Starting phenix.real_space_refine on Tue Mar 3 15:55:05 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076.map" model { file = "/net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7sf7_25076/03_2026/7sf7_25076_neut.cif" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.018 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 47 5.16 5 C 4354 2.51 5 N 1146 2.21 5 O 1229 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.00s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 6776 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 2175 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2175 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 4, 'TRANS': 270} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 2, 'GLN:plan1': 1, 'GLU:plan': 4} Unresolved non-hydrogen planarities: 26 Chain: "B" Number of atoms: 1681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1681 Classifications: {'peptide': 213} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 3, 'TRANS': 209} Chain breaks: 1 Unresolved non-hydrogen bonds: 91 Unresolved non-hydrogen angles: 112 Unresolved non-hydrogen dihedrals: 77 Planarities with less than four sites: {'ASP:plan': 3, 'ARG:plan': 6, 'TRP:plan': 1, 'ASN:plan1': 2, 'GLU:plan': 2, 'GLN:plan1': 3} Unresolved non-hydrogen planarities: 74 Chain: "C" Number of atoms: 2551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2551 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 4, 'ARG:plan': 2, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 37 Chain: "D" Number of atoms: 366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 366 Classifications: {'peptide': 53} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 4, 'TRANS': 48} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 48 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 1, 'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "A" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Time building chain proxies: 1.57, per 1000 atoms: 0.23 Number of scatterers: 6776 At special positions: 0 Unit cell: (85.21, 112.477, 119.294, 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 47 16.00 O 1229 8.00 N 1146 7.00 C 4354 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 927 " - pdb=" SG CYS A 999 " distance=2.02 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: 0.53 Conformation dependent library (CDL) restraints added in 248.9 milliseconds 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1662 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 8 sheets defined 38.5% alpha, 16.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.25 Creating SS restraints... Processing helix chain 'A' and resid 859 through 879 removed outlier: 3.892A pdb=" N LEU A 863 " --> pdb=" O VAL A 859 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE A 867 " --> pdb=" O LEU A 863 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR A 868 " --> pdb=" O LEU A 864 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL A 877 " --> pdb=" O LEU A 873 " (cutoff:3.500A) Processing helix chain 'A' and resid 880 through 889 removed outlier: 3.721A pdb=" N PHE A 884 " --> pdb=" O LEU A 880 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR A 885 " --> pdb=" O ILE A 881 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE A 889 " --> pdb=" O THR A 885 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 917 Processing helix chain 'A' and resid 923 through 957 removed outlier: 3.576A pdb=" N VAL A 929 " --> pdb=" O ILE A 925 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ALA A 941 " --> pdb=" O PHE A 937 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE A 942 " --> pdb=" O PHE A 938 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU A 948 " --> pdb=" O TRP A 944 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY A 949 " --> pdb=" O MET A 945 " (cutoff:3.500A) Processing helix chain 'A' and resid 968 through 975 Processing helix chain 'A' and resid 976 through 989 removed outlier: 3.792A pdb=" N VAL A 982 " --> pdb=" O PRO A 978 " (cutoff:3.500A) Processing helix chain 'A' and resid 1008 through 1038 removed outlier: 3.650A pdb=" N GLY A1013 " --> pdb=" O TRP A1009 " (cutoff:3.500A) Proline residue: A1014 - end of helix removed outlier: 3.568A pdb=" N ILE A1024 " --> pdb=" O MET A1020 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR A1037 " --> pdb=" O MET A1033 " (cutoff:3.500A) Processing helix chain 'A' and resid 1048 through 1052 Processing helix chain 'A' and resid 1053 through 1058 removed outlier: 4.022A pdb=" N ALA A1057 " --> pdb=" O TRP A1053 " (cutoff:3.500A) Processing helix chain 'A' and resid 1059 through 1065 removed outlier: 4.001A pdb=" N LEU A1063 " --> pdb=" O ALA A1059 " (cutoff:3.500A) Processing helix chain 'A' and resid 1066 through 1073 removed outlier: 3.727A pdb=" N ALA A1069 " --> pdb=" O LEU A1066 " (cutoff:3.500A) Processing helix chain 'A' and resid 1080 through 1090 removed outlier: 3.826A pdb=" N LEU A1085 " --> pdb=" O ILE A1081 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N PHE A1086 " --> pdb=" O MET A1082 " (cutoff:3.500A) Processing helix chain 'A' and resid 1092 through 1102 removed outlier: 4.035A pdb=" N PHE A1096 " --> pdb=" O LEU A1092 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N HIS A1101 " --> pdb=" O ILE A1097 " (cutoff:3.500A) Processing helix chain 'A' and resid 1105 through 1116 removed outlier: 3.537A pdb=" N CYS A1115 " --> pdb=" O GLU A1111 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 11 Processing helix chain 'B' and resid 12 through 25 removed outlier: 3.559A pdb=" N ASP B 20 " --> pdb=" O SER B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 26 through 31 removed outlier: 3.727A pdb=" N VAL B 30 " --> pdb=" O GLU B 26 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS B 31 " --> pdb=" O LYS B 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 26 