Starting phenix.real_space_refine on Wed Jan 15 06:50:30 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.cif Found real_map, /net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.89 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.map" model { file = "/net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8y8k_39050/01_2025/8y8k_39050.cif" } resolution = 2.89 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= 0.001 sd= 0.150 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 34 5.16 5 C 5352 2.51 5 N 1330 2.21 5 O 1336 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 27 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 8052 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 514, 4026 Classifications: {'peptide': 514} Link IDs: {'PTRANS': 33, 'TRANS': 480} Chain breaks: 1 Chain: "B" Number of atoms: 4026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 514, 4026 Classifications: {'peptide': 514} Link IDs: {'PTRANS': 33, 'TRANS': 480} Chain breaks: 1 Time building chain proxies: 5.22, per 1000 atoms: 0.65 Number of scatterers: 8052 At special positions: 0 Unit cell: (108.9, 106.7, 83.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 34 16.00 O 1336 8.00 N 1330 7.00 C 5352 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.00 Conformation dependent library (CDL) restraints added in 1.1 seconds 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1908 Finding SS restraints... Secondary structure from input PDB file: 58 helices and 4 sheets defined 74.3% alpha, 1.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.82 Creating SS restraints... Processing helix chain 'A' and resid 682 through 693 Processing helix chain 'A' and resid 695 through 702 Processing helix chain 'A' and resid 706 through 734 removed outlier: 3.702A pdb=" N ALA A 710 " --> pdb=" O SER A 706 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE A 717 " --> pdb=" O LEU A 713 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N SER A 721 " --> pdb=" O PHE A 717 " (cutoff:3.500A) Proline residue: A 722 - end of helix Processing helix chain 'A' and resid 739 through 758 removed outlier: 3.677A pdb=" N LEU A 743 " --> pdb=" O GLY A 739 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 785 Processing helix chain 'A' and resid 788 through 810 Processing helix chain 'A' and resid 811 through 819 removed outlier: 3.823A pdb=" N PHE A 814 " --> pdb=" O GLU A 811 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU A 815 " --> pdb=" O GLY A 812 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N VAL A 816 " --> pdb=" O SER A 813 " (cutoff:3.500A) Processing helix chain 'A' and resid 820 through 850 removed outlier: 3.575A pdb=" N GLN A 824 " --> pdb=" O SER A 820 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL A 846 " --> pdb=" O LYS A 842 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N PHE A 847 " --> pdb=" O LEU A 843 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR A 848 " --> pdb=" O TYR A 844 " (cutoff:3.500A) Processing helix chain 'A' and resid 892 through 913 Processing helix chain 'A' and resid 914 through 916 No H-bonds generated for 'chain 'A' and resid 914 through 916' Processing helix chain 'A' and resid 920 through 930 Processing helix chain 'A' and resid 930 through 946 removed outlier: 3.520A pdb=" N ILE A 946 " --> pdb=" O VAL A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 989 removed outlier: 3.544A pdb=" N MET A 986 " --> pdb=" O PRO A 982 " (cutoff:3.500A) Processing helix chain 'A' and resid 989 through 1012 removed outlier: 3.613A pdb=" N ALA A 993 " --> pdb=" O ALA A 989 " (cutoff:3.500A) Processing helix chain 'A' and resid 1013 through 1017 removed outlier: 3.534A pdb=" N ARG A1017 " --> pdb=" O LYS A1014 " (cutoff:3.500A) Processing helix chain 'A' and resid 1025 through 1039 removed outlier: 3.692A pdb=" N GLY A1039 " --> pdb=" O GLY A1035 " (cutoff:3.500A) Processing helix chain 'A' and resid 1040 through 1042 No H-bonds generated for 'chain 'A' and resid 1040 through 1042' Processing helix chain 'A' and resid 1050 through 1060 removed outlier: 3.600A pdb=" N LEU A1060 " --> pdb=" O HIS A1056 " (cutoff:3.500A) Processing helix chain 'A' and resid 1082 through 1095 removed outlier: 3.575A pdb=" N VAL A1086 " --> pdb=" O ARG A1082 " (cutoff:3.500A) Processing helix chain 'A' and resid 1098 through 1103 Processing helix chain 'A' and resid 1106 through 1122 removed outlier: 4.228A pdb=" N LEU A1110 " --> pdb=" O PRO A1106 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU A1122 " --> pdb=" O GLY A1118 " (cutoff:3.500A) Processing helix chain 'A' and resid 1125 through 1136 removed outlier: 3.697A pdb=" N GLN A1129 " --> pdb=" O ILE A1125 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ILE A1134 " --> pdb=" O ARG A1130 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU A1135 " --> pdb=" O LEU A1131 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N MET A1136 " --> pdb=" O LEU A1132 " (cutoff:3.500A) Processing helix chain 'A' and resid 1144 through 1149 removed outlier: 3.708A pdb=" N LYS A1149 " --> pdb=" O PRO A1145 " (cutoff:3.500A) Processing helix chain 'A' and resid 1151 through 1175 removed outlier: 3.731A pdb=" N LEU A1157 " --> pdb=" O TRP A1153 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N PHE A1158 " --> pdb=" O ARG A1154 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR A1159 " --> pdb=" O MET A1155 " (cutoff:3.500A) Processing helix chain 'A' and resid 1177 through 1179 No H-bonds generated for 'chain 'A' and resid 1177 through 1179' Processing helix chain 'A' and resid 