdb=" O ARG A 921 " (cutoff:3.500A) Processing helix chain 'A' and resid 928 through 950 removed outlier: 3.518A pdb=" N PHE A 934 " --> pdb=" O SER A 930 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR A 936 " --> pdb=" O SER A 932 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU A 939 " --> pdb=" O LYS A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 959 through 977 removed outlier: 3.944A pdb=" N PHE A 963 " --> pdb=" O GLY A 959 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL A 974 " --> pdb=" O ILE A 970 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA A 975 " --> pdb=" O THR A 971 " (cutoff:3.500A) Processing helix chain 'A' and resid 978 through 981 removed outlier: 4.343A pdb=" N THR A 981 " --> pdb=" O MET A 978 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 978 through 981' Processing helix chain 'A' and resid 998 through 1024 removed outlier: 3.605A pdb=" N VAL A1015 " --> pdb=" O LEU A1011 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LEU A1022 " --> pdb=" O GLY A1018 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR A1023 " --> pdb=" O GLY A1019 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU A1024 " --> pdb=" O TYR A1020 " (cutoff:3.500A) Processing helix chain 'A' and resid 1044 through 1066 removed outlier: 3.665A pdb=" N THR A1048 " --> pdb=" O ASN A1044 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL A1049 " --> pdb=" O TYR A1045 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL A1050 " --> pdb=" O GLU A1046 " (cutoff:3.500A) Processing helix chain 'A' and resid 1074 through 1077 Processing helix chain 'A' and resid 1078 through 1098 removed outlier: 3.893A pdb=" N ALA A1084 " --> pdb=" O PRO A1080 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL A1096 " --> pdb=" O LEU A1092 " (cutoff:3.500A) Processing helix chain 'A' and resid 1104 through 1108 removed outlier: 3.695A pdb=" N ALA A1107 " --> pdb=" O GLY A1104 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU A1108 " --> pdb=" O PRO A1105 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1104 through 1108' Processing helix chain 'A' and resid 1116 through 1121 removed outlier: 3.581A pdb=" N LEU A1121 " --> pdb=" O LYS A1117 " (cutoff:3.500A) Processing helix chain 'A' and resid 1121 through 1139 removed outlier: 3.859A pdb=" N ASN A1127 " --> pdb=" O LEU A1123 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE A1132 " --> pdb=" O PHE A1128 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU A1134 " --> pdb=" O GLY A1130 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N VAL A1137 " --> pdb=" O MET A1133 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP A1139 " --> pdb=" O GLU A1135 " (cutoff:3.500A) Processing helix chain 'A' and resid 1157 through 1169 Processing sheet with id=AA1, first strand: chain 'A' and resid 317 through 318 removed outlier: 6.704A pdb=" N LEU A 392 " --> pdb=" O VAL A 334 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL A 334 " --> pdb=" O LEU A 392 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 351 through 354 Processing sheet with id=AA3, first strand: chain 'A' and resid 850 through 851 removed outlier: 8.381A pdb=" N PHE A 851 " --> pdb=" O ALA A 746 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N MET A 748 " --> pdb=" O PHE A 851 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N VAL A 510 " --> pdb=" O VAL A 747 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N VAL A 749 " --> pdb=" O VAL A 510 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N PHE A 512 " --> pdb=" O VAL A 749 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N VAL A 873 " --> pdb=" O VAL A 891 " (cutoff:3.500A) removed outlier: 8.399A pdb=" N ILE A 893 " --> pdb=" O VAL A 873 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N MET A 875 " --> pdb=" O ILE A 893 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 524 through 530 removed outlier: 3.514A pdb=" N ASP A 524 " --> pdb=" O ARG A 725 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N VAL A 723 " --> pdb=" O MET A 526 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N VAL A 528 " --> pdb=" O LEU A 721 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU A 721 " --> pdb=" O VAL A 528 " (cutoff:3.500A) removed outlier: 7.588A pdb=" N LEU A 719 " --> pdb=" O PRO A 530 " (cutoff:3.500A) removed outlier: 5.962A pdb=" N LEU A 718 " --> pdb=" O SER A 692 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N SER A 692 " --> pdb=" O LEU A 718 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLY A 720 " --> pdb=" O LEU A 690 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU A 690 " --> pdb=" O GLY A 720 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL A 640 " --> pdb=" O HIS A 626 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N HIS A 626 " --> pdb=" O VAL A 640 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N ALA A 642 " --> pdb=" O VAL A 624 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N VAL A 624 " --> pdb=" O ALA A 642 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 563 through 564 removed outlier: 3.982A pdb=" N LEU A 564 " --> pdb=" O THR A 567 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 792 through 793 removed outlier: 6.768A pdb=" N HIS A 772 " --> pdb=" O HIS A 822 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N ALA A 824 " --> pdb=" O HIS A 772 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ILE A 774 " --> pdb=" O ALA A 824 " (cutoff:3.500A) 245 hydrogen bonds defined for protein. 