Starting phenix.real_space_refine on Mon May 12 07:53:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.cif Found real_map, /net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.map" model { file = "/net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8efb_28077/05_2025/8efb_28077.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.007 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 73 5.16 5 C 5701 2.51 5 N 1508 2.21 5 O 1665 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 8947 Number of models: 1 Model: "" Number of chains: 6 Chain: "R" Number of atoms: 2290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2290 Classifications: {'peptide': 284} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 273} Chain: "A" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1826 Classifications: {'peptide': 227} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 224} Chain breaks: 1 Chain: "B" Number of atoms: 2576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 335, 2576 Classifications: {'peptide': 335} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 329} Chain: "C" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 436 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 4, 'TRANS': 51} Chain: "E" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1792 Classifications: {'peptide': 234} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 223} Chain breaks: 1 Chain: "R" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'WH2': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.91, per 1000 atoms: 0.55 Number of scatterers: 8947 At special positions: 0 Unit cell: (125.28, 113.4, 108, 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 73 16.00 O 1665 8.00 N 1508 7.00 C 5701 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS R 142 " - pdb=" SG CYS R 219 " distance=2.03 Simple disulfide: pdb=" SG CYS E 160 " - pdb=" SG CYS E 230 " distance=2.04 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: 2.02 Conformation dependent library (CDL) restraints added in 963.7 milliseconds 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2130 Finding SS restraints... Secondary structure from input PDB file: 26 helices and 14 sheets defined 39.2% alpha, 24.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.07 Creating SS restraints... Processing helix chain 'R' and resid 69 through 98 Processing helix chain 'R' and resid 103 through 133 Proline residue: R 124 - end of helix Processing helix chain 'R' and resid 138 through 173 Processing helix chain 'R' and resid 173 through 181 removed outlier: 3.911A pdb=" N LEU R 178 " --> pdb=" O PRO R 174 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASP R 179 " --> pdb=" O VAL R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 182 through 207 removed outlier: 3.569A pdb=" N ALA R 199 " --> pdb=" O ILE R 195 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE R 200 " --> pdb=" O LEU R 196 " (cutoff:3.500A) Proline residue: R 203 - end of helix Processing helix chain 'R' and resid 226 through 264 removed outlier: 4.758A pdb=" N MET R 245 " --> pdb=" O PHE R 241 " (cutoff:3.500A) Proline residue: R 246 - end of helix Processing helix chain 'R' and resid 270 through 308 Proline residue: R 297 - end of helix Processing helix chain 'R' and resid 313 through 340 Proline residue: R 335 - end of helix Processing helix chain 'R' and resid 342 through 352 removed outlier: 3.515A pdb=" N PHE R 352 " --> pdb=" O CYS R 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 6 through 31 Processing helix chain 'A' and resid 45 through 54 Processing helix chain 'A' and resid 207 through 213 removed outlier: 4.210A pdb=" N TRP A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N HIS A 213 " --> pdb=" O LYS A 209 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 216 No H-bonds generated for 'chain 'A' and resid 214 through 216' Processing helix chain 'A' and