1180 through 1187 removed outlier: 3.520A pdb=" N LEU A1186 " --> pdb=" O PRO A1182 " (cutoff:3.500A) Processing helix chain 'A' and resid 1187 through 1195 removed outlier: 3.911A pdb=" N LEU A1191 " --> pdb=" O LEU A1187 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG A1192 " --> pdb=" O THR A1188 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS A1193 " --> pdb=" O VAL A1189 " (cutoff:3.500A) Processing helix chain 'A' and resid 1195 through 1200 removed outlier: 3.579A pdb=" N LEU A1199 " --> pdb=" O LEU A1195 " (cutoff:3.500A) Processing helix chain 'A' and resid 1201 through 1209 removed outlier: 3.508A pdb=" N ALA A1207 " --> pdb=" O ARG A1203 " (cutoff:3.500A) Processing helix chain 'B' and resid 682 through 693 Processing helix chain 'B' and resid 695 through 702 Processing helix chain 'B' and resid 706 through 734 removed outlier: 3.693A pdb=" N ALA B 710 " --> pdb=" O SER B 706 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE B 717 " --> pdb=" O LEU B 713 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER B 721 " --> pdb=" O PHE B 717 " (cutoff:3.500A) Proline residue: B 722 - end of helix Processing helix chain 'B' and resid 739 through 758 removed outlier: 3.815A pdb=" N LEU B 743 " --> pdb=" O GLY B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 768 through 785 Processing helix chain 'B' and resid 788 through 810 Processing helix chain 'B' and resid 811 through 819 removed outlier: 3.718A pdb=" N PHE B 814 " --> pdb=" O GLU B 811 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU B 815 " --> pdb=" O GLY B 812 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N VAL B 816 " --> pdb=" O SER B 813 " (cutoff:3.500A) Processing helix chain 'B' and resid 820 through 850 Processing helix chain 'B' and resid 892 through 913 Processing helix chain 'B' and resid 914 through 916 No H-bonds generated for 'chain 'B' and resid 914 through 916' Processing helix chain 'B' and resid 920 through 930 Processing helix chain 'B' and resid 930 through 946 removed outlier: 3.550A pdb=" N ILE B 946 " --> pdb=" O VAL B 942 " (cutoff:3.500A) Processing helix chain 'B' and resid 982 through 989 removed outlier: 3.519A pdb=" N MET B 986 " --> pdb=" O PRO B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 989 through 1012 removed outlier: 3.583A pdb=" N ALA B 993 " --> pdb=" O ALA B 989 " (cutoff:3.500A) Processing helix chain 'B' and resid 1013 through 1017 Processing helix chain 'B' and resid 1025 through 1039 removed outlier: 3.712A pdb=" N GLY B1039 " --> pdb=" O GLY B1035 " (cutoff:3.500A) Processing helix chain 'B' and resid 1040 through 1042 No H-bonds generated for 'chain 'B' and resid 1040 through 1042' Processing helix chain 'B' and resid 1049 through 1060 removed outlier: 3.597A pdb=" N LEU B1060 " --> pdb=" O HIS B1056 " (cutoff:3.500A) Processing helix chain 'B' and resid 1082 through 1095 removed outlier: 3.541A pdb=" N VAL B1086 " --> pdb=" O ARG B1082 " (cutoff:3.500A) Processing helix chain 'B' and resid 1098 through 1103 Processing helix chain 'B' and resid 1106 through 1122 removed outlier: 4.186A pdb=" N LEU B1110 " --> pdb=" O PRO B1106 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU B1122 " --> pdb=" O GLY B1118 " (cutoff:3.500A) Processing helix chain 'B' and resid 1125 through 1133 removed outlier: 3.680A pdb=" N GLN B1129 " --> pdb=" O ILE B1125 " (cutoff:3.500A) Processing helix chain 'B' and resid 1144 through 1149 removed outlier: 3.678A pdb=" N LYS B1149 " --> pdb=" O PRO B1145 " (cutoff:3.500A) Processing helix chain 'B' and resid 1151 through 1175 removed outlier: 3.902A pdb=" N LEU B1157 " --> pdb=" O TRP B1153 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE B1158 " --> pdb=" O ARG B1154 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N THR B1159 " --> pdb=" O MET B1155 " (cutoff:3.500A) Processing helix chain 'B' and resid 1177 through 1179 No H-bonds generated for 'chain 'B' and resid 1177 through 1179' Processing helix chain 'B' and resid 1180 through 1187 removed outlier: 3.546A pdb=" N LEU B1186 " --> pdb=" O PRO B1182 " (cutoff:3.500A) Processing helix chain 'B' and resid 1187 through 1195 removed outlier: 3.862A pdb=" N LEU B1191 " --> pdb=" O LEU B1187 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG B1192 " --> pdb=" O THR B1188 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS B1193 " --> pdb=" O VAL B1189 " (cutoff:3.500A) Processing helix chain 'B' and resid 1196 through 1199 Processing helix chain 'B' and resid 1201 through 1209 Processing sheet with id=AA1, first strand: chain 'A' and resid 764 through 766 removed outlier: 4.874A pdb=" N VAL A 764 " --> pdb=" O ALA A1049 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1061 through 1063 Processing sheet with id=AA3, first strand: chain 'B' and resid 765 through 766 Processing sheet with id=AA4, first strand: chain 'B' and resid 1061 through 1063 488 hydrogen bonds defined for protein. 1428 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: 2.30 Time building geometry restraints manager: 2.