696 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: 2.04 Time building geometry restraints manager: 1.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.10 - 1.24: 1006 1.24 - 1.38: 1625 1.38 - 1.52: 3324 1.52 - 1.67: 1205 1.67 - 1.81: 65 Bond restraints: 7225 Sorted by residual: bond pdb=" CA ALA A 965 " pdb=" C ALA A 965 " ideal model delta sigma weight residual 1.524 1.331 0.193 1.27e-02 6.20e+03 2.31e+02 bond pdb=" CA ILE A 966 " pdb=" C ILE A 966 " ideal model delta sigma weight residual 1.524 1.385 0.139 1.18e-02 7.18e+03 1.39e+02 bond pdb=" C LEU A 961 " pdb=" O LEU A 961 " ideal model delta sigma weight residual 1.236 1.098 0.137 1.29e-02 6.01e+03 1.13e+02 bond pdb=" C SER A1052 " pdb=" O SER A1052 " ideal model delta sigma weight residual 1.236 1.357 -0.120 1.15e-02 7.56e+03 1.09e+02 bond pdb=" CA SER A 904 " pdb=" C SER A 904 " ideal model delta sigma weight residual 1.524 1.394 0.129 1.26e-02 6.30e+03 1.06e+02 ... (remaining 7220 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.88: 9661 4.88 - 9.76: 197 9.76 - 14.64: 15 14.64 - 19.53: 2 19.53 - 24.41: 1 Bond angle restraints: 9876 Sorted by residual: angle pdb=" C SER A 904 " pdb=" N PRO A 905 " pdb=" CA PRO A 905 " ideal model delta sigma weight residual 119.84 102.41 17.43 1.25e+00 6.40e-01 1.95e+02 angle pdb=" N SER A 904 " pdb=" CA SER A 904 " pdb=" C SER A 904 " ideal model delta sigma weight residual 109.81 85.40 24.41 2.21e+00 2.05e-01 1.22e+02 angle pdb=" N LEU A 432 " pdb=" CA LEU A 432 " pdb=" C LEU A 432 " ideal model delta sigma weight residual 111.28 101.41 9.87 1.09e+00 8.42e-01 8.20e+01 angle pdb=" N LEU A 64 " pdb=" CA LEU A 64 " pdb=" C LEU A 64 " ideal model delta sigma weight residual 113.16 102.25 10.91 1.24e+00 6.50e-01 7.74e+01 angle pdb=" N MET A 426 " pdb=" CA MET A 426 " pdb=" C MET A 426 " ideal model delta sigma weight residual 114.75 103.67 11.08 1.26e+00 6.30e-01 7.73e+01 ... (remaining 9871 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.61: 4000 15.61 - 31.22: 253 31.22 - 46.83: 69 46.83 - 62.44: 20 62.44 - 78.05: 2 Dihedral angle restraints: 4344 sinusoidal: 1538 harmonic: 2806 Sorted by residual: dihedral pdb=" C GLN A 944 " pdb=" N GLN A 944 " pdb=" CA GLN A 944 " pdb=" CB GLN A 944 " ideal model delta harmonic sigma weight residual -122.60 -143.40 20.80 0 2.50e+00 1.60e-01 6.92e+01 dihedral pdb=" N ILE A 946 " pdb=" C ILE A 946 " pdb=" CA ILE A 946 " pdb=" CB ILE A 946 " ideal model delta harmonic sigma weight residual 123.40 143.97 -20.57 0 2.50e+00 1.60e-01 6.77e+01 dihedral pdb=" N GLN A 944 " pdb=" C GLN A 944 " pdb=" CA GLN A 944 " pdb=" CB GLN A 944 " ideal model delta harmonic sigma weight residual 122.80 143.33 -20.53 0 2.50e+00 1.60e-01 6.75e+01 ... (remaining 4341 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.197: 1130 0.197 - 0.393: 61 0.393 - 0.590: 25 0.590 - 0.786: 3 0.786 - 0.983: 2 Chirality restraints: 1221 Sorted by residual: chirality pdb=" CA GLN A 944 " pdb=" N GLN A 944 " pdb=" C GLN A 944 " pdb=" CB GLN A 944 " both_signs ideal model delta sigma weight residual False 2.51 1.53 0.98 2.00e-01 2.50e+01 2.42e+01 chirality pdb=" CA ILE A 946 " pdb=" N ILE A 946 " pdb=" C ILE A 946 " pdb=" CB ILE A 946 " both_signs ideal model delta sigma weight residual False 2.43 1.61 0.83 2.00e-01 2.50e+01 1.71e+01 chirality pdb=" CA PHE A 906 " pdb=" N PHE A 906 " pdb=" C PHE A 906 " pdb=" CB PHE A 906 " both_signs ideal model delta sigma weight residual False 2.51 1.74 0.77 2.00e-01 2.50e+01 1.50e+01 ... (remaining 1218 not shown) Planarity restraints: 1253 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP A 967 " 0.039 2.00e-02 2.50e+03 7.51e-02 5.64e+01 pdb=" C ASP A 967 " -0.130 2.00e-02 2.50e+03 pdb=" O ASP A 967 " 0.047 2.00e-02 2.50e+03 pdb=" N LEU A 968 " 0.044 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE A 966 " 0.038 2.00e-02 2.50e+03 7.14e-02 5.10e+01 pdb=" C ILE A 966 " -0.124 2.00e-02 2.50e+03 pdb=" O ILE A 966 " 0.044 2.00e-02 2.50e+03 pdb=" N ASP A 967 " 0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL A 969 " 0.037 2.00e-02 2.50e+03 7.04e-02 4.95e+01 pdb=" C VAL A 969 " -0.122 2.00e-02 2.50e+03 pdb=" O VAL A 969 " 0.044 2.00e-02 2.50e+03 pdb=" N ILE A 970 " 0.040 2.00e-02 2.50e+03 ... (remaining 1250 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 716 2.73 - 3.28: 6698 3.28 - 3.82: 10860 3.82 - 4.36: 13093 4.36 - 4.90: 22003 Nonbonded interactions: 53370 Sorted by model distance: nonbonded pdb=" N VAL A 903 " pdb=" O VAL A 903 " model vdw 2.194 2.496 nonbonded pdb=" O SER A 904 " pdb=" CA PRO A 905 " model vdw 2.280 2.776 nonbonded pdb=" N SER A 908 " pdb=" O SER A 908 " model vdw 2.322 2.496 nonbonded pdb=" O ALA A 965 " pdb=" O ILE A 966 " model vdw 2.349 3.040 nonbonded pdb=" N SER A1055 " pdb=" OG SER A1055 " model vdw 2.369 2.496 ... (remaining 53365 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.000 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: 0.280 Check model and map are aligned: 0.060 Set scattering table: 0.060 Process input model: 20.020 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: 0.010 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: 24.