through 31' Processing helix chain 'B' and resid 45 through 52 Processing helix chain 'B' and resid 114 through 116 No H-bonds generated for 'chain 'B' and resid 114 through 116' Processing helix chain 'B' and resid 117 through 130 removed outlier: 3.623A pdb=" N SER B 121 " --> pdb=" O ARG B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 185 removed outlier: 3.653A pdb=" N VAL B 175 " --> pdb=" O CYS B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 227 removed outlier: 3.845A pdb=" N ASP B 217 " --> pdb=" O ARG B 213 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 218 " --> pdb=" O ASP B 214 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ILE B 219 " --> pdb=" O VAL B 215 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASP B 222 " --> pdb=" O THR B 218 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N LYS B 225 " --> pdb=" O HIS B 221 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN B 226 " --> pdb=" O ASP B 222 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B 227 " --> pdb=" O ASN B 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 4 through 13 Processing helix chain 'C' and resid 21 through 25 removed outlier: 3.605A pdb=" N ALA C 24 " --> pdb=" O ALA C 21 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N CYS C 25 " --> pdb=" O ARG C 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 21 through 25' Processing helix chain 'C' and resid 29 through 35 removed outlier: 4.110A pdb=" N ILE C 33 " --> pdb=" O THR C 29 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 22 Processing helix chain 'D' and resid 29 through 44 removed outlier: 4.055A pdb=" N ASP D 36 " --> pdb=" O LYS D 32 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N LEU D 37 " --> pdb=" O ALA D 33 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N MET D 38 " --> pdb=" O ALA D 34 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU D 42 " --> pdb=" O MET D 38 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 70 through 75 removed outlier: 3.678A pdb=" N VAL B 34 " --> pdb=" O PRO B 80 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL B 84 " --> pdb=" O ILE B 36 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N LYS B 35 " --> pdb=" O SER B 105 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N LEU B 107 " --> pdb=" O LYS B 35 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N LEU B 37 " --> pdb=" O LEU B 107 " (cutoff:3.500A) removed outlier: 7.768A pdb=" N LEU B 109 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N LEU B 39 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N ILE B 139 " --> pdb=" O TYR B 196 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N HIS B 198 " --> pdb=" O ILE B 139 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N LEU B 141 " --> pdb=" O HIS B 198 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 47 through 51 removed outlier: 3.816A pdb=" N ARG C 49 " --> pdb=" O ILE C 338 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 58 through 62 removed outlier: 4.148A pdb=" N ALA C 60 " --> pdb=" O ALA C 73 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER C 72 " --> pdb=" O ILE C 80 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE C 80 " --> pdb=" O SER C 72 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N SER C 74 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N HIS C 91 " --> pdb=" O ILE C 81 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 100 through 103 removed outlier: 6.990A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N GLY C 116 " --> pdb=" O ILE C 120 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N ILE C 120 " --> pdb=" O GLY C 116 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N ASN C 125 " --> pdb=" O VAL C 135 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N VAL C 135 " --> pdb=" O ASN C 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 146 through 153 removed outlier: 3.693A pdb=" N CYS C 148 " --> pdb=" O SER C 160 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N GLN C 156 " --> pdb=" O LEU C 152 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE C 157 " --> pdb=" O TRP C 169 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N THR C 165 " --> pdb=" O SER C 161 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N THR C 178 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ASP C 170 " --> pdb=" O GLN C 176 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N GLN C 176 " --> pdb=" O ASP C 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 190 through 192 removed outlier: 4.044A pdb=" N GLN C 220 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ASP C 212 " --> pdb=" O CYS C 218 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N CYS C 218 " --> pdb=" O ASP C 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 229 through 232 removed outlier: 6.953A pdb=" N GLY C 244 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE C 232 " --> pdb=" O ALA C 242 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N ALA C 242 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N MET C 262 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N ASP C 254 " --> pdb=" O GLU C 260 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N GLU C 260 " --> pdb=" O ASP C 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 273 through 277 removed outlier: 6.794A pdb=" N GLY C 288 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N VAL C 276 " --> pdb=" O LEU C 286 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N LEU C 286 " --> pdb=" O VAL C 276 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N CYS C 294 " --> pdb=" O VAL C 307 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N VAL C 307 " --> pdb=" O CYS C 294 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL C 296 " --> pdb=" O ALA C 305 " (cutoff:3.500A) 263 hydrogen bonds defined for protein. 