resid 228 through 231 removed outlier: 3.605A pdb=" N ASP A 231 " --> pdb=" O SER A 228 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 228 through 231' Processing helix chain 'A' and resid 241 through 255 removed outlier: 3.553A pdb=" N LYS A 248 " --> pdb=" O HIS A 244 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 281 Processing helix chain 'A' and resid 282 through 286 removed outlier: 4.045A pdb=" N ILE A 285 " --> pdb=" O PRO A 282 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N CYS A 286 " --> pdb=" O LEU A 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 282 through 286' Processing helix chain 'A' and resid 295 through 311 removed outlier: 3.948A pdb=" N ASN A 311 " --> pdb=" O PHE A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 352 removed outlier: 3.888A pdb=" N ASN A 331 " --> pdb=" O THR A 327 " (cutoff:3.500A) Processing helix chain 'B' and resid 7 through 26 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'C' and resid 10 through 24 Processing helix chain 'C' and resid 29 through 44 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 53 through 56 removed outlier: 4.230A pdb=" N GLY E 56 " --> pdb=" O SER E 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 53 through 56' Processing helix chain 'E' and resid 87 through 91 removed outlier: 4.151A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'R' and resid 208 through 213 Processing sheet with id=AA2, first strand: chain 'A' and resid 185 through 191 removed outlier: 3.729A pdb=" N MET A 198 " --> pdb=" O THR A 187 " (cutoff:3.500A) removed outlier: 9.076A pdb=" N ALA A 220 " --> pdb=" O GLU A 33 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N LEU A 39 " --> pdb=" O CYS A 224 " (cutoff:3.500A) removed outlier: 8.918A pdb=" N ALA A 226 " --> pdb=" O LEU A 39 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 46 through 51 removed outlier: 6.817A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 60 through 63 removed outlier: 3.805A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 100 through 105 removed outlier: 3.994A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.681A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 192 removed outlier: 3.707A pdb=" N SER B 189 " --> pdb=" O GLY B 202 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 234 removed outlier: 4.025A pdb=" N THR B 249 " --> pdb=" O SER B 245 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.878A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N ASN B 293 " --> pdb=" O TYR B 289 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AB2, first strand: chain 'E' and resid 10 through 11 removed outlier: 3.660A pdb=" N GLY E 10 " --> pdb=" O THR E 116 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR E 118 " --> pdb=" O GLY E 10 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 10 through 11 removed outlier: 3.660A pdb=" N GLY E 10 " --> pdb=" O THR E 116 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR E 118 " --> pdb=" O GLY E 10 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE E 110 " --> pdb=" O ARG E 98 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 142 through 143 Processing sheet with id=AB5, first strand: chain 'E' and resid 147 through 149 removed outlier: 7.062A pdb=" N LEU E 175 " --> pdb=" O TYR E 191 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N TYR E 191 " --> pdb=" O LEU E 175 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N TRP E 177 " --> pdb=" O LEU E 189 " (cutoff:3.500A) 490 hydrogen bonds defined for protein. 1404 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: 2.68 Time building geometry restraints manager: 2.