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7368 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 0.193 7226 Z= 1.033 Angle : 1.571 24.407 9878 Z= 0.989 Chirality : 0.121 0.983 1221 Planarity : 0.012 0.142 1253 Dihedral : 11.982 78.054 2525 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.52 % Allowed : 9.21 % Favored : 90.26 % Rotamer: Outliers : 3.44 % Allowed : 9.63 % Favored : 86.93 % Cbeta Deviations : 1.76 % 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: -4.28 (0.23), residues: 955 helix: -2.66 (0.24), residues: 361 sheet: -2.09 (0.48), residues: 86 loop : -3.19 (0.23), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 258 HIS 0.014 0.001 HIS A 497 PHE 0.043 0.003 PHE A 945 TYR 0.040 0.003 TYR A 940 ARG 0.005 0.001 ARG A 980 Details of bonding type rmsd hydrogen bonds : bond 0.27499 ( 245) hydrogen bonds : angle 10.38618 ( 696) SS BOND : bond 0.00416 ( 1) SS BOND : angle 0.29265 ( 2) covalent geometry : bond 0.01444 ( 7225) covalent geometry : angle 1.57098 ( 9876) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 107 time to evaluate : 0.734 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 477 MET cc_start: 0.8172 (mmm) cc_final: 0.7958 (mmt) REVERT: A 937 MET cc_start: 0.8134 (mmt) cc_final: 0.7796 (mmt) outliers start: 25 outliers final: 12 residues processed: 127 average time/residue: 0.2350 time to fit residues: 38.2149 Evaluate side-chains 76 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 64 time to evaluate : 0.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 437 LEU Chi-restraints excluded: chain A residue 466 THR Chi-restraints excluded: chain A residue 792 LEU Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 969 VAL Chi-restraints excluded: chain A residue 1008 GLN Chi-restraints excluded: chain A residue 1011 LEU Chi-restraints excluded: chain A residue 1057 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 81 optimal weight: 0.7980 chunk 73 optimal weight: 0.9980 chunk 40 optimal weight: 0.0370 chunk 25 optimal weight: 5.9990 chunk 49 optimal weight: 10.0000 chunk 39 optimal weight: 1.9990 chunk 76 optimal weight: 0.5980 chunk 29 optimal weight: 0.8980 chunk 46 optimal weight: 7.9990 chunk 56 optimal weight: 0.9990 chunk 88 optimal weight: 0.6980 overall best weight: 0.6058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN A1078 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4253 r_free = 0.4253 target = 0.176109 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.121991 restraints weight = 10237.217| |-----------------------------------------------------------------------------| r_work (start): 0.3579 rms_B_bonded: 2.87 r_work: 0.3360 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.3360 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 7226 Z= 0.128 Angle : 0.706 11.251 9878 Z= 0.350 Chirality : 0.045 0.336 1221 Planarity : 0.007 0.079 1253 Dihedral : 8.154 78.190 1052 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.80 % Favored : 90.89 % Rotamer: Outliers : 3.58 % Allowed : 12.79 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.49 % 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: -3.65 (0.24), residues: 955 helix: -1.88 (0.24), residues: 375 sheet: -2.08 (0.46), residues: 96 loop : -2.98 (0.25), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 258 HIS 0.007 0.001 HIS A 497 PHE 0.015 0.001 PHE A1081 TYR 0.022 0.002 TYR A 240 ARG 0.004 0.001 ARG A 745 Details of bonding type rmsd hydrogen bonds : bond 0.04433 ( 245) hydrogen bonds : angle 5.32106 ( 696) SS BOND : bond 0.00263 ( 1) SS BOND : angle 1.06875 ( 2) covalent geometry : bond 0.00282 ( 7225) covalent geometry : angle 0.70617 ( 9876) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 67 time to evaluate : 0.812 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 237 LEU cc_start: 0.6571 (OUTLIER) cc_final: 0.6227 (tp) REVERT: A 654 LYS cc_start: 0.7396 (mptt) cc_final: 0.7165 (mptt) REVERT: A 686 ARG cc_start: 0.8460 (mmm160) cc_final: 0.8107 (mmm160) REVERT: A 940 TYR cc_start: 0.8632 (OUTLIER) cc_final: 0.6400 (p90) REVERT: A 1022 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8545 (tt) outliers start: 26 outliers final: 12 residues processed: 90 average time/residue: 0.1929 time to fit residues: 23.8706 Evaluate side-chains 69 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 54 time to evaluate : 0.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 444 ILE Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 999 VAL Chi-restraints excluded: chain A residue 1011 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 78 optimal weight: 0.9990 chunk 1 optimal weight: 7.9990 chunk 58 optimal weight: 0.7980 chunk 7 optimal weight: 0.0870 chunk 26 optimal weight: 6.9990 chunk 95 optimal weight: 0.7980 chunk 2 optimal weight: 30.0000 chunk 36 optimal weight: 2.9990 chunk 42 optimal weight: 40.0000 chunk 68 optimal weight: 2.9990 chunk 75 optimal weight: 0.9980 overall best weight: 0.7360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 485 GLN ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS A1008 GLN A1127 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4190 r_free = 0.4190 target = 0.175343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 94)----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.127922 restraints weight = 10072.521| |-----------------------------------------------------------------------------| r_work (start): 0.3611 rms_B_bonded: 1.72 r_work: 0.3396 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3280 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.3280 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8025 moved from start: 0.2721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7226 Z= 0.124 Angle : 0.660 10.009 9878 Z= 0.324 Chirality : 0.044 0.176 1221 Planarity : 0.006 0.081 1253 Dihedral : 7.127 80.225 1042 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.48 % Favored : 91.20 % Rotamer: Outliers : 4.40 % Allowed : 13.48 % Favored : 82.