750 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: 0.92 Time building geometry restraints manager: 0.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 1215 1.33 - 1.45: 1780 1.45 - 1.57: 3852 1.57 - 1.69: 0 1.69 - 1.81: 65 Bond restraints: 6912 Sorted by residual: bond pdb=" N ILE A 918 " pdb=" CA ILE A 918 " ideal model delta sigma weight residual 1.457 1.511 -0.055 1.07e-02 8.73e+03 2.62e+01 bond pdb=" N ASP A 989 " pdb=" CA ASP A 989 " ideal model delta sigma weight residual 1.459 1.507 -0.047 1.20e-02 6.94e+03 1.57e+01 bond pdb=" N VAL A1023 " pdb=" CA VAL A1023 " ideal model delta sigma weight residual 1.460 1.497 -0.036 1.19e-02 7.06e+03 9.37e+00 bond pdb=" N SER A 962 " pdb=" CA SER A 962 " ideal model delta sigma weight residual 1.454 1.491 -0.037 1.21e-02 6.83e+03 9.36e+00 bond pdb=" N ILE A1050 " pdb=" CA ILE A1050 " ideal model delta sigma weight residual 1.461 1.497 -0.035 1.17e-02 7.31e+03 9.19e+00 ... (remaining 6907 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.93: 9033 1.93 - 3.87: 281 3.87 - 5.80: 55 5.80 - 7.74: 7 7.74 - 9.67: 3 Bond angle restraints: 9379 Sorted by residual: angle pdb=" N ILE A1008 " pdb=" CA ILE A1008 " pdb=" C ILE A1008 " ideal model delta sigma weight residual 112.80 104.27 8.53 1.15e+00 7.56e-01 5.50e+01 angle pdb=" C TYR A1006 " pdb=" N PHE A1007 " pdb=" CA PHE A1007 " ideal model delta sigma weight residual 122.60 112.93 9.67 1.56e+00 4.11e-01 3.84e+01 angle pdb=" CA PHE A1086 " pdb=" CB PHE A1086 " pdb=" CG PHE A1086 " ideal model delta sigma weight residual 113.80 119.02 -5.22 1.00e+00 1.00e+00 2.73e+01 angle pdb=" N ALA A1083 " pdb=" CA ALA A1083 " pdb=" C ALA A1083 " ideal model delta sigma weight residual 113.50 107.89 5.61 1.23e+00 6.61e-01 2.08e+01 angle pdb=" N PHE A 844 " pdb=" CA PHE A 844 " pdb=" C PHE A 844 " ideal model delta sigma weight residual 114.31 108.50 5.81 1.29e+00 6.01e-01 2.03e+01 ... (remaining 9374 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.75: 3602 14.75 - 29.50: 345 29.50 - 44.25: 98 44.25 - 59.00: 18 59.00 - 73.75: 3 Dihedral angle restraints: 4066 sinusoidal: 1506 harmonic: 2560 Sorted by residual: dihedral pdb=" CA PHE C 234 " pdb=" C PHE C 234 " pdb=" N PHE C 235 " pdb=" CA PHE C 235 " ideal model delta harmonic sigma weight residual 180.00 158.61 21.39 0 5.00e+00 4.00e-02 1.83e+01 dihedral pdb=" CA ASP A 857 " pdb=" C ASP A 857 " pdb=" N ALA A 858 " pdb=" CA ALA A 858 " ideal model delta harmonic sigma weight residual -180.00 -162.40 -17.60 0 5.00e+00 4.00e-02 1.24e+01 dihedral pdb=" CA PRO A1042 " pdb=" C PRO A1042 " pdb=" N GLU A1043 " pdb=" CA GLU A1043 " ideal model delta harmonic sigma weight residual 180.00 162.78 17.22 0 5.00e+00 4.00e-02 1.19e+01 ... (remaining 4063 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 820 0.049 - 0.098: 202 0.098 - 0.146: 61 0.146 - 0.195: 10 0.195 - 0.244: 4 Chirality restraints: 1097 Sorted by residual: chirality pdb=" CA GLU A 958 " pdb=" N GLU A 958 " pdb=" C GLU A 958 " pdb=" CB GLU A 958 " both_signs ideal model delta sigma weight residual False 2.51 2.75 -0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" CB ILE A 918 " pdb=" CA ILE A 918 " pdb=" CG1 ILE A 918 " pdb=" CG2 ILE A 918 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.35e+00 chirality pdb=" CB VAL A 998 " pdb=" CA VAL A 998 " pdb=" CG1 VAL A 998 " pdb=" CG2 VAL A 998 " both_signs ideal model delta sigma weight residual False -2.63 -2.41 -0.21 2.00e-01 2.50e+01 1.15e+00 ... (remaining 1094 not shown) Planarity restraints: 1179 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL A 988 " 0.017 2.00e-02 2.50e+03 3.29e-02 1.08e+01 pdb=" C VAL A 988 " -0.057 2.00e-02 2.50e+03 pdb=" O VAL A 988 " 0.021 2.00e-02 2.50e+03 pdb=" N ASP A 989 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A1005 " -0.014 2.00e-02 2.50e+03 2.65e-02 7.05e+00 pdb=" C THR A1005 " 0.046 2.00e-02 2.50e+03 pdb=" O THR A1005 " -0.016 2.00e-02 2.50e+03 pdb=" N TYR A1006 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY A 917 " -0.011 2.00e-02 2.50e+03 2.00e-02 4.00e+00 pdb=" C GLY A 917 " 0.035 2.00e-02 2.50e+03 pdb=" O GLY A 917 " -0.012 2.00e-02 2.50e+03 pdb=" N ILE A 918 " -0.012 2.00e-02 2.50e+03 ... (remaining 1176 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.77: 1143 2.77 - 3.30: 5965 3.30 - 3.83: 9934 3.83 - 4.37: 11555 4.37 - 4.90: 20562 Nonbonded interactions: 49159 Sorted by model distance: nonbonded pdb=" ND1 HIS C 142 " pdb=" OG SER C 161 " model vdw 2.234 3.120 nonbonded pdb=" OG1 THR A 885 " pdb=" OH TYR A1112 " model vdw 2.258 3.040 nonbonded pdb=" NH1 ARG C 197 " pdb=" OD1 ASP C 212 " model vdw 2.272 3.120 nonbonded pdb=" NZ LYS B 46 " pdb=" OD1 ASP B 85 " model vdw 2.293 3.120 nonbonded pdb=" ND2 ASN B 43 " pdb=" OD2 ASP B 111 " model vdw 2.323 3.120 ... (remaining 49154 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.980 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: 0.130 Check model and map are aligned: 0.020 Set scattering table: 0.030 Process input model: 7.310 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.010 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:7.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7031 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 : 0.005 0.055 6913 Z= 0.317 Angle : 0.780 9.671 9381 Z= 0.520 Chirality : 0.050 0.244 1097 Planarity : 0.004 0.036 1179 Dihedral : 12.922 73.752 2401 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.48 % Favored : 92.52 % Rotamer: Outliers : 0.56 % Allowed : 1.41 % Favored : 98.