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2466 1.34 - 1.46: 1559 1.46 - 1.58: 4179 1.58 - 1.69: 0 1.69 - 1.81: 56 Bond restraints: 8260 Sorted by residual: bond pdb=" CA ASP A1209 " pdb=" CB ASP A1209 " ideal model delta sigma weight residual 1.526 1.553 -0.027 1.53e-02 4.27e+03 3.06e+00 bond pdb=" CG ARG B 817 " pdb=" CD ARG B 817 " ideal model delta sigma weight residual 1.520 1.550 -0.030 3.00e-02 1.11e+03 1.01e+00 bond pdb=" CA ASP B1209 " pdb=" CB ASP B1209 " ideal model delta sigma weight residual 1.528 1.553 -0.025 2.61e-02 1.47e+03 9.30e-01 bond pdb=" N GLU A 811 " pdb=" CA GLU A 811 " ideal model delta sigma weight residual 1.457 1.469 -0.012 1.29e-02 6.01e+03 8.47e-01 bond pdb=" C THR B 839 " pdb=" O THR B 839 " ideal model delta sigma weight residual 1.236 1.247 -0.010 1.15e-02 7.56e+03 8.17e-01 ... (remaining 8255 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.35: 10923 1.35 - 2.71: 254 2.71 - 4.06: 52 4.06 - 5.42: 15 5.42 - 6.77: 4 Bond angle restraints: 11248 Sorted by residual: angle pdb=" CB ARG B 817 " pdb=" CG ARG B 817 " pdb=" CD ARG B 817 " ideal model delta sigma weight residual 111.30 118.07 -6.77 2.30e+00 1.89e-01 8.68e+00 angle pdb=" CG ARG B 817 " pdb=" CD ARG B 817 " pdb=" NE ARG B 817 " ideal model delta sigma weight residual 112.00 117.77 -5.77 2.20e+00 2.07e-01 6.88e+00 angle pdb=" CB ARG B 917 " pdb=" CG ARG B 917 " pdb=" CD ARG B 917 " ideal model delta sigma weight residual 111.30 116.76 -5.46 2.30e+00 1.89e-01 5.63e+00 angle pdb=" CA GLU A 811 " pdb=" CB GLU A 811 " pdb=" CG GLU A 811 " ideal model delta sigma weight residual 114.10 118.36 -4.26 2.00e+00 2.50e-01 4.53e+00 angle pdb=" CG ARG B 917 " pdb=" CD ARG B 917 " pdb=" NE ARG B 917 " ideal model delta sigma weight residual 112.00 116.45 -4.45 2.20e+00 2.07e-01 4.10e+00 ... (remaining 11243 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.46: 4193 16.46 - 32.92: 508 32.92 - 49.39: 141 49.39 - 65.85: 26 65.85 - 82.31: 12 Dihedral angle restraints: 4880 sinusoidal: 1922 harmonic: 2958 Sorted by residual: dihedral pdb=" CA THR A 947 " pdb=" C THR A 947 " pdb=" N ASP A 948 " pdb=" CA ASP A 948 " ideal model delta harmonic sigma weight residual 180.00 162.65 17.35 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA THR B 947 " pdb=" C THR B 947 " pdb=" N ASP B 948 " pdb=" CA ASP B 948 " ideal model delta harmonic sigma weight residual 180.00 163.33 16.67 0 5.00e+00 4.00e-02 1.11e+01 dihedral pdb=" CA ASP A1071 " pdb=" CB ASP A1071 " pdb=" CG ASP A1071 " pdb=" OD1 ASP A1071 " ideal model delta sinusoidal sigma weight residual -30.00 -84.16 54.16 1 2.00e+01 2.50e-03 9.95e+00 ... (remaining 4877 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 727 0.026 - 0.051: 357 0.051 - 0.077: 175 0.077 - 0.102: 52 0.102 - 0.128: 35 Chirality restraints: 1346 Sorted by residual: chirality pdb=" CA ILE A 972 " pdb=" N ILE A 972 " pdb=" C ILE A 972 " pdb=" CB ILE A 972 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.09e-01 chirality pdb=" CA SER A 721 " pdb=" N SER A 721 " pdb=" C SER A 721 " pdb=" CB SER A 721 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.03e-01 chirality pdb=" CA ILE B 972 " pdb=" N ILE B 972 " pdb=" C ILE B 972 " pdb=" CB ILE B 972 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.85e-01 ... (remaining 1343 not shown) Planarity restraints: 1380 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU A1196 " -0.050 5.00e-02 4.00e+02 7.51e-02 9.04e+00 pdb=" N PRO A1197 " 0.130 5.00e-02 4.00e+02 pdb=" CA PRO A1197 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO A1197 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE A1181 " -0.033 5.00e-02 4.00e+02 5.00e-02 4.00e+00 pdb=" N PRO A1182 " 0.086 5.00e-02 4.00e+02 pdb=" CA PRO A1182 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO A1182 " -0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER B 820 " -0.030 5.00e-02 4.00e+02 4.60e-02 3.38e+00 pdb=" N PRO B 821 " 0.079 5.00e-02 4.00e+02 pdb=" CA PRO B 821 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO B 821 " -0.026 5.00e-02 4.00e+02 ... (remaining 1377 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 1653 2.78 - 3.31: 7331 3.31 - 3.84: 12723 3.84 - 4.37: 14174 4.37 - 4.90: 26001 Nonbonded interactions: 61882 Sorted by model distance: nonbonded pdb=" O ALA A1049 " pdb=" OG SER A1053 " model vdw 2.248 3.040 nonbonded pdb=" O ALA B1049 " pdb=" OG SER B1053 " model vdw 2.258 3.040 nonbonded pdb=" NH2 ARG A1130 " pdb=" OE1 GLN A1162 " model vdw 2.276 3.120 nonbonded pdb=" NH2 ARG B1130 " pdb=" OE1 GLN B1162 " model vdw 2.281 3.120 nonbonded pdb=" NH2 ARG A 793 " pdb=" O LEU A1043 " model vdw 2.286 3.120 ... (remaining 61877 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: 0.04 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } 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: 1.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.300 Check model and map are aligned: 0.060 Set scattering table: 0.060 Process input model: 21.340 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.490 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 36.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 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 : 0.003 0.031 8260 Z= 0.213 Angle : 0.540 6.775 11248 Z= 0.287 Chirality : 0.040 0.128 1346 Planarity : 0.006 0.075 1380 Dihedral : 16.016 82.309 2972 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.28 % Allowed : 19.36 % Favored : 78.36 % 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: 1.68 (0.26), residues: 1020 helix: 1.80 (0.20), residues: 688 sheet: None (None), residues: 0 loop : -0.30 (0.33), residues: 332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 795 HIS 0.002 0.001 HIS A1140 PHE 0.023 0.001 PHE B 847 TYR 0.010 0.001 TYR B 856 ARG 0.014 0.000 ARG B 817 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 101 time to evaluate : 0.888 Fit side-chains REVERT: B 817 ARG cc_start: 0.7940 (ttp-110) cc_final: 0.7329 (ptm-80) REVERT: B 917 ARG cc_start: 0.6917 (mtp-110) cc_final: 0.6549 (tpp-160) outliers start: 20 outliers final: 15 residues processed: 117 average time/residue: 