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.49 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.96 (0.25), residues: 955 helix: -1.10 (0.26), residues: 381 sheet: -1.37 (0.49), residues: 86 loop : -2.87 (0.26), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 306 HIS 0.009 0.001 HIS A 777 PHE 0.016 0.001 PHE A1081 TYR 0.014 0.002 TYR A1076 ARG 0.003 0.000 ARG A 921 Details of bonding type rmsd hydrogen bonds : bond 0.03968 ( 245) hydrogen bonds : angle 4.67075 ( 696) SS BOND : bond 0.00300 ( 1) SS BOND : angle 1.26602 ( 2) covalent geometry : bond 0.00282 ( 7225) covalent geometry : angle 0.65937 ( 9876) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 64 time to evaluate : 0.733 Fit side-chains REVERT: A 257 TYR cc_start: 0.8058 (OUTLIER) cc_final: 0.6940 (m-80) REVERT: A 612 LEU cc_start: 0.5121 (OUTLIER) cc_final: 0.4619 (mm) REVERT: A 654 LYS cc_start: 0.7645 (mptt) cc_final: 0.7303 (mptt) REVERT: A 686 ARG cc_start: 0.8196 (mmm160) cc_final: 0.7808 (mmm160) REVERT: A 744 ILE cc_start: 0.8338 (OUTLIER) cc_final: 0.7881 (mt) REVERT: A 940 TYR cc_start: 0.8669 (OUTLIER) cc_final: 0.6634 (p90) REVERT: A 961 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8420 (mt) REVERT: A 996 LEU cc_start: 0.8747 (tp) cc_final: 0.8478 (tp) REVERT: A 1009 MET cc_start: 0.8699 (mmm) cc_final: 0.8155 (mmp) REVERT: A 1022 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8669 (tt) outliers start: 32 outliers final: 15 residues processed: 90 average time/residue: 0.1707 time to fit residues: 21.6329 Evaluate side-chains 79 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 58 time to evaluate : 0.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 334 VAL Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 777 HIS Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 961 LEU Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 1011 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 38 optimal weight: 1.9990 chunk 90 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 43 optimal weight: 7.9990 chunk 74 optimal weight: 1.9990 chunk 30 optimal weight: 0.9980 chunk 95 optimal weight: 0.6980 chunk 70 optimal weight: 0.8980 chunk 23 optimal weight: 0.9990 chunk 37 optimal weight: 0.3980 chunk 93 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4169 r_free = 0.4169 target = 0.173388 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3476 r_free = 0.3476 target = 0.116692 restraints weight = 10163.796| |-----------------------------------------------------------------------------| r_work (start): 0.3421 rms_B_bonded: 2.75 r_work: 0.3263 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3263 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 0.2986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7226 Z= 0.119 Angle : 0.638 9.013 9878 Z= 0.310 Chirality : 0.043 0.141 1221 Planarity : 0.006 0.077 1253 Dihedral : 6.975 84.490 1042 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.80 % Favored : 90.89 % Rotamer: Outliers : 4.40 % Allowed : 15.54 % Favored : 80.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.49 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.26), residues: 955 helix: -0.63 (0.27), residues: 382 sheet: -1.10 (0.51), residues: 86 loop : -2.71 (0.27), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 258 HIS 0.015 0.001 HIS A 777 PHE 0.017 0.001 PHE A 168 TYR 0.013 0.001 TYR A1076 ARG 0.002 0.000 ARG A 921 Details of bonding type rmsd hydrogen bonds : bond 0.03666 ( 245) hydrogen bonds : angle 4.42147 ( 696) SS BOND : bond 0.00286 ( 1) SS BOND : angle 0.95018 ( 2) covalent geometry : bond 0.00274 ( 7225) covalent geometry : angle 0.63817 ( 9876) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 60 time to evaluate : 0.802 Fit side-chains revert: symmetry clash REVERT: A 257 TYR cc_start: 0.7932 (OUTLIER) cc_final: 0.6531 (m-80) REVERT: A 573 MET cc_start: 0.8038 (mmm) cc_final: 0.7484 (tpp) REVERT: A 612 LEU cc_start: 0.4993 (OUTLIER) cc_final: 0.4574 (mm) REVERT: A 686 ARG cc_start: 0.8032 (mmm160) cc_final: 0.7753 (mmm160) REVERT: A 744 ILE cc_start: 0.8285 (OUTLIER) cc_final: 0.7853 (mt) REVERT: A 940 TYR cc_start: 0.8778 (OUTLIER) cc_final: 0.6713 (p90) REVERT: A 996 LEU cc_start: 0.8735 (tp) cc_final: 0.8454 (tp) REVERT: A 1011 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8442 (tt) REVERT: A 1022 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8530 (tt) REVERT: A 1087 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8093 (mp) outliers start: 32 outliers final: 17 residues processed: 88 average time/residue: 0.2100 time to fit residues: 25.6452 Evaluate side-chains 77 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 53 time to evaluate : 0.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 293 MET Chi-restraints excluded: chain A residue 334 VAL Chi-restraints excluded: chain A residue 350 ILE Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 457 ILE Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 990 VAL Chi-restraints excluded: chain A residue 1011 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1087 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 52 optimal weight: 8.9990 chunk 35 optimal weight: 2.9990 chunk 81 optimal weight: 0.9980 chunk 55 optimal weight: 40.0000 chunk 94 optimal weight: 2.9990 chunk 33 optimal weight: 3.9990 chunk 50 optimal weight: 7.9990 chunk 59 optimal weight: 4.9990 chunk 27 optimal weight: 0.9990 chunk 38 optimal weight: 0.6980 chunk 18 optimal weight: 0.