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.73 (0.29), residues: 869 helix: -0.16 (0.30), residues: 326 sheet: -0.10 (0.41), residues: 161 loop : -2.54 (0.30), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 32 TYR 0.032 0.002 TYR A1006 PHE 0.026 0.002 PHE A1086 TRP 0.028 0.002 TRP A1000 HIS 0.008 0.001 HIS A 964 Details of bonding type rmsd covalent geometry : bond 0.00454 ( 6912) covalent geometry : angle 0.77953 ( 9379) SS BOND : bond 0.01184 ( 1) SS BOND : angle 2.16164 ( 2) hydrogen bonds : bond 0.17892 ( 263) hydrogen bonds : angle 5.75463 ( 750) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 131 time to evaluate : 0.253 Fit side-chains revert: symmetry clash REVERT: A 1030 LEU cc_start: 0.8171 (mp) cc_final: 0.7971 (mt) REVERT: A 1084 TYR cc_start: 0.7572 (OUTLIER) cc_final: 0.6495 (m-80) REVERT: B 139 ILE cc_start: 0.8563 (mm) cc_final: 0.8341 (mp) REVERT: C 258 ASP cc_start: 0.7315 (t0) cc_final: 0.6885 (t0) outliers start: 4 outliers final: 2 residues processed: 133 average time/residue: 0.4044 time to fit residues: 57.5646 Evaluate side-chains 117 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 114 time to evaluate : 0.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1084 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 49 optimal weight: 5.9990 chunk 53 optimal weight: 0.3980 chunk 5 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 65 optimal weight: 0.6980 chunk 62 optimal weight: 1.9990 chunk 51 optimal weight: 0.0980 chunk 38 optimal weight: 0.0060 chunk 61 optimal weight: 0.7980 chunk 45 optimal weight: 2.9990 chunk 74 optimal weight: 2.9990 overall best weight: 0.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 843 ASN A 919 ASN B 144 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.154125 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.134080 restraints weight = 9899.858| |-----------------------------------------------------------------------------| r_work (start): 0.3813 rms_B_bonded: 2.24 r_work: 0.3714 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.3568 rms_B_bonded: 4.49 restraints_weight: 0.2500 r_work (final): 0.3568 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7486 moved from start: 0.1365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6913 Z= 0.134 Angle : 0.548 7.416 9381 Z= 0.299 Chirality : 0.043 0.164 1097 Planarity : 0.003 0.033 1179 Dihedral : 5.164 53.778 943 Min Nonbonded Distance : 2.530 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.02 % Favored : 92.98 % Rotamer: Outliers : 3.10 % Allowed : 9.31 % Favored : 87.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.46 (0.29), residues: 869 helix: 0.14 (0.31), residues: 333 sheet: -0.14 (0.40), residues: 173 loop : -2.49 (0.31), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 134 TYR 0.012 0.001 TYR A1006 PHE 0.012 0.001 PHE C 241 TRP 0.017 0.001 TRP A1000 HIS 0.003 0.001 HIS C 183 Details of bonding type rmsd covalent geometry : bond 0.00290 ( 6912) covalent geometry : angle 0.54583 ( 9379) SS BOND : bond 0.00448 ( 1) SS BOND : angle 3.11585 ( 2) hydrogen bonds : bond 0.05664 ( 263) hydrogen bonds : angle 4.38659 ( 750) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 121 time to evaluate : 0.248 Fit side-chains REVERT: B 83 MET cc_start: 0.8165 (OUTLIER) cc_final: 0.7965 (tpp) REVERT: B 111 ASP cc_start: 0.7338 (p0) cc_final: 0.7138 (p0) REVERT: B 114 ASP cc_start: 0.7336 (m-30) cc_final: 0.7073 (p0) REVERT: B 139 ILE cc_start: 0.8828 (mm) cc_final: 0.8608 (mp) REVERT: B 152 LYS cc_start: 0.7064 (OUTLIER) cc_final: 0.6804 (tptt) REVERT: C 175 GLN cc_start: 0.8644 (mt0) cc_final: 0.8428 (mt0) REVERT: C 258 ASP cc_start: 0.7899 (t0) cc_final: 0.7542 (t0) REVERT: C 262 MET cc_start: 0.6526 (OUTLIER) cc_final: 0.6313 (mpt) REVERT: C 298 ASP cc_start: 0.7545 (p0) cc_final: 0.7097 (p0) outliers start: 22 outliers final: 10 residues processed: 130 average time/residue: 0.3853 time to fit residues: 53.8584 Evaluate side-chains 126 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 113 time to evaluate : 0.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 848 MET Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 83 MET Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 40 optimal weight: 0.0020 chunk 22 optimal weight: 0.9980 chunk 10 optimal weight: 0.9980 chunk 72 optimal weight: 3.9990 chunk 78 optimal weight: 0.5980 chunk 43 optimal weight: 0.9980 chunk 58 optimal weight: 1.9990 chunk 79 optimal weight: 2.9990 chunk 24 optimal weight: 0.6980 chunk 62 optimal weight: 1.9990 chunk 53 optimal weight: 0.6980 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 156 GLN C 225 HIS C 266 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.151633 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.131414 restraints weight = 9790.849| |-----------------------------------------------------------------------------| r_work (start): 0.3780 rms_B_bonded: 2.20 r_work: 0.3678 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3531 rms_B_bonded: 4.42 restraints_weight: 0.2500 r_work (final): 0.3531 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7541 moved from start: 0.1742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 6913 Z= 0.171 Angle : 0.572 8.835 9381 Z= 0.313 Chirality : 0.043 0.159 1097 Planarity : 0.003 0.034 1179 Dihedral : 4.876 46.618 941 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.94 % Favored : 92.06 % Rotamer: Outliers : 3.24 % Allowed : 12.41 % Favored : 84.