1.4247 time to fit residues: 175.7227 Evaluate side-chains 113 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 98 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 808 VAL Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 961 SER Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1022 SER Chi-restraints excluded: chain A residue 1076 GLN Chi-restraints excluded: chain A residue 1150 VAL Chi-restraints excluded: chain A residue 1172 VAL Chi-restraints excluded: chain A residue 1178 SER Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 755 SER Chi-restraints excluded: chain B residue 1022 SER Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1172 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 86 optimal weight: 0.0980 chunk 77 optimal weight: 4.9990 chunk 42 optimal weight: 2.9990 chunk 26 optimal weight: 2.9990 chunk 52 optimal weight: 3.9990 chunk 41 optimal weight: 2.9990 chunk 79 optimal weight: 0.7980 chunk 30 optimal weight: 0.8980 chunk 48 optimal weight: 0.0670 chunk 59 optimal weight: 3.9990 chunk 92 optimal weight: 2.9990 overall best weight: 0.9720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1074 GLN B1076 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.175179 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.137586 restraints weight = 8342.522| |-----------------------------------------------------------------------------| r_work (start): 0.3567 rms_B_bonded: 1.89 r_work: 0.3414 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.3281 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.3281 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.0651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8260 Z= 0.222 Angle : 0.512 5.407 11248 Z= 0.264 Chirality : 0.041 0.126 1346 Planarity : 0.006 0.061 1380 Dihedral : 4.594 36.680 1129 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 3.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 3.64 % Allowed : 18.11 % Favored : 78.25 % 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: 1.79 (0.27), residues: 1020 helix: 1.94 (0.20), residues: 690 sheet: None (None), residues: 0 loop : -0.40 (0.34), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 795 HIS 0.002 0.001 HIS A1025 PHE 0.020 0.001 PHE B 847 TYR 0.007 0.001 TYR B 856 ARG 0.008 0.000 ARG B 817 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 106 time to evaluate : 0.978 Fit side-chains REVERT: A 1063 MET cc_start: 0.8119 (OUTLIER) cc_final: 0.7811 (mtm) REVERT: A 1067 ILE cc_start: 0.3780 (OUTLIER) cc_final: 0.3336 (mt) REVERT: A 1206 GLN cc_start: 0.7911 (OUTLIER) cc_final: 0.7378 (tp-100) REVERT: B 688 ASP cc_start: 0.7088 (OUTLIER) cc_final: 0.6650 (m-30) REVERT: B 732 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6820 (tt0) REVERT: B 917 ARG cc_start: 0.7392 (mtp180) cc_final: 0.6792 (tpp-160) outliers start: 32 outliers final: 17 residues processed: 122 average time/residue: 1.3397 time to fit residues: 173.0462 Evaluate side-chains 127 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 106 time to evaluate : 0.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 939 MET Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1152 THR Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1206 GLN Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 846 VAL Chi-restraints excluded: chain B residue 939 MET Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain B residue 1155 MET Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 33 optimal weight: 3.9990 chunk 64 optimal weight: 3.9990 chunk 97 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 100 optimal weight: 5.9990 chunk 37 optimal weight: 0.1980 chunk 28 optimal weight: 0.0770 chunk 69 optimal weight: 0.5980 chunk 23 optimal weight: 1.9990 chunk 22 optimal weight: 0.7980 chunk 71 optimal weight: 1.9990 overall best weight: 0.7340 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1074 GLN A1076 GLN B1076 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4018 r_free = 0.4018 target = 0.176780 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.141587 restraints weight = 8513.084| |-----------------------------------------------------------------------------| r_work (start): 0.3616 rms_B_bonded: 1.82 r_work: 0.3442 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3312 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.3312 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.0875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8260 Z= 0.185 Angle : 0.482 5.513 11248 Z= 0.246 Chirality : 0.039 0.125 1346 Planarity : 0.005 0.055 1380 Dihedral : 3.548 17.824 1110 Min Nonbonded Distance : 2.612 Molprobity Statistics. All-atom Clashscore : 2.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 4.21 % Allowed : 17.88 % Favored : 77.90 % 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: 1.90 (0.27), residues: 1020 helix: 2.05 (0.20), residues: 696 sheet: None (None), residues: 0 loop : -0.47 (0.34), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 795 HIS 0.002 0.001 HIS B1141 PHE 0.016 0.001 PHE B 822 TYR 0.006 0.001 TYR A 844 ARG 0.008 0.000 ARG B1203 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 104 time to evaluate : 1.161 Fit side-chains REVERT: A 917 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7600 (tpp-160) REVERT: A 943 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7354 (t70) REVERT: A 1063 MET cc_start: 0.8120 (OUTLIER) cc_final: 0.7787 (mtm) REVERT: A 1067 ILE cc_start: 0.3772 (OUTLIER) cc_final: 0.3275 (mt) REVERT: B 688 ASP cc_start: 0.7084 (OUTLIER) cc_final: 0.6632 (m-30) REVERT: B 917 ARG cc_start: 0.7460 (mtp180) cc_final: 0.6888 (tpp-160) REVERT: B 1203 ARG cc_start: 0.5842 (ttp-110) cc_final: 0.5189 (ptt-90) outliers start: 37 outliers final: 21 residues processed: 125 average time/residue: 1.2989 time to fit residues: 172.0405 Evaluate side-chains 122 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 96 time to evaluate : 0.