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4125 r_free = 0.4125 target = 0.169491 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.111075 restraints weight = 10085.847| |-----------------------------------------------------------------------------| r_work (start): 0.3368 rms_B_bonded: 2.10 r_work: 0.3253 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3122 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.3122 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.3204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 7226 Z= 0.163 Angle : 0.679 9.731 9878 Z= 0.331 Chirality : 0.045 0.183 1221 Planarity : 0.006 0.077 1253 Dihedral : 6.947 82.131 1040 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 7.09 Ramachandran Plot: Outliers : 0.31 % Allowed : 9.11 % Favored : 90.58 % Rotamer: Outliers : 4.68 % Allowed : 16.09 % Favored : 79.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.36 (0.27), residues: 955 helix: -0.50 (0.27), residues: 383 sheet: -0.95 (0.51), residues: 86 loop : -2.65 (0.27), residues: 486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 258 HIS 0.012 0.001 HIS A 777 PHE 0.019 0.001 PHE A1081 TYR 0.015 0.002 TYR A1045 ARG 0.003 0.000 ARG A 921 Details of bonding type rmsd hydrogen bonds : bond 0.04322 ( 245) hydrogen bonds : angle 4.46294 ( 696) SS BOND : bond 0.00361 ( 1) SS BOND : angle 0.84547 ( 2) covalent geometry : bond 0.00395 ( 7225) covalent geometry : angle 0.67940 ( 9876) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 60 time to evaluate : 0.721 Fit side-chains REVERT: A 257 TYR cc_start: 0.8175 (OUTLIER) cc_final: 0.6785 (m-80) REVERT: A 523 LEU cc_start: 0.8375 (mt) cc_final: 0.8102 (tp) REVERT: A 612 LEU cc_start: 0.5076 (OUTLIER) cc_final: 0.4653 (mm) REVERT: A 654 LYS cc_start: 0.7466 (mmtm) cc_final: 0.7022 (mptt) REVERT: A 686 ARG cc_start: 0.8299 (mmm160) cc_final: 0.7468 (mmm160) REVERT: A 724 MET cc_start: 0.8489 (mtt) cc_final: 0.7939 (mtm) REVERT: A 940 TYR cc_start: 0.8860 (OUTLIER) cc_final: 0.6844 (p90) REVERT: A 978 MET cc_start: 0.9107 (ttp) cc_final: 0.8859 (ttm) REVERT: A 1022 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8574 (tt) outliers start: 34 outliers final: 20 residues processed: 90 average time/residue: 0.1706 time to fit residues: 21.5858 Evaluate side-chains 79 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 55 time to evaluate : 0.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 334 VAL Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 722 LEU Chi-restraints excluded: chain A residue 760 VAL Chi-restraints excluded: chain A residue 777 HIS Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 76 optimal weight: 0.6980 chunk 82 optimal weight: 0.5980 chunk 2 optimal weight: 1.9990 chunk 72 optimal weight: 0.9990 chunk 41 optimal weight: 9.9990 chunk 45 optimal weight: 6.9990 chunk 53 optimal weight: 9.9990 chunk 26 optimal weight: 8.9990 chunk 95 optimal weight: 0.9980 chunk 19 optimal weight: 7.9990 chunk 93 optimal weight: 3.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS A 897 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4135 r_free = 0.4135 target = 0.170428 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.112331 restraints weight = 10179.120| |-----------------------------------------------------------------------------| r_work (start): 0.3377 rms_B_bonded: 2.54 r_work: 0.3227 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.3093 rms_B_bonded: 4.66 restraints_weight: 0.2500 r_work (final): 0.3093 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8088 moved from start: 0.3350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 7226 Z= 0.141 Angle : 0.657 11.720 9878 Z= 0.318 Chirality : 0.044 0.142 1221 Planarity : 0.006 0.076 1253 Dihedral : 6.743 82.998 1038 Min Nonbonded Distance : 2.572 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.80 % Favored : 90.89 % Rotamer: Outliers : 4.68 % Allowed : 17.19 % Favored : 78.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.12 (0.27), residues: 955 helix: -0.27 (0.27), residues: 383 sheet: -0.73 (0.52), residues: 85 loop : -2.57 (0.28), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 258 HIS 0.017 0.001 HIS A 777 PHE 0.020 0.001 PHE A 168 TYR 0.013 0.001 TYR A1076 ARG 0.002 0.000 ARG A 921 Details of bonding type rmsd hydrogen bonds : bond 0.03940 ( 245) hydrogen bonds : angle 4.31483 ( 696) SS BOND : bond 0.00298 ( 1) SS BOND : angle 0.93256 ( 2) covalent geometry : bond 0.00337 ( 7225) covalent geometry : angle 0.65727 ( 9876) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 59 time to evaluate : 0.772 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 257 TYR cc_start: 0.8194 (OUTLIER) cc_final: 0.6817 (m-80) REVERT: A 435 LEU cc_start: 0.6952 (OUTLIER) cc_final: 0.6662 (tm) REVERT: A 523 LEU cc_start: 0.8457 (mt) cc_final: 0.8172 (tp) REVERT: A 612 LEU cc_start: 0.5126 (OUTLIER) cc_final: 0.4668 (mm) REVERT: A 654 LYS cc_start: 0.7692 (mmtm) cc_final: 0.7241 (mptt) REVERT: A 686 ARG cc_start: 0.8350 (mmm160) cc_final: 0.7641 (mmm160) REVERT: A 940 TYR cc_start: 0.8854 (OUTLIER) cc_final: 0.7076 (p90) REVERT: A 978 MET cc_start: 0.9078 (ttp) cc_final: 0.8868 (ttm) REVERT: A 1022 LEU cc_start: 0.8873 (OUTLIER) cc_final: 0.8590 (tt) outliers start: 34 outliers final: 19 residues processed: 90 average time/residue: 0.1711 time to fit residues: 21.7793 Evaluate side-chains 79 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 55 time to evaluate : 0.