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2721 1.34 - 1.46: 2195 1.46 - 1.59: 4114 1.59 - 1.71: 0 1.71 - 1.83: 107 Bond restraints: 9137 Sorted by residual: bond pdb=" C22 WH2 R 500 " pdb=" O02 WH2 R 500 " ideal model delta sigma weight residual 1.428 1.557 -0.129 2.00e-02 2.50e+03 4.16e+01 bond pdb=" C ALA E 40 " pdb=" N PRO E 41 " ideal model delta sigma weight residual 1.334 1.397 -0.063 2.34e-02 1.83e+03 7.18e+00 bond pdb=" C PHE B 235 " pdb=" N PRO B 236 " ideal model delta sigma weight residual 1.335 1.366 -0.031 1.19e-02 7.06e+03 6.75e+00 bond pdb=" C LEU R 123 " pdb=" N PRO R 124 " ideal model delta sigma weight residual 1.335 1.367 -0.032 1.36e-02 5.41e+03 5.40e+00 bond pdb=" N THR B 87 " pdb=" CA THR B 87 " ideal model delta sigma weight residual 1.456 1.483 -0.027 1.23e-02 6.61e+03 4.81e+00 ... (remaining 9132 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.93: 11785 1.93 - 3.86: 517 3.86 - 5.79: 53 5.79 - 7.72: 19 7.72 - 9.65: 4 Bond angle restraints: 12378 Sorted by residual: angle pdb=" CA ARG E 219 " pdb=" CB ARG E 219 " pdb=" CG ARG E 219 " ideal model delta sigma weight residual 114.10 123.25 -9.15 2.00e+00 2.50e-01 2.09e+01 angle pdb=" C ALA R 104 " pdb=" N THR R 105 " pdb=" CA THR R 105 " ideal model delta sigma weight residual 120.38 126.28 -5.90 1.37e+00 5.33e-01 1.85e+01 angle pdb=" C ARG E 192 " pdb=" N MET E 193 " pdb=" CA MET E 193 " ideal model delta sigma weight residual 125.66 133.36 -7.70 1.85e+00 2.92e-01 1.73e+01 angle pdb=" CA PHE R 206 " pdb=" CB PHE R 206 " pdb=" CG PHE R 206 " ideal model delta sigma weight residual 113.80 117.91 -4.11 1.00e+00 1.00e+00 1.69e+01 angle pdb=" N PHE R 206 " pdb=" CA PHE R 206 " pdb=" CB PHE R 206 " ideal model delta sigma weight residual 110.16 115.12 -4.96 1.48e+00 4.57e-01 1.12e+01 ... (remaining 12373 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.23: 5004 11.23 - 22.47: 365 22.47 - 33.70: 58 33.70 - 44.94: 17 44.94 - 56.17: 5 Dihedral angle restraints: 5449 sinusoidal: 2147 harmonic: 3302 Sorted by residual: dihedral pdb=" CA LYS B 78 " pdb=" C LYS B 78 " pdb=" N LEU B 79 " pdb=" CA LEU B 79 " ideal model delta harmonic sigma weight residual 180.00 158.02 21.98 0 5.00e+00 4.00e-02 1.93e+01 dihedral pdb=" CA PHE E 32 " pdb=" C PHE E 32 " pdb=" N GLY E 33 " pdb=" CA GLY E 33 " ideal model delta harmonic sigma weight residual 180.00 161.85 18.15 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" N PHE R 206 " pdb=" C PHE R 206 " pdb=" CA PHE R 206 " pdb=" CB PHE R 206 " ideal model delta harmonic sigma weight residual 122.80 131.76 -8.96 0 2.50e+00 1.60e-01 1.29e+01 ... (remaining 5446 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 1052 0.057 - 0.114: 272 0.114 - 0.171: 67 0.171 - 0.228: 13 0.228 - 0.285: 2 Chirality restraints: 1406 Sorted by residual: chirality pdb=" CA PHE R 206 " pdb=" N PHE R 206 " pdb=" C PHE R 206 " pdb=" CB PHE R 206 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 2.03e+00 chirality pdb=" CB ILE R 140 " pdb=" CA ILE R 140 " pdb=" CG1 ILE R 140 " pdb=" CG2 ILE R 140 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.47e+00 chirality pdb=" CB THR E 91 " pdb=" CA THR E 91 " pdb=" OG1 THR E 91 " pdb=" CG2 THR E 91 " both_signs ideal model delta sigma weight residual False 2.55 2.33 0.22 2.00e-01 2.50e+01 1.19e+00 ... (remaining 1403 not shown) Planarity restraints: 1554 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE R 206 " 0.025 2.00e-02 2.50e+03 2.05e-02 7.32e+00 pdb=" CG PHE R 206 " -0.042 2.00e-02 2.50e+03 pdb=" CD1 PHE R 206 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE R 206 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 PHE R 206 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE R 206 " 0.019 2.00e-02 2.50e+03 pdb=" CZ PHE R 206 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP R 158 " 0.013 2.00e-02 2.50e+03 2.68e-02 7.18e+00 pdb=" C TRP R 158 " -0.046 2.00e-02 2.50e+03 pdb=" O TRP R 158 " 0.017 2.00e-02 2.50e+03 pdb=" N THR R 159 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER R 197 " -0.013 2.00e-02 2.50e+03 2.55e-02 6.52e+00 pdb=" C SER R 197 " 0.044 2.00e-02 2.50e+03 pdb=" O SER R 197 " -0.017 2.00e-02 2.50e+03 