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 738 MET Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 943 ASP Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 87 optimal weight: 4.9990 chunk 52 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 49 optimal weight: 1.9990 chunk 61 optimal weight: 0.9980 chunk 20 optimal weight: 2.9990 chunk 45 optimal weight: 0.9990 chunk 99 optimal weight: 1.9990 chunk 29 optimal weight: 0.0470 chunk 69 optimal weight: 0.0470 chunk 100 optimal weight: 1.9990 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1074 GLN B1076 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.177560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.140649 restraints weight = 8408.328| |-----------------------------------------------------------------------------| r_work (start): 0.3591 rms_B_bonded: 1.86 r_work: 0.3452 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3321 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3321 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7699 moved from start: 0.1066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8260 Z= 0.169 Angle : 0.468 5.458 11248 Z= 0.237 Chirality : 0.039 0.123 1346 Planarity : 0.005 0.050 1380 Dihedral : 3.458 17.413 1110 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 2.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 4.44 % Allowed : 18.68 % Favored : 76.88 % 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: 1.98 (0.27), residues: 1020 helix: 2.11 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.49 (0.34), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 795 HIS 0.002 0.001 HIS A1025 PHE 0.014 0.001 PHE B 822 TYR 0.006 0.001 TYR A 844 ARG 0.012 0.000 ARG A 817 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 95 time to evaluate : 0.877 Fit side-chains REVERT: A 917 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7586 (tpp-160) REVERT: A 1063 MET cc_start: 0.8096 (OUTLIER) cc_final: 0.7755 (mtm) REVERT: A 1067 ILE cc_start: 0.3752 (OUTLIER) cc_final: 0.3261 (mt) REVERT: A 1206 GLN cc_start: 0.7949 (tp-100) cc_final: 0.7645 (tt0) REVERT: B 688 ASP cc_start: 0.7087 (OUTLIER) cc_final: 0.6639 (m-30) REVERT: B 917 ARG cc_start: 0.7472 (mtp180) cc_final: 0.6941 (tpp-160) REVERT: B 1063 MET cc_start: 0.8009 (mmm) cc_final: 0.7153 (mtm) REVERT: B 1203 ARG cc_start: 0.5839 (ttp-110) cc_final: 0.5234 (ptt-90) outliers start: 39 outliers final: 24 residues processed: 120 average time/residue: 1.2264 time to fit residues: 156.1740 Evaluate side-chains 121 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 93 time to evaluate : 0.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 732 GLU Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LYS Chi-restraints excluded: chain B residue 943 ASP Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 98 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 5 optimal weight: 0.6980 chunk 99 optimal weight: 0.9990 chunk 55 optimal weight: 1.9990 chunk 20 optimal weight: 1.9990 chunk 66 optimal weight: 0.9990 chunk 92 optimal weight: 1.9990 chunk 95 optimal weight: 0.0170 chunk 43 optimal weight: 0.8980 chunk 35 optimal weight: 0.7980 overall best weight: 0.6418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.177693 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.140867 restraints weight = 8300.235| |-----------------------------------------------------------------------------| r_work (start): 0.3605 rms_B_bonded: 1.85 r_work: 0.3447 rms_B_bonded: 2.72 restraints_weight: 0.5000 r_work: 0.3313 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7698 moved from start: 0.1123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8260 Z= 0.169 Angle : 0.461 5.430 11248 Z= 0.234 Chirality : 0.039 0.123 1346 Planarity : 0.005 0.049 1380 Dihedral : 3.397 16.998 1110 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 4.33 % Allowed : 18.68 % Favored : 76.99 % 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: 2.03 (0.27), residues: 1020 helix: 2.15 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.49 (0.34), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 795 HIS 0.002 0.001 HIS A1025 PHE 0.014 0.001 PHE B 822 TYR 0.006 0.001 TYR A1146 ARG 0.006 0.000 ARG B 817 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 103 time to evaluate : 0.915 Fit side-chains REVERT: A 817 ARG cc_start: 0.8002 (ttm110) cc_final: 0.7742 (ttp-110) REVERT: A 917 ARG cc_start: 0.8165 (OUTLIER) cc_final: 0.7602 (tpp-160) REVERT: A 1063 MET cc_start: 0.8093 (OUTLIER) cc_final: 0.7749 (mtm) REVERT: A 1067 ILE cc_start: 0.3804 (OUTLIER) cc_final: 0.3306 (mt) REVERT: A 1206 GLN cc_start: 0.7938 (tp-100) cc_final: 0.7649 (tt0) REVERT: B 688 ASP cc_start: 0.7047 (OUTLIER) cc_final: 0.6707 (m-30) REVERT: B 917 ARG cc_start: 0.7465 (mtp180) cc_final: 0.6952 (tpp-160) REVERT: B 1203 ARG cc_start: 0.5836 (ttp-110) cc_final: 0.5212 (ptt-90) outliers start: 38 outliers final: 26 residues processed: 126 average time/residue: 1.3049 time to fit residues: 173.9912 Evaluate side-chains 126 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 96 time to evaluate : 0.