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 293 MET Chi-restraints excluded: chain A residue 334 VAL Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 773 LEU Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 3 optimal weight: 0.8980 chunk 6 optimal weight: 20.0000 chunk 40 optimal weight: 0.2980 chunk 42 optimal weight: 20.0000 chunk 51 optimal weight: 0.1980 chunk 62 optimal weight: 3.9990 chunk 64 optimal weight: 1.9990 chunk 41 optimal weight: 2.9990 chunk 92 optimal weight: 2.9990 chunk 7 optimal weight: 0.6980 chunk 19 optimal weight: 0.3980 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 497 HIS ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS A 897 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4168 r_free = 0.4168 target = 0.173556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.116135 restraints weight = 10119.133| |-----------------------------------------------------------------------------| r_work (start): 0.3416 rms_B_bonded: 2.89 r_work: 0.3269 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.3135 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 7226 Z= 0.107 Angle : 0.638 10.961 9878 Z= 0.304 Chirality : 0.043 0.200 1221 Planarity : 0.005 0.076 1253 Dihedral : 6.465 85.234 1038 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 6.31 Ramachandran Plot: Outliers : 0.31 % Allowed : 7.64 % Favored : 92.04 % Rotamer: Outliers : 4.13 % Allowed : 17.47 % Favored : 78.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.28), residues: 955 helix: 0.04 (0.28), residues: 382 sheet: -0.48 (0.52), residues: 85 loop : -2.44 (0.28), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 258 HIS 0.013 0.001 HIS A 777 PHE 0.013 0.001 PHE A1159 TYR 0.010 0.001 TYR A1076 ARG 0.002 0.000 ARG A 745 Details of bonding type rmsd hydrogen bonds : bond 0.03177 ( 245) hydrogen bonds : angle 4.05503 ( 696) SS BOND : bond 0.00232 ( 1) SS BOND : angle 1.09070 ( 2) covalent geometry : bond 0.00246 ( 7225) covalent geometry : angle 0.63780 ( 9876) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 63 time to evaluate : 0.793 Fit side-chains revert: symmetry clash REVERT: A 257 TYR cc_start: 0.7982 (OUTLIER) cc_final: 0.6564 (m-80) REVERT: A 348 GLU cc_start: 0.6048 (mt-10) cc_final: 0.5762 (mp0) REVERT: A 435 LEU cc_start: 0.6989 (OUTLIER) cc_final: 0.6720 (tm) REVERT: A 565 GLN cc_start: 0.6873 (OUTLIER) cc_final: 0.6605 (pp30) REVERT: A 612 LEU cc_start: 0.5094 (OUTLIER) cc_final: 0.4633 (mm) REVERT: A 654 LYS cc_start: 0.7710 (mmtm) cc_final: 0.7257 (mptt) REVERT: A 686 ARG cc_start: 0.8335 (mmm160) cc_final: 0.7947 (mmm160) REVERT: A 940 TYR cc_start: 0.8809 (OUTLIER) cc_final: 0.7076 (p90) REVERT: A 996 LEU cc_start: 0.8660 (tp) cc_final: 0.8288 (tp) REVERT: A 1022 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8645 (tt) outliers start: 30 outliers final: 18 residues processed: 91 average time/residue: 0.2061 time to fit residues: 26.0518 Evaluate side-chains 82 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 58 time to evaluate : 0.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 503 LEU Chi-restraints excluded: chain A residue 565 GLN Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 722 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 760 VAL Chi-restraints excluded: chain A residue 777 HIS Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 963 PHE Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 34 optimal weight: 0.9990 chunk 62 optimal weight: 1.9990 chunk 48 optimal weight: 40.0000 chunk 77 optimal weight: 0.6980 chunk 69 optimal weight: 0.3980 chunk 36 optimal weight: 0.9980 chunk 35 optimal weight: 0.8980 chunk 18 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 7 optimal weight: 7.9990 chunk 95 optimal weight: 3.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4155 r_free = 0.4155 target = 0.172245 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.114361 restraints weight = 10048.988| |-----------------------------------------------------------------------------| r_work (start): 0.3399 rms_B_bonded: 2.77 r_work: 0.3246 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.3110 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.3641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 7226 Z= 0.121 Angle : 0.636 10.580 9878 Z= 0.303 Chirality : 0.043 0.151 1221 Planarity : 0.006 0.073 1253 Dihedral : 6.451 84.183 1038 Min Nonbonded Distance : 2.574 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.06 % Favored : 91.62 % Rotamer: Outliers : 4.26 % Allowed : 17.61 % Favored : 78.