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.42 (0.29), residues: 869 helix: 0.15 (0.31), residues: 334 sheet: -0.08 (0.39), residues: 174 loop : -2.47 (0.31), residues: 361 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 134 TYR 0.020 0.002 TYR A1006 PHE 0.025 0.002 PHE A 908 TRP 0.015 0.001 TRP A1000 HIS 0.006 0.001 HIS C 183 Details of bonding type rmsd covalent geometry : bond 0.00387 ( 6912) covalent geometry : angle 0.57087 ( 9379) SS BOND : bond 0.00027 ( 1) SS BOND : angle 2.76011 ( 2) hydrogen bonds : bond 0.06516 ( 263) hydrogen bonds : angle 4.39010 ( 750) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 111 time to evaluate : 0.295 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1055 ILE cc_start: 0.8015 (mp) cc_final: 0.7666 (tp) REVERT: B 111 ASP cc_start: 0.7330 (p0) cc_final: 0.7047 (p0) REVERT: B 114 ASP cc_start: 0.7368 (m-30) cc_final: 0.7099 (p0) REVERT: B 139 ILE cc_start: 0.8825 (mm) cc_final: 0.8608 (mp) REVERT: B 152 LYS cc_start: 0.6970 (OUTLIER) cc_final: 0.6747 (tptt) REVERT: C 153 ASP cc_start: 0.8006 (p0) cc_final: 0.7778 (p0) REVERT: C 175 GLN cc_start: 0.8655 (mt0) cc_final: 0.8413 (mt0) REVERT: C 258 ASP cc_start: 0.7933 (t0) cc_final: 0.7522 (t0) REVERT: C 262 MET cc_start: 0.6638 (OUTLIER) cc_final: 0.6383 (mpt) REVERT: C 297 TRP cc_start: 0.8542 (OUTLIER) cc_final: 0.7967 (m-90) REVERT: C 298 ASP cc_start: 0.7500 (p0) cc_final: 0.7034 (p0) outliers start: 23 outliers final: 13 residues processed: 121 average time/residue: 0.3645 time to fit residues: 47.5564 Evaluate side-chains 125 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 109 time to evaluate : 0.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 927 CYS Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 46 optimal weight: 0.9990 chunk 85 optimal weight: 2.9990 chunk 13 optimal weight: 0.9990 chunk 10 optimal weight: 0.3980 chunk 78 optimal weight: 2.9990 chunk 65 optimal weight: 0.9990 chunk 42 optimal weight: 1.9990 chunk 69 optimal weight: 0.1980 chunk 76 optimal weight: 2.9990 chunk 54 optimal weight: 0.8980 chunk 75 optimal weight: 0.6980 overall best weight: 0.6382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 183 HIS C 268 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.151114 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.130736 restraints weight = 9928.886| |-----------------------------------------------------------------------------| r_work (start): 0.3768 rms_B_bonded: 2.23 r_work: 0.3664 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.3516 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.3516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.1962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 6913 Z= 0.178 Angle : 0.570 9.851 9381 Z= 0.311 Chirality : 0.043 0.151 1097 Planarity : 0.003 0.033 1179 Dihedral : 4.895 45.063 941 Min Nonbonded Distance : 2.322 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.36 % Favored : 92.64 % Rotamer: Outliers : 4.23 % Allowed : 14.67 % Favored : 81.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.44 (0.29), residues: 869 helix: 0.09 (0.31), residues: 338 sheet: 0.01 (0.40), residues: 172 loop : -2.50 (0.30), residues: 359 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 197 TYR 0.020 0.002 TYR A1031 PHE 0.025 0.002 PHE A 908 TRP 0.014 0.002 TRP A1000 HIS 0.006 0.001 HIS C 183 Details of bonding type rmsd covalent geometry : bond 0.00404 ( 6912) covalent geometry : angle 0.56867 ( 9379) SS BOND : bond 0.00056 ( 1) SS BOND : angle 2.54850 ( 2) hydrogen bonds : bond 0.06548 ( 263) hydrogen bonds : angle 4.33995 ( 750) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 113 time to evaluate : 0.195 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1006 TYR cc_start: 0.8282 (OUTLIER) cc_final: 0.7924 (m-80) REVERT: A 1055 ILE cc_start: 0.8031 (mp) cc_final: 0.7712 (tp) REVERT: B 111 ASP cc_start: 0.7339 (p0) cc_final: 0.7026 (p0) REVERT: B 114 ASP cc_start: 0.7392 (m-30) cc_final: 0.7119 (p0) REVERT: B 139 ILE cc_start: 0.8830 (mm) cc_final: 0.8613 (mp) REVERT: C 175 GLN cc_start: 0.8655 (mt0) cc_final: 0.8415 (mt0) REVERT: C 258 ASP cc_start: 0.7916 (t0) cc_final: 0.7489 (t0) REVERT: C 262 MET cc_start: 0.6730 (OUTLIER) cc_final: 0.6477 (mpt) REVERT: C 297 TRP cc_start: 0.8574 (OUTLIER) cc_final: 0.7986 (m-90) REVERT: C 298 ASP cc_start: 0.7524 (p0) cc_final: 0.7100 (p0) outliers start: 30 outliers final: 16 residues processed: 124 average time/residue: 0.3629 time to fit residues: 48.3170 Evaluate side-chains 126 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 107 time to evaluate : 0.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 848 MET Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 927 CYS Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 83 MET Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 16 optimal weight: 0.8980 chunk 84 optimal weight: 2.9990 chunk 67 optimal weight: 0.8980 chunk 19 optimal weight: 0.6980 chunk 70 optimal weight: 0.6980 chunk 61 optimal weight: 0.5980 chunk 65 optimal weight: 0.9980 chunk 45 optimal weight: 2.9990 chunk 27 optimal weight: 0.2980 chunk 75 optimal weight: 0.5980 chunk 64 optimal weight: 0.5980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4037 r_free = 0.4037 target = 0.151454 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.131107 restraints weight = 9908.615| |-----------------------------------------------------------------------------| r_work (start): 0.3772 rms_B_bonded: 2.22 r_work: 0.3669 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.3523 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3523 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.2043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6913 Z= 0.161 Angle : 0.548 7.151 9381 Z= 0.303 Chirality : 0.043 0.139 1097 Planarity : 0.003 0.034 1179 Dihedral : 4.844 44.995 941 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.94 % Favored : 92.06 % Rotamer: Outliers : 4.23 % Allowed : 16.22 % Favored : 79.