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 732 GLU Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 681 VAL Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LYS Chi-restraints excluded: chain B residue 943 ASP Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 16 optimal weight: 0.9980 chunk 94 optimal weight: 0.7980 chunk 25 optimal weight: 0.7980 chunk 40 optimal weight: 3.9990 chunk 88 optimal weight: 0.9980 chunk 32 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 chunk 17 optimal weight: 0.5980 chunk 101 optimal weight: 0.7980 chunk 22 optimal weight: 0.8980 chunk 82 optimal weight: 2.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.176703 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.139806 restraints weight = 8316.515| |-----------------------------------------------------------------------------| r_work (start): 0.3545 rms_B_bonded: 1.84 r_work: 0.3410 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3276 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7675 moved from start: 0.1203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8260 Z= 0.187 Angle : 0.476 5.528 11248 Z= 0.241 Chirality : 0.040 0.125 1346 Planarity : 0.005 0.048 1380 Dihedral : 3.430 16.789 1110 Min Nonbonded Distance : 2.612 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 5.01 % Allowed : 18.22 % Favored : 76.77 % 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: 2.01 (0.27), residues: 1020 helix: 2.13 (0.20), residues: 696 sheet: None (None), residues: 0 loop : -0.42 (0.34), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 795 HIS 0.002 0.001 HIS B1025 PHE 0.015 0.001 PHE B 822 TYR 0.007 0.001 TYR A1146 ARG 0.007 0.000 ARG B 817 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 97 time to evaluate : 0.842 Fit side-chains REVERT: A 917 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7582 (tpp-160) REVERT: A 943 ASP cc_start: 0.7804 (OUTLIER) cc_final: 0.7350 (t70) REVERT: A 1063 MET cc_start: 0.8099 (OUTLIER) cc_final: 0.7754 (mtm) REVERT: A 1067 ILE cc_start: 0.3830 (OUTLIER) cc_final: 0.3341 (mt) REVERT: A 1206 GLN cc_start: 0.7913 (tp-100) cc_final: 0.7645 (tt0) REVERT: B 688 ASP cc_start: 0.6940 (OUTLIER) cc_final: 0.6476 (m-30) REVERT: B 917 ARG cc_start: 0.7519 (mtp180) cc_final: 0.7028 (tpp-160) outliers start: 44 outliers final: 30 residues processed: 125 average time/residue: 1.2120 time to fit residues: 160.8231 Evaluate side-chains 133 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 98 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 706 SER Chi-restraints excluded: chain A residue 732 GLU Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1152 THR Chi-restraints excluded: chain A residue 1178 SER Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain A residue 1209 ASP Chi-restraints excluded: chain B residue 681 VAL Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LYS Chi-restraints excluded: chain B residue 943 ASP Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 49 optimal weight: 2.9990 chunk 44 optimal weight: 2.9990 chunk 65 optimal weight: 0.9990 chunk 95 optimal weight: 0.9990 chunk 96 optimal weight: 3.9990 chunk 51 optimal weight: 10.0000 chunk 47 optimal weight: 0.7980 chunk 12 optimal weight: 4.9990 chunk 1 optimal weight: 2.9990 chunk 100 optimal weight: 0.7980 chunk 40 optimal weight: 0.0020 overall best weight: 0.7192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.176887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.140027 restraints weight = 8402.763| |-----------------------------------------------------------------------------| r_work (start): 0.3593 rms_B_bonded: 1.84 r_work: 0.3437 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.3303 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7711 moved from start: 0.1227 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8260 Z= 0.179 Angle : 0.469 5.538 11248 Z= 0.238 Chirality : 0.039 0.125 1346 Planarity : 0.005 0.049 1380 Dihedral : 3.417 16.912 1110 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 3.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 4.67 % Allowed : 18.34 % Favored : 76.99 % 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: 1.99 (0.27), residues: 1020 helix: 2.13 (0.20), residues: 700 sheet: None (None), residues: 0 loop : -0.50 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 795 HIS 0.002 0.001 HIS A1025 PHE 0.014 0.001 PHE B 822 TYR 0.006 0.001 TYR A1146 ARG 0.011 0.000 ARG B1203 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 103 time to evaluate : 0.863 Fit side-chains REVERT: A 817 ARG cc_start: 0.8034 (ttm110) cc_final: 0.7766 (ttp-110) REVERT: A 917 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7612 (tpp-160) REVERT: A 1063 MET cc_start: 0.8129 (OUTLIER) cc_final: 0.7776 (mtm) REVERT: A 1067 ILE cc_start: 0.3827 (OUTLIER) cc_final: 0.3332 (mt) REVERT: A 1206 GLN cc_start: 0.7930 (OUTLIER) cc_final: 0.7645 (tt0) REVERT: B 688 ASP cc_start: 0.6993 (OUTLIER) cc_final: 0.6534 (m-30) REVERT: B 917 ARG cc_start: 0.7547 (mtp180) cc_final: 0.7083 (tpp-160) REVERT: B 1203 ARG cc_start: 0.6144 (ttp-110) cc_final: 0.5207 (ptt-90) outliers start: 41 outliers final: 31 residues processed: 126 average time/residue: 1.3971 time to fit residues: 186.1194 Evaluate side-chains 133 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 97 time to evaluate : 0.