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.28), residues: 955 helix: 0.16 (0.28), residues: 382 sheet: -0.44 (0.53), residues: 85 loop : -2.35 (0.28), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 258 HIS 0.019 0.001 HIS A 777 PHE 0.023 0.001 PHE A 168 TYR 0.012 0.001 TYR A1076 ARG 0.005 0.000 ARG A 199 Details of bonding type rmsd hydrogen bonds : bond 0.03445 ( 245) hydrogen bonds : angle 4.06115 ( 696) SS BOND : bond 0.00270 ( 1) SS BOND : angle 0.91474 ( 2) covalent geometry : bond 0.00287 ( 7225) covalent geometry : angle 0.63559 ( 9876) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 59 time to evaluate : 0.713 Fit side-chains revert: symmetry clash REVERT: A 257 TYR cc_start: 0.8050 (OUTLIER) cc_final: 0.6652 (m-80) REVERT: A 348 GLU cc_start: 0.6149 (mt-10) cc_final: 0.5835 (mp0) REVERT: A 435 LEU cc_start: 0.6852 (OUTLIER) cc_final: 0.6614 (tm) REVERT: A 523 LEU cc_start: 0.8332 (mt) cc_final: 0.8024 (tp) REVERT: A 612 LEU cc_start: 0.4995 (OUTLIER) cc_final: 0.4526 (mm) REVERT: A 686 ARG cc_start: 0.8305 (mmm160) cc_final: 0.7875 (mmm160) REVERT: A 903 VAL cc_start: 0.8362 (p) cc_final: 0.8125 (p) REVERT: A 940 TYR cc_start: 0.8833 (OUTLIER) cc_final: 0.7020 (p90) REVERT: A 996 LEU cc_start: 0.8681 (tp) cc_final: 0.8278 (tp) REVERT: A 1022 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8653 (tt) outliers start: 31 outliers final: 23 residues processed: 89 average time/residue: 0.1755 time to fit residues: 21.9142 Evaluate side-chains 82 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 54 time to evaluate : 0.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 503 LEU Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 722 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 760 VAL Chi-restraints excluded: chain A residue 777 HIS Chi-restraints excluded: chain A residue 873 VAL Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 963 PHE Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 990 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Chi-restraints excluded: chain A residue 1075 LEU Chi-restraints excluded: chain A residue 1112 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 14 optimal weight: 0.9980 chunk 35 optimal weight: 0.2980 chunk 88 optimal weight: 0.0370 chunk 5 optimal weight: 1.9990 chunk 9 optimal weight: 1.9990 chunk 15 optimal weight: 0.7980 chunk 42 optimal weight: 0.0570 chunk 90 optimal weight: 0.8980 chunk 52 optimal weight: 0.9980 chunk 58 optimal weight: 3.9990 chunk 46 optimal weight: 9.9990 overall best weight: 0.4176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4176 r_free = 0.4176 target = 0.174129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.116700 restraints weight = 10086.610| |-----------------------------------------------------------------------------| r_work (start): 0.3431 rms_B_bonded: 2.78 r_work: 0.3282 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.3144 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3144 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.3768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 7226 Z= 0.102 Angle : 0.620 10.503 9878 Z= 0.294 Chirality : 0.042 0.152 1221 Planarity : 0.005 0.071 1253 Dihedral : 6.323 84.415 1038 Min Nonbonded Distance : 2.588 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.31 % Allowed : 7.43 % Favored : 92.25 % Rotamer: Outliers : 3.99 % Allowed : 18.16 % Favored : 77.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.28), residues: 955 helix: 0.32 (0.28), residues: 382 sheet: -0.38 (0.53), residues: 85 loop : -2.31 (0.28), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 306 HIS 0.013 0.001 HIS A 777 PHE 0.017 0.001 PHE A1128 TYR 0.010 0.001 TYR A1076 ARG 0.004 0.000 ARG A 199 Details of bonding type rmsd hydrogen bonds : bond 0.03072 ( 245) hydrogen bonds : angle 3.94544 ( 696) SS BOND : bond 0.00287 ( 1) SS BOND : angle 0.99902 ( 2) covalent geometry : bond 0.00230 ( 7225) covalent geometry : angle 0.62017 ( 9876) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 63 time to evaluate : 0.758 Fit side-chains revert: symmetry clash REVERT: A 257 TYR cc_start: 0.7978 (OUTLIER) cc_final: 0.6597 (m-80) REVERT: A 316 ASP cc_start: 0.8410 (m-30) cc_final: 0.8152 (t0) REVERT: A 348 GLU cc_start: 0.6141 (mt-10) cc_final: 0.5845 (mp0) REVERT: A 435 LEU cc_start: 0.6936 (OUTLIER) cc_final: 0.6718 (tm) REVERT: A 565 GLN cc_start: 0.6901 (OUTLIER) cc_final: 0.6628 (pp30) REVERT: A 612 LEU cc_start: 0.5007 (OUTLIER) cc_final: 0.4529 (mm) REVERT: A 654 LYS cc_start: 0.7495 (mmtm) cc_final: 0.7162 (mptt) REVERT: A 686 ARG cc_start: 0.8294 (mmm160) cc_final: 0.7910 (mmm160) REVERT: A 903 VAL cc_start: 0.8155 (p) cc_final: 0.7911 (p) REVERT: A 940 TYR cc_start: 0.8823 (OUTLIER) cc_final: 0.7124 (p90) REVERT: A 996 LEU cc_start: 0.8646 (tp) cc_final: 0.8278 (tp) REVERT: A 1022 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8598 (tt) outliers start: 29 outliers final: 21 residues processed: 91 average time/residue: 0.1760 time to fit residues: 22.4038 Evaluate side-chains 83 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 56 time to evaluate : 0.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 246 PHE Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 293 MET Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 503 LEU Chi-restraints excluded: chain A residue 565 GLN Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 722 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 777 HIS Chi-restraints excluded: chain A residue 873 VAL Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 963 PHE Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 990 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 0 optimal weight: 40.0000 chunk 11 optimal weight: 0.9980 chunk 13 optimal weight: 0.7980 chunk 2 optimal weight: 0.0270 chunk 62 optimal weight: 0.6980 chunk 46 optimal weight: 0.9980 chunk 19 optimal weight: 0.8980 chunk 93 optimal weight: 0.0980 chunk 27 optimal weight: 1.9990 chunk 72 optimal weight: 0.6980 chunk 66 optimal weight: 4.9990 overall best weight: 0.4638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 777 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4177 r_free = 0.4177 target = 0.174363 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.119673 restraints weight = 10269.843| |-----------------------------------------------------------------------------| r_work (start): 0.3477 rms_B_bonded: 2.77 r_work: 0.3267 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7931 moved from start: 0.3836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 7226 Z= 0.103 Angle : 0.619 10.281 9878 Z= 0.293 Chirality : 0.042 0.153 1221 Planarity : 0.005 0.070 1253 Dihedral : 6.269 84.641 1038 Min Nonbonded Distance : 2.589 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.31 % Allowed : 7.33 % Favored : 92.36 % Rotamer: Outliers : 3.71 % Allowed : 18.29 % Favored : 77.