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.35 (0.29), residues: 869 helix: 0.21 (0.31), residues: 332 sheet: 0.03 (0.40), residues: 174 loop : -2.47 (0.30), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 32 TYR 0.019 0.002 TYR A1031 PHE 0.026 0.002 PHE A 908 TRP 0.014 0.001 TRP A1000 HIS 0.004 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00361 ( 6912) covalent geometry : angle 0.54702 ( 9379) SS BOND : bond 0.00056 ( 1) SS BOND : angle 2.23775 ( 2) hydrogen bonds : bond 0.06246 ( 263) hydrogen bonds : angle 4.28808 ( 750) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 109 time to evaluate : 0.284 Fit side-chains revert: symmetry clash REVERT: A 1006 TYR cc_start: 0.8266 (OUTLIER) cc_final: 0.7917 (m-80) REVERT: A 1055 ILE cc_start: 0.8023 (mp) cc_final: 0.7725 (tp) REVERT: B 111 ASP cc_start: 0.7327 (p0) cc_final: 0.7005 (p0) REVERT: B 114 ASP cc_start: 0.7406 (m-30) cc_final: 0.7086 (p0) REVERT: B 139 ILE cc_start: 0.8821 (mm) cc_final: 0.8603 (mp) REVERT: C 175 GLN cc_start: 0.8654 (mt0) cc_final: 0.8409 (mt0) REVERT: C 258 ASP cc_start: 0.7907 (t0) cc_final: 0.7464 (t0) REVERT: C 262 MET cc_start: 0.6714 (OUTLIER) cc_final: 0.6465 (mpt) REVERT: C 297 TRP cc_start: 0.8568 (OUTLIER) cc_final: 0.7980 (m-90) REVERT: C 298 ASP cc_start: 0.7531 (p0) cc_final: 0.7119 (p0) outliers start: 30 outliers final: 19 residues processed: 124 average time/residue: 0.3612 time to fit residues: 48.4261 Evaluate side-chains 127 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 105 time to evaluate : 0.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 83 MET Chi-restraints excluded: chain B residue 99 CYS Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 17 optimal weight: 0.3980 chunk 39 optimal weight: 0.9980 chunk 7 optimal weight: 0.9990 chunk 72 optimal weight: 3.9990 chunk 41 optimal weight: 0.8980 chunk 48 optimal weight: 6.9990 chunk 32 optimal weight: 3.9990 chunk 70 optimal weight: 0.7980 chunk 21 optimal weight: 0.7980 chunk 71 optimal weight: 0.5980 chunk 13 optimal weight: 0.9980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.150550 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.130318 restraints weight = 9882.937| |-----------------------------------------------------------------------------| r_work (start): 0.3764 rms_B_bonded: 2.21 r_work: 0.3661 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3514 rms_B_bonded: 4.42 restraints_weight: 0.2500 r_work (final): 0.3514 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7565 moved from start: 0.2203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 6913 Z= 0.193 Angle : 0.594 8.248 9381 Z= 0.328 Chirality : 0.044 0.176 1097 Planarity : 0.003 0.036 1179 Dihedral : 5.067 50.672 941 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 4.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.06 % Favored : 91.94 % Rotamer: Outliers : 3.95 % Allowed : 17.91 % Favored : 78.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.35 (0.29), residues: 869 helix: 0.27 (0.31), residues: 328 sheet: 0.02 (0.40), residues: 174 loop : -2.49 (0.30), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 134 TYR 0.020 0.002 TYR A1006 PHE 0.027 0.002 PHE A 908 TRP 0.016 0.002 TRP A1000 HIS 0.005 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00446 ( 6912) covalent geometry : angle 0.58744 ( 9379) SS BOND : bond 0.00223 ( 1) SS BOND : angle 5.83246 ( 2) hydrogen bonds : bond 0.06811 ( 263) hydrogen bonds : angle 4.40987 ( 750) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 109 time to evaluate : 0.238 Fit side-chains REVERT: A 1006 TYR cc_start: 0.8301 (OUTLIER) cc_final: 0.7910 (m-80) REVERT: A 1055 ILE cc_start: 0.8047 (mp) cc_final: 0.7770 (tp) REVERT: B 111 ASP cc_start: 0.7356 (p0) cc_final: 0.7000 (p0) REVERT: B 114 ASP cc_start: 0.7414 (m-30) cc_final: 0.7105 (p0) REVERT: B 139 ILE cc_start: 0.8824 (mm) cc_final: 0.8610 (mp) REVERT: C 175 GLN cc_start: 0.8679 (mt0) cc_final: 0.8449 (mt0) REVERT: C 258 ASP cc_start: 0.7891 (t0) cc_final: 0.7466 (t0) REVERT: C 262 MET cc_start: 0.6678 (OUTLIER) cc_final: 0.6435 (mpt) REVERT: C 298 ASP cc_start: 0.7545 (p0) cc_final: 0.7135 (p0) outliers start: 28 outliers final: 18 residues processed: 121 average time/residue: 0.3639 time to fit residues: 47.5159 Evaluate side-chains 128 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 108 time to evaluate : 0.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 83 MET Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 71 optimal weight: 0.9990 chunk 37 optimal weight: 0.7980 chunk 49 optimal weight: 4.9990 chunk 9 optimal weight: 0.2980 chunk 38 optimal weight: 2.9990 chunk 36 optimal weight: 0.4980 chunk 42 optimal weight: 0.9980 chunk 11 optimal weight: 0.6980 chunk 6 optimal weight: 0.5980 chunk 7 optimal weight: 0.6980 chunk 54 optimal weight: 1.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.151347 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.131139 restraints weight = 9821.531| |-----------------------------------------------------------------------------| r_work (start): 0.3773 rms_B_bonded: 2.21 r_work: 0.3672 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3526 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3526 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7546 moved from start: 0.2245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 6913 Z= 0.164 Angle : 0.569 8.665 9381 Z= 0.314 Chirality : 0.043 0.141 1097 Planarity : 0.003 0.037 1179 Dihedral : 4.990 49.536 941 Min Nonbonded Distance : 2.455 Molprobity Statistics. All-atom Clashscore : 4.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.06 % Favored : 91.94 % Rotamer: Outliers : 3.67 % Allowed : 19.46 % Favored : 76.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.30 (0.29), residues: 869 helix: 0.32 (0.31), residues: 329 sheet: 0.07 (0.40), residues: 174 loop : -2.49 (0.30), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 134 TYR 0.018 0.001 TYR A1006 PHE 0.028 0.002 PHE A 908 TRP 0.013 0.001 TRP A1000 HIS 0.004 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00374 ( 6912) covalent geometry : angle 0.56486 ( 9379) SS BOND : bond 0.00215 ( 1) SS BOND : angle 4.60480 ( 2) hydrogen bonds : bond 0.06265 ( 263) hydrogen bonds : angle 4.33999 ( 750) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 110 time to evaluate : 0.306 Fit side-chains REVERT: A 1006 TYR cc_start: 0.8280 (OUTLIER) cc_final: 0.7898 (m-80) REVERT: A 1055 ILE cc_start: 0.8023 (mp) cc_final: 0.7752 (tp) REVERT: B 111 ASP cc_start: 0.7343 (p0) cc_final: 0.6983 (p0) REVERT: B 114 ASP cc_start: 0.7406 (m-30) cc_final: 0.7097 (p0) REVERT: B 139 ILE cc_start: 0.8831 (mm) cc_final: 0.8614 (mp) REVERT: C 175 GLN cc_start: 0.8671 (mt0) cc_final: 0.8444 (mt0) REVERT: C 258 ASP cc_start: 0.7876 (t0) cc_final: 0.7438 (t0) REVERT: C 262 MET cc_start: 0.6717 (OUTLIER) cc_final: 0.6476 (mpt) REVERT: C 297 TRP cc_start: 0.8561 (OUTLIER) cc_final: 0.7974 (m-90) REVERT: C 298 ASP cc_start: 0.7524 (p0) cc_final: 0.7129 (p0) outliers start: 26 outliers final: 18 residues processed: 121 average time/residue: 0.3723 time to fit residues: 48.4804 Evaluate side-chains 127 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 106 time to evaluate : 0.