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 732 GLU Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 998 ILE Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain A residue 1206 GLN Chi-restraints excluded: chain B residue 681 VAL Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 732 GLU Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LYS Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 939 MET Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 79 optimal weight: 2.9990 chunk 14 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 20 optimal weight: 1.9990 chunk 71 optimal weight: 0.5980 chunk 43 optimal weight: 0.9990 chunk 15 optimal weight: 0.8980 chunk 80 optimal weight: 0.0000 chunk 5 optimal weight: 0.3980 chunk 99 optimal weight: 0.6980 chunk 6 optimal weight: 2.9990 overall best weight: 0.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.178893 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.142157 restraints weight = 8444.894| |-----------------------------------------------------------------------------| r_work (start): 0.3614 rms_B_bonded: 1.87 r_work: 0.3462 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.3328 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3328 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7682 moved from start: 0.1374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 8260 Z= 0.154 Angle : 0.452 5.501 11248 Z= 0.229 Chirality : 0.038 0.123 1346 Planarity : 0.005 0.047 1380 Dihedral : 3.318 16.706 1110 Min Nonbonded Distance : 2.615 Molprobity Statistics. All-atom Clashscore : 2.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 3.76 % Allowed : 19.36 % Favored : 76.88 % 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: 2.15 (0.27), residues: 1020 helix: 2.25 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.47 (0.34), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 795 HIS 0.003 0.001 HIS B1156 PHE 0.013 0.001 PHE A 822 TYR 0.006 0.001 TYR B1146 ARG 0.009 0.000 ARG B1203 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 100 time to evaluate : 1.096 Fit side-chains REVERT: A 917 ARG cc_start: 0.8130 (OUTLIER) cc_final: 0.7609 (tpp-160) REVERT: A 1063 MET cc_start: 0.8145 (OUTLIER) cc_final: 0.7799 (mtm) REVERT: A 1067 ILE cc_start: 0.3822 (OUTLIER) cc_final: 0.3340 (mt) REVERT: A 1198 ARG cc_start: 0.7514 (mmm160) cc_final: 0.7282 (mtt180) REVERT: A 1206 GLN cc_start: 0.7943 (tp-100) cc_final: 0.7682 (tt0) REVERT: B 688 ASP cc_start: 0.7061 (OUTLIER) cc_final: 0.6655 (m-30) REVERT: B 917 ARG cc_start: 0.7539 (mtp180) cc_final: 0.7112 (tpp-160) REVERT: B 1203 ARG cc_start: 0.6120 (ttp-110) cc_final: 0.5189 (ptt-90) outliers start: 33 outliers final: 23 residues processed: 122 average time/residue: 1.4110 time to fit residues: 181.9120 Evaluate side-chains 129 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 102 time to evaluate : 0.919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1178 SER Chi-restraints excluded: chain A residue 1186 LEU Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 688 ASP Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 845 LYS Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1168 LEU Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 88 optimal weight: 4.9990 chunk 59 optimal weight: 1.9990 chunk 1 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 12 optimal weight: 5.9990 chunk 28 optimal weight: 8.9990 chunk 89 optimal weight: 2.9990 chunk 70 optimal weight: 0.9990 chunk 57 optimal weight: 0.8980 chunk 85 optimal weight: 3.9990 chunk 93 optimal weight: 1.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN B1140 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.171595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.139366 restraints weight = 8561.984| |-----------------------------------------------------------------------------| r_work (start): 0.3491 rms_B_bonded: 1.79 r_work: 0.3291 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.3157 rms_B_bonded: 3.81 restraints_weight: 0.2500 r_work (final): 0.3157 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7706 moved from start: 0.1421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 8260 Z= 0.306 Angle : 0.558 5.726 11248 Z= 0.283 Chirality : 0.043 0.134 1346 Planarity : 0.006 0.050 1380 Dihedral : 3.710 16.467 1110 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 4.10 % Allowed : 19.13 % Favored : 76.77 % 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: 1.48 (0.26), residues: 1020 helix: 1.73 (0.20), residues: 702 sheet: None (None), residues: 0 loop : -0.69 (0.33), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 795 HIS 0.002 0.001 HIS A1025 PHE 0.016 0.002 PHE B 822 TYR 0.010 0.002 TYR B 856 ARG 0.009 0.000 ARG B 817 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 108 time to evaluate : 0.887 Fit side-chains REVERT: A 705 HIS cc_start: 0.7776 (t-90) cc_final: 0.7501 (t-90) REVERT: A 817 ARG cc_start: 0.8046 (ttm110) cc_final: 0.7794 (ttp-110) REVERT: A 917 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7511 (tpp-160) REVERT: A 943 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7458 (t70) REVERT: A 1063 MET cc_start: 0.8122 (OUTLIER) cc_final: 0.7787 (mtm) REVERT: A 1067 ILE cc_start: 0.3850 (OUTLIER) cc_final: 0.3353 (mt) REVERT: A 1126 GLN cc_start: 0.7641 (mt0) cc_final: 0.7323 (mt0) REVERT: A 1198 ARG cc_start: 0.7373 (mmm160) cc_final: 0.7122 (mtt180) REVERT: A 1206 GLN cc_start: 0.7884 (tp-100) cc_final: 0.7641 (tt0) REVERT: B 705 HIS cc_start: 0.7878 (t-90) cc_final: 0.7489 (t-90) REVERT: B 917 ARG cc_start: 0.7630 (mtp180) cc_final: 0.7066 (tpp-160) REVERT: B 1203 ARG cc_start: 0.6074 (ttp-110) cc_final: 0.5129 (ptt-90) outliers start: 36 outliers final: 25 residues processed: 129 average time/residue: 1.3995 time to fit residues: 190.5892 Evaluate side-chains 130 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 101 time to evaluate : 0.