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.28), residues: 955 helix: 0.42 (0.28), residues: 382 sheet: -0.33 (0.54), residues: 85 loop : -2.29 (0.29), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 306 HIS 0.018 0.001 HIS A 777 PHE 0.022 0.001 PHE A 168 TYR 0.010 0.001 TYR A1076 ARG 0.003 0.000 ARG A 199 Details of bonding type rmsd hydrogen bonds : bond 0.03057 ( 245) hydrogen bonds : angle 3.90201 ( 696) SS BOND : bond 0.00244 ( 1) SS BOND : angle 1.10363 ( 2) covalent geometry : bond 0.00234 ( 7225) covalent geometry : angle 0.61895 ( 9876) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1910 Ramachandran restraints generated. 955 Oldfield, 0 Emsley, 955 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 60 time to evaluate : 0.724 Fit side-chains revert: symmetry clash REVERT: A 257 TYR cc_start: 0.7833 (OUTLIER) cc_final: 0.6483 (m-80) REVERT: A 435 LEU cc_start: 0.7044 (OUTLIER) cc_final: 0.6834 (tm) REVERT: A 565 GLN cc_start: 0.6884 (OUTLIER) cc_final: 0.6598 (pp30) REVERT: A 612 LEU cc_start: 0.4796 (OUTLIER) cc_final: 0.4404 (mm) REVERT: A 654 LYS cc_start: 0.7445 (mmtm) cc_final: 0.7132 (mptt) REVERT: A 686 ARG cc_start: 0.8271 (mmm160) cc_final: 0.7858 (mmm160) REVERT: A 903 VAL cc_start: 0.7991 (p) cc_final: 0.7752 (p) REVERT: A 940 TYR cc_start: 0.8726 (OUTLIER) cc_final: 0.6813 (p90) REVERT: A 996 LEU cc_start: 0.8617 (tp) cc_final: 0.8282 (tp) REVERT: A 1022 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8512 (tt) outliers start: 27 outliers final: 20 residues processed: 86 average time/residue: 0.1726 time to fit residues: 21.1563 Evaluate side-chains 83 residues out of total 831 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 57 time to evaluate : 0.817 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 246 PHE Chi-restraints excluded: chain A residue 255 HIS Chi-restraints excluded: chain A residue 257 TYR Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 404 LYS Chi-restraints excluded: chain A residue 412 LEU Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 458 VAL Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 479 VAL Chi-restraints excluded: chain A residue 503 LEU Chi-restraints excluded: chain A residue 565 GLN Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 722 LEU Chi-restraints excluded: chain A residue 744 ILE Chi-restraints excluded: chain A residue 760 VAL Chi-restraints excluded: chain A residue 873 VAL Chi-restraints excluded: chain A residue 916 VAL Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 940 TYR Chi-restraints excluded: chain A residue 963 PHE Chi-restraints excluded: chain A residue 968 LEU Chi-restraints excluded: chain A residue 990 VAL Chi-restraints excluded: chain A residue 1022 LEU Chi-restraints excluded: chain A residue 1057 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 40 optimal weight: 3.9990 chunk 91 optimal weight: 0.2980 chunk 55 optimal weight: 30.0000 chunk 81 optimal weight: 0.9980 chunk 72 optimal weight: 0.0170 chunk 6 optimal weight: 20.0000 chunk 15 optimal weight: 0.6980 chunk 35 optimal weight: 0.9990 chunk 54 optimal weight: 20.0000 chunk 53 optimal weight: 7.9990 chunk 7 optimal weight: 0.3980 overall best weight: 0.4818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4179 r_free = 0.4179 target = 0.174611 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.118474 restraints weight = 10104.487| |-----------------------------------------------------------------------------| r_work (start): 0.3462 rms_B_bonded: 2.67 r_work: 0.3278 rms_B_bonded: 3.24 restraints_weight: 0.5000 r_work (final): 0.3278 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 moved from start: 0.3955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 7226 Z= 0.103 Angle : 0.623 10.093 9878 Z= 0.295 Chirality : 0.042 0.152 1221 Planarity : 0.005 0.067 1253 Dihedral : 6.186 84.216 1038 Min Nonbonded Distance : 2.535 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.31 % Allowed : 7.12 % Favored : 92.57 % Rotamer: Outliers : 3.58 % Allowed : 18.43 % Favored : 77.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.28), residues: 955 helix: 0.55 (0.28), residues: 383 sheet: -0.42 (0.53), residues: 92 loop : -2.23 (0.29), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 306 HIS 0.002 0.000 HIS A 413 PHE 0.018 0.001 PHE A1128 TYR 0.010 0.001 TYR A1076 ARG 0.003 0.000 ARG A 199 Details of bonding type rmsd hydrogen bonds : bond 0.03025 ( 245) hydrogen bonds : angle 3.84366 ( 696) SS BOND : bond 0.00197 ( 1) SS BOND : angle 1.09013 ( 2) covalent geometry : bond 0.00237 ( 7225) covalent geometry : angle 0.62251 ( 9876) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5345.49 seconds wall clock time: 93 minutes 59.58 seconds (5639.58 seconds total)