pdb=" N SER R 198 " -0.015 2.00e-02 2.50e+03 ... (remaining 1551 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 1318 2.78 - 3.31: 8464 3.31 - 3.84: 14836 3.84 - 4.37: 16974 4.37 - 4.90: 30493 Nonbonded interactions: 72085 Sorted by model distance: nonbonded pdb=" OG SER E 205 " pdb=" OG1 THR E 216 " model vdw 2.247 3.040 nonbonded pdb=" OE2 GLU A 8 " pdb=" OH TYR E 176 " model vdw 2.257 3.040 nonbonded pdb=" OE2 GLU B 260 " pdb=" OG1 THR B 263 " model vdw 2.294 3.040 nonbonded pdb=" O ARG R 260 " pdb=" OG SER R 263 " model vdw 2.331 3.040 nonbonded pdb=" O CYS A 254 " pdb=" NZ LYS A 317 " model vdw 2.349 3.120 ... (remaining 72080 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: 0.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.320 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 21.630 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 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 0.129 9139 Z= 0.270 Angle : 0.909 9.648 12382 Z= 0.539 Chirality : 0.056 0.285 1406 Planarity : 0.007 0.049 1554 Dihedral : 8.311 56.169 3313 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.18 (0.24), residues: 1122 helix: 2.62 (0.24), residues: 413 sheet: 0.17 (0.29), residues: 283 loop : -0.63 (0.27), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP E 111 HIS 0.009 0.002 HIS B 54 PHE 0.042 0.003 PHE R 206 TYR 0.037 0.003 TYR R 151 ARG 0.006 0.001 ARG B 22 Details of bonding type rmsd hydrogen bonds : bond 0.12245 ( 486) hydrogen bonds : angle 5.90809 ( 1404) SS BOND : bond 0.00485 ( 2) SS BOND : angle 2.44801 ( 4) covalent geometry : bond 0.00531 ( 9137) covalent geometry : angle 0.90825 (12378) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 274 time to evaluate : 1.006 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 132 MET cc_start: 0.6703 (mmm) cc_final: 0.6449 (mmt) REVERT: R 223 PHE cc_start: 0.6558 (m-80) cc_final: 0.6263 (m-10) REVERT: R 268 SER cc_start: 0.6932 (m) cc_final: 0.6722 (p) REVERT: A 28 GLU cc_start: 0.6333 (mt-10) cc_final: 0.5904 (mp0) REVERT: A 207 GLU cc_start: 0.6510 (tt0) cc_final: 0.6137 (tt0) REVERT: A 298 GLU cc_start: 0.6951 (tt0) cc_final: 0.6327 (mt-10) REVERT: A 337 ASP cc_start: 0.7986 (m-30) cc_final: 0.7674 (m-30) REVERT: B 36 ASN cc_start: 0.7609 (m-40) cc_final: 0.7333 (p0) outliers start: 0 outliers final: 0 residues processed: 274 average time/residue: 0.2444 time to fit residues: 87.7281 Evaluate side-chains 160 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 160 time to evaluate : 0.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 4.9990 chunk 84 optimal weight: 10.0000 chunk 46 optimal weight: 3.9990 chunk 28 optimal weight: 7.9990 chunk 56 optimal weight: 3.9990 chunk 44 optimal weight: 0.9990 chunk 87 optimal weight: 6.9990 chunk 33 optimal weight: 2.9990 chunk 52 optimal weight: 8.9990 chunk 64 optimal weight: 0.1980 chunk 100 optimal weight: 8.9990 overall best weight: 2.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 173 HIS R 334 ASN A 244 HIS A 322 HIS B 35 ASN B 91 HIS B 266 HIS ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 187 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.144154 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.106183 restraints weight = 10214.092| |-----------------------------------------------------------------------------| r_work (start): 0.3332 rms_B_bonded: 1.98 r_work: 0.3137 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.2978 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.2978 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.3613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 9139 Z= 0.237 Angle : 0.648 10.795 12382 Z= 0.347 Chirality : 0.046 0.156 1406 Planarity : 0.005 0.057 1554 Dihedral : 4.650 38.292 1271 Min Nonbonded Distance : 2.473 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.07 % Favored : 98.93 % Rotamer: Outliers : 3.16 % Allowed : 7.86 % Favored : 88.