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 706 SER Chi-restraints excluded: chain A residue 732 GLU Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 917 ARG Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1076 GLN Chi-restraints excluded: chain A residue 1152 THR Chi-restraints excluded: chain A residue 1178 SER Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 732 GLU Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 961 SER Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1186 LEU Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 66 optimal weight: 0.8980 chunk 92 optimal weight: 2.9990 chunk 84 optimal weight: 3.9990 chunk 23 optimal weight: 0.5980 chunk 14 optimal weight: 0.9990 chunk 99 optimal weight: 0.6980 chunk 8 optimal weight: 0.0870 chunk 35 optimal weight: 1.9990 chunk 15 optimal weight: 0.7980 chunk 77 optimal weight: 0.3980 chunk 45 optimal weight: 0.5980 overall best weight: 0.4758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.168626 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.132487 restraints weight = 8618.285| |-----------------------------------------------------------------------------| r_work (start): 0.3410 rms_B_bonded: 1.86 r_work: 0.3253 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3110 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.1448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8260 Z= 0.156 Angle : 0.467 5.508 11248 Z= 0.237 Chirality : 0.039 0.123 1346 Planarity : 0.005 0.046 1380 Dihedral : 3.434 17.869 1110 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 2.51 % Allowed : 20.62 % Favored : 76.88 % 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: 1.94 (0.27), residues: 1020 helix: 2.13 (0.20), residues: 700 sheet: None (None), residues: 0 loop : -0.63 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 795 HIS 0.002 0.001 HIS A1025 PHE 0.014 0.001 PHE A 822 TYR 0.007 0.001 TYR A 789 ARG 0.008 0.000 ARG B1203 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2040 Ramachandran restraints generated. 1020 Oldfield, 0 Emsley, 1020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 99 time to evaluate : 0.867 Fit side-chains REVERT: A 817 ARG cc_start: 0.7957 (ttm110) cc_final: 0.7722 (ttp-110) REVERT: A 1063 MET cc_start: 0.8008 (OUTLIER) cc_final: 0.7673 (mtm) REVERT: A 1067 ILE cc_start: 0.3769 (OUTLIER) cc_final: 0.3333 (mt) REVERT: A 1198 ARG cc_start: 0.7285 (mmm160) cc_final: 0.7019 (mtt180) REVERT: A 1206 GLN cc_start: 0.7832 (tp-100) cc_final: 0.7599 (tt0) REVERT: B 917 ARG cc_start: 0.7515 (mtp180) cc_final: 0.6977 (tpp-160) REVERT: B 1203 ARG cc_start: 0.5957 (ttp-110) cc_final: 0.5074 (ptt-90) outliers start: 22 outliers final: 18 residues processed: 116 average time/residue: 1.3505 time to fit residues: 165.6066 Evaluate side-chains 125 residues out of total 878 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 105 time to evaluate : 0.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 738 MET Chi-restraints excluded: chain A residue 750 LEU Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 804 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 823 THR Chi-restraints excluded: chain A residue 833 LEU Chi-restraints excluded: chain A residue 943 ASP Chi-restraints excluded: chain A residue 999 LEU Chi-restraints excluded: chain A residue 1063 MET Chi-restraints excluded: chain A residue 1067 ILE Chi-restraints excluded: chain A residue 1178 SER Chi-restraints excluded: chain A residue 1195 LEU Chi-restraints excluded: chain B residue 706 SER Chi-restraints excluded: chain B residue 804 VAL Chi-restraints excluded: chain B residue 805 LEU Chi-restraints excluded: chain B residue 999 LEU Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1178 SER Chi-restraints excluded: chain B residue 1195 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 99 optimal weight: 0.5980 chunk 17 optimal weight: 0.8980 chunk 71 optimal weight: 1.9990 chunk 15 optimal weight: 1.9990 chunk 57 optimal weight: 0.0170 chunk 27 optimal weight: 0.6980 chunk 1 optimal weight: 0.9990 chunk 79 optimal weight: 4.9990 chunk 67 optimal weight: 1.9990 chunk 12 optimal weight: 2.9990 chunk 36 optimal weight: 0.5980 overall best weight: 0.5618 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1076 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.166794 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.130525 restraints weight = 8646.979| |-----------------------------------------------------------------------------| r_work (start): 0.3412 rms_B_bonded: 1.81 r_work: 0.3258 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3117 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.3117 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7526 moved from start: 0.1450 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8260 Z= 0.163 Angle : 0.463 5.516 11248 Z= 0.234 Chirality : 0.039 0.124 1346 Planarity : 0.005 0.047 1380 Dihedral : 3.361 16.255 1110 Min Nonbonded Distance : 2.614 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 3.08 % Allowed : 20.16 % Favored : 76.77 % 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: 2.06 (0.27), residues: 1020 helix: 2.21 (0.20), residues: 700 sheet: None (None), residues: 0 loop : -0.57 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 795 HIS 0.002 0.000 HIS A1025 PHE 0.014 0.001 PHE B 822 TYR 0.007 0.001 TYR A 844 ARG 0.008 0.000 ARG B1203 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6489.78 seconds wall clock time: 115 minutes 1.55 seconds (6901.55 seconds total)