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 929 VAL Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 50 optimal weight: 3.9990 chunk 62 optimal weight: 0.9990 chunk 33 optimal weight: 0.4980 chunk 67 optimal weight: 0.9990 chunk 22 optimal weight: 0.5980 chunk 43 optimal weight: 0.6980 chunk 51 optimal weight: 0.2980 chunk 53 optimal weight: 0.9980 chunk 12 optimal weight: 0.9990 chunk 24 optimal weight: 0.3980 chunk 37 optimal weight: 0.9980 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.151566 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3783 r_free = 0.3783 target = 0.131259 restraints weight = 9970.912| |-----------------------------------------------------------------------------| r_work (start): 0.3776 rms_B_bonded: 2.23 r_work: 0.3675 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.3531 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3531 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.2292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 6913 Z= 0.153 Angle : 0.567 8.581 9381 Z= 0.312 Chirality : 0.043 0.144 1097 Planarity : 0.003 0.035 1179 Dihedral : 4.976 50.526 941 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.17 % Favored : 91.83 % Rotamer: Outliers : 3.39 % Allowed : 19.75 % Favored : 76.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.25 (0.29), residues: 869 helix: 0.38 (0.31), residues: 329 sheet: 0.10 (0.39), residues: 174 loop : -2.49 (0.30), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 134 TYR 0.017 0.001 TYR A1006 PHE 0.029 0.002 PHE A 908 TRP 0.013 0.001 TRP A1000 HIS 0.004 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00344 ( 6912) covalent geometry : angle 0.56420 ( 9379) SS BOND : bond 0.00218 ( 1) SS BOND : angle 3.86135 ( 2) hydrogen bonds : bond 0.06077 ( 263) hydrogen bonds : angle 4.32036 ( 750) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 106 time to evaluate : 0.219 Fit side-chains REVERT: A 1006 TYR cc_start: 0.8286 (OUTLIER) cc_final: 0.7972 (m-80) REVERT: A 1055 ILE cc_start: 0.8007 (mp) cc_final: 0.7735 (tp) REVERT: B 111 ASP cc_start: 0.7343 (p0) cc_final: 0.6994 (p0) REVERT: B 114 ASP cc_start: 0.7386 (m-30) cc_final: 0.7073 (p0) REVERT: B 139 ILE cc_start: 0.8838 (mm) cc_final: 0.8615 (mp) REVERT: C 175 GLN cc_start: 0.8660 (mt0) cc_final: 0.8426 (mt0) REVERT: C 258 ASP cc_start: 0.7871 (t0) cc_final: 0.7417 (t0) REVERT: C 262 MET cc_start: 0.6703 (OUTLIER) cc_final: 0.6459 (mpt) REVERT: C 298 ASP cc_start: 0.7507 (p0) cc_final: 0.7101 (p0) outliers start: 24 outliers final: 19 residues processed: 116 average time/residue: 0.3522 time to fit residues: 44.2497 Evaluate side-chains 128 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 107 time to evaluate : 0.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 929 VAL Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 83 optimal weight: 0.7980 chunk 45 optimal weight: 0.9980 chunk 18 optimal weight: 0.9980 chunk 42 optimal weight: 1.9990 chunk 35 optimal weight: 0.0050 chunk 5 optimal weight: 0.9990 chunk 44 optimal weight: 0.2980 chunk 14 optimal weight: 0.9990 chunk 56 optimal weight: 0.7980 chunk 74 optimal weight: 1.9990 chunk 6 optimal weight: 0.9990 overall best weight: 0.5794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.151236 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.130874 restraints weight = 9953.807| |-----------------------------------------------------------------------------| r_work (start): 0.3767 rms_B_bonded: 2.23 r_work: 0.3666 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3521 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3521 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.2322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 6913 Z= 0.170 Angle : 0.590 9.616 9381 Z= 0.321 Chirality : 0.043 0.139 1097 Planarity : 0.003 0.036 1179 Dihedral : 4.996 49.806 941 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 3.53 % Allowed : 20.03 % Favored : 76.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.24 (0.29), residues: 869 helix: 0.35 (0.31), residues: 331 sheet: 0.16 (0.39), residues: 172 loop : -2.48 (0.30), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 134 TYR 0.020 0.002 TYR A1031 PHE 0.029 0.002 PHE A 908 TRP 0.013 0.001 TRP A1000 HIS 0.004 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00385 ( 6912) covalent geometry : angle 0.58764 ( 9379) SS BOND : bond 0.00195 ( 1) SS BOND : angle 3.92195 ( 2) hydrogen bonds : bond 0.06299 ( 263) hydrogen bonds : angle 4.36353 ( 750) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 108 time to evaluate : 0.159 Fit side-chains REVERT: A 1006 TYR cc_start: 0.8298 (OUTLIER) cc_final: 0.7977 (m-80) REVERT: A 1055 ILE cc_start: 0.8003 (mp) cc_final: 0.7737 (tp) REVERT: B 111 ASP cc_start: 0.7347 (p0) cc_final: 0.6989 (p0) REVERT: B 114 ASP cc_start: 0.7392 (m-30) cc_final: 0.7041 (p0) REVERT: B 139 ILE cc_start: 0.8837 (mm) cc_final: 0.8614 (mp) REVERT: C 175 GLN cc_start: 0.8662 (mt0) cc_final: 0.8426 (mt0) REVERT: C 258 ASP cc_start: 0.7882 (t0) cc_final: 0.7421 (t0) REVERT: C 262 MET cc_start: 0.6716 (OUTLIER) cc_final: 0.6475 (mpt) REVERT: C 297 TRP cc_start: 0.8533 (OUTLIER) cc_final: 0.7877 (m-90) REVERT: C 298 ASP cc_start: 0.7517 (p0) cc_final: 0.7096 (p0) outliers start: 25 outliers final: 20 residues processed: 118 average time/residue: 0.3751 time to fit residues: 47.8248 Evaluate side-chains 131 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 108 time to evaluate : 0.