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.38 (0.24), residues: 1122 helix: 2.82 (0.24), residues: 404 sheet: 0.22 (0.29), residues: 288 loop : -0.43 (0.28), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP E 111 HIS 0.008 0.002 HIS B 62 PHE 0.028 0.002 PHE R 206 TYR 0.021 0.002 TYR R 108 ARG 0.005 0.001 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.04505 ( 486) hydrogen bonds : angle 5.04106 ( 1404) SS BOND : bond 0.00414 ( 2) SS BOND : angle 1.43337 ( 4) covalent geometry : bond 0.00547 ( 9137) covalent geometry : angle 0.64761 (12378) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 183 time to evaluate : 0.931 Fit side-chains revert: symmetry clash REVERT: R 97 ARG cc_start: 0.6523 (mmp-170) cc_final: 0.5766 (ttm-80) REVERT: R 102 LYS cc_start: 0.8008 (pttt) cc_final: 0.7806 (mttp) REVERT: R 123 LEU cc_start: 0.8360 (tp) cc_final: 0.8094 (tp) REVERT: R 132 MET cc_start: 0.7508 (mmm) cc_final: 0.7100 (mmt) REVERT: R 223 PHE cc_start: 0.6715 (m-80) cc_final: 0.6231 (m-10) REVERT: R 257 MET cc_start: 0.8705 (ttp) cc_final: 0.8418 (ttt) REVERT: A 18 MET cc_start: 0.8689 (tpp) cc_final: 0.8421 (mmm) REVERT: A 188 HIS cc_start: 0.8004 (m-70) cc_final: 0.7748 (t70) REVERT: A 244 HIS cc_start: 0.7943 (m90) cc_final: 0.7742 (m-70) REVERT: A 308 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.7279 (mp0) REVERT: A 313 ARG cc_start: 0.8206 (ttm110) cc_final: 0.7735 (ttm170) REVERT: A 316 THR cc_start: 0.8277 (m) cc_final: 0.8038 (p) REVERT: A 349 LYS cc_start: 0.8145 (mttt) cc_final: 0.7920 (mttm) REVERT: B 32 GLN cc_start: 0.8227 (mt0) cc_final: 0.7590 (mp10) REVERT: B 36 ASN cc_start: 0.7965 (m-40) cc_final: 0.7478 (p0) REVERT: B 43 ILE cc_start: 0.8458 (OUTLIER) cc_final: 0.8107 (mt) REVERT: B 46 ARG cc_start: 0.8479 (mtp180) cc_final: 0.7725 (mpt90) REVERT: B 59 TYR cc_start: 0.9060 (m-80) cc_final: 0.8582 (m-80) REVERT: B 98 SER cc_start: 0.8728 (m) cc_final: 0.8368 (t) REVERT: E 11 LEU cc_start: 0.8362 (mm) cc_final: 0.8137 (pp) REVERT: E 187 GLN cc_start: 0.8722 (pt0) cc_final: 0.8441 (pt0) outliers start: 31 outliers final: 22 residues processed: 202 average time/residue: 0.2243 time to fit residues: 60.8096 Evaluate side-chains 186 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 162 time to evaluate : 1.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain R residue 210 THR Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain R residue 329 THR Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 200 VAL Chi-restraints excluded: chain E residue 214 THR Chi-restraints excluded: chain E residue 225 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 74 optimal weight: 0.8980 chunk 93 optimal weight: 0.9990 chunk 66 optimal weight: 0.9990 chunk 79 optimal weight: 0.9980 chunk 35 optimal weight: 3.9990 chunk 101 optimal weight: 20.0000 chunk 72 optimal weight: 1.9990 chunk 37 optimal weight: 4.9990 chunk 75 optimal weight: 0.8980 chunk 48 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 126 GLN ** R 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 333 GLN B 88 ASN B 295 ASN B 340 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3780 r_free = 0.3780 target = 0.157516 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.120527 restraints weight = 10141.726| |-----------------------------------------------------------------------------| r_work (start): 0.3224 rms_B_bonded: 1.89 r_work: 0.3071 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2916 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.2916 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.3891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 9139 Z= 0.130 Angle : 0.521 10.048 12382 Z= 0.280 Chirality : 0.041 0.174 1406 Planarity : 0.004 0.047 1554 Dihedral : 4.223 33.059 1271 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 2.86 % Allowed : 11.43 % Favored : 85.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.36 (0.24), residues: 1122 helix: 2.76 (0.24), residues: 409 sheet: 0.10 (0.29), residues: 275 loop : -0.32 (0.28), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.003 0.001 HIS B 62 PHE 0.022 0.001 PHE R 206 TYR 0.016 0.001 TYR R 151 ARG 0.004 0.000 ARG A 208 Details of bonding type rmsd hydrogen bonds : bond 0.03865 ( 486) hydrogen bonds : angle 4.62871 ( 1404) SS BOND : bond 0.00300 ( 2) SS BOND : angle 0.68316 ( 4) covalent geometry : bond 0.00288 ( 9137) covalent geometry : angle 0.52089 (12378) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 155 time to evaluate : 0.897 Fit side-chains revert: symmetry clash REVERT: R 102 LYS cc_start: 0.7965 (pttt) cc_final: 0.7742 (mtmm) REVERT: R 132 MET cc_start: 0.7343 (mmm) cc_final: 0.6961 (mmt) REVERT: R 205 MET cc_start: 0.6545 (OUTLIER) cc_final: 0.6021 (tpp) REVERT: R 213 ARG cc_start: 0.6121 (OUTLIER) cc_final: 0.5898 (ptp-110) REVERT: R 257 MET cc_start: 0.8645 (ttp) cc_final: 0.8353 (ttt) REVERT: A 18 MET cc_start: 0.8594 (tpp) cc_final: 0.8378 (mtp) REVERT: A 188 HIS cc_start: 0.8026 (m-70) cc_final: 0.7589 (t70) REVERT: A 298 GLU cc_start: 0.7260 (tt0) cc_final: 0.6567 (mt-10) REVERT: A 308 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.7255 (mp0) REVERT: A 316 THR cc_start: 0.8240 (m) cc_final: 0.8037 (p) REVERT: A 349 LYS cc_start: 0.8127 (mttt) cc_final: 0.7912 (mttm) REVERT: B 36 ASN cc_start: 0.7947 (m-40) cc_final: 0.7447 (p0) REVERT: B 43 ILE cc_start: 0.8345 (OUTLIER) cc_final: 0.8038 (mt) REVERT: B 46 ARG cc_start: 0.8489 (mtp180) cc_final: 0.7692 (mpt90) REVERT: B 59 TYR cc_start: 0.8997 (m-80) cc_final: 0.8519 (m-80) REVERT: B 98 SER cc_start: 0.8769 (m) cc_final: 0.8511 (t) REVERT: E 11 LEU cc_start: 0.8326 (mm) cc_final: 0.8060 (pp) REVERT: E 52 SER cc_start: 0.8884 (t) cc_final: 0.8677 (p) REVERT: E 187 GLN cc_start: 0.8807 (OUTLIER) cc_final: 0.8522 (pt0) outliers start: 28 outliers final: 17 residues processed: 170 average time/residue: 0.2240 time to fit residues: 51.5005 Evaluate side-chains 166 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 144 time to evaluate : 0.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 205 MET Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 200 VAL Chi-restraints excluded: chain E residue 225 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 48 optimal weight: 4.9990 chunk 25 optimal weight: 7.9990 chunk 80 optimal weight: 0.7980 chunk 41 optimal weight: 0.5980 chunk 13 optimal weight: 8.9990 chunk 23 optimal weight: 0.7980 chunk 3 optimal weight: 0.1980 chunk 92 optimal weight: 2.9990 chunk 2 optimal weight: 2.9990 chunk 8 optimal weight: 3.9990 chunk 14 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 152 ASN B 88 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.154285 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.117017 restraints weight = 9967.244| |-----------------------------------------------------------------------------| r_work (start): 0.3218 rms_B_bonded: 1.90 r_work: 0.3067 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2913 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2913 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7893 moved from start: 0.4102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 9139 Z= 0.121 Angle : 0.501 10.029 12382 Z= 0.266 Chirality : 0.041 0.194 1406 Planarity : 0.004 0.047 1554 Dihedral : 4.084 30.550 1271 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 2.96 % Allowed : 12.76 % Favored : 84.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.33 (0.24), residues: 1122 helix: 2.71 (0.24), residues: 410 sheet: -0.01 (0.29), residues: 275 loop : -0.24 (0.28), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.003 0.001 HIS B 62 PHE 0.015 0.001 PHE R 206 TYR 0.015 0.001 TYR R 151 ARG 0.006 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03618 ( 486) hydrogen bonds : angle 4.49854 ( 1404) SS BOND