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 929 VAL Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 83 MET Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 31 optimal weight: 0.8980 chunk 23 optimal weight: 0.3980 chunk 68 optimal weight: 0.8980 chunk 38 optimal weight: 1.9990 chunk 5 optimal weight: 0.9980 chunk 10 optimal weight: 0.9980 chunk 81 optimal weight: 10.0000 chunk 56 optimal weight: 0.9980 chunk 28 optimal weight: 0.3980 chunk 20 optimal weight: 1.9990 chunk 7 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1049 ASN C 155 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.150798 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.130557 restraints weight = 9902.335| |-----------------------------------------------------------------------------| r_work (start): 0.3769 rms_B_bonded: 2.22 r_work: 0.3668 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3524 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7551 moved from start: 0.2356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 6913 Z= 0.182 Angle : 0.601 10.535 9381 Z= 0.329 Chirality : 0.044 0.176 1097 Planarity : 0.003 0.036 1179 Dihedral : 5.043 50.555 941 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 3.39 % Allowed : 21.02 % Favored : 75.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.26 (0.29), residues: 869 helix: 0.39 (0.31), residues: 331 sheet: 0.06 (0.39), residues: 174 loop : -2.51 (0.30), residues: 364 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 134 TYR 0.018 0.001 TYR A1006 PHE 0.030 0.002 PHE A 908 TRP 0.014 0.001 TRP A1000 HIS 0.005 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00416 ( 6912) covalent geometry : angle 0.59858 ( 9379) SS BOND : bond 0.00257 ( 1) SS BOND : angle 4.08858 ( 2) hydrogen bonds : bond 0.06478 ( 263) hydrogen bonds : angle 4.38109 ( 750) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1738 Ramachandran restraints generated. 869 Oldfield, 0 Emsley, 869 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 106 time to evaluate : 0.178 Fit side-chains REVERT: A 1006 TYR cc_start: 0.8291 (OUTLIER) cc_final: 0.7960 (m-80) REVERT: A 1055 ILE cc_start: 0.8013 (mp) cc_final: 0.7759 (tp) REVERT: B 111 ASP cc_start: 0.7340 (p0) cc_final: 0.6990 (p0) REVERT: B 114 ASP cc_start: 0.7410 (m-30) cc_final: 0.7074 (p0) REVERT: B 139 ILE cc_start: 0.8830 (mm) cc_final: 0.8611 (mp) REVERT: C 175 GLN cc_start: 0.8671 (mt0) cc_final: 0.8434 (mt0) REVERT: C 258 ASP cc_start: 0.7859 (t0) cc_final: 0.7415 (t0) REVERT: C 262 MET cc_start: 0.6720 (OUTLIER) cc_final: 0.6492 (mpt) REVERT: C 297 TRP cc_start: 0.8542 (OUTLIER) cc_final: 0.7875 (m-90) outliers start: 24 outliers final: 18 residues processed: 115 average time/residue: 0.3476 time to fit residues: 43.2417 Evaluate side-chains 127 residues out of total 764 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 106 time to evaluate : 0.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 884 PHE Chi-restraints excluded: chain A residue 894 SER Chi-restraints excluded: chain A residue 929 VAL Chi-restraints excluded: chain A residue 1000 TRP Chi-restraints excluded: chain A residue 1006 TYR Chi-restraints excluded: chain A residue 1030 LEU Chi-restraints excluded: chain A residue 1058 ILE Chi-restraints excluded: chain A residue 1079 THR Chi-restraints excluded: chain A residue 1104 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 175 VAL Chi-restraints excluded: chain C residue 97 SER Chi-restraints excluded: chain C residue 102 THR Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 297 TRP Chi-restraints excluded: chain C residue 325 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 27 optimal weight: 0.4980 chunk 6 optimal weight: 0.8980 chunk 56 optimal weight: 0.9990 chunk 68 optimal weight: 0.9990 chunk 79 optimal weight: 0.1980 chunk 14 optimal weight: 0.7980 chunk 50 optimal weight: 3.9990 chunk 66 optimal weight: 1.9990 chunk 55 optimal weight: 0.7980 chunk 67 optimal weight: 0.5980 chunk 30 optimal weight: 0.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4032 r_free = 0.4032 target = 0.151044 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.130774 restraints weight = 9950.169| |-----------------------------------------------------------------------------| r_work (start): 0.3771 rms_B_bonded: 2.22 r_work: 0.3671 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3526 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.3526 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7539 moved from start: 0.2396 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 6913 Z= 0.171 Angle : 0.599 11.129 9381 Z= 0.328 Chirality : 0.044 0.170 1097 Planarity : 0.003 0.037 1179 Dihedral : 5.008 49.832 941 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 5.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.75 % Favored : 91.25 % Rotamer: Outliers : 3.24 % Allowed : 21.16 % Favored : 75.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.20 (0.29), residues: 869 helix: 0.41 (0.31), residues: 331 sheet: 0.16 (0.40), residues: 172 loop : -2.48 (0.30), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 134 TYR 0.018 0.001 TYR A1006 PHE 0.030 0.002 PHE A 908 TRP 0.014 0.001 TRP A1000 HIS 0.004 0.001 HIS A 850 Details of bonding type rmsd covalent geometry : bond 0.00388 ( 6912) covalent geometry : angle 0.59691 ( 9379) SS BOND : bond 0.00253 ( 1) SS BOND : angle 3.84242 ( 2) hydrogen bonds : bond 0.06335 ( 263) hydrogen bonds : angle 4.36841 ( 750) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2736.22 seconds wall clock time: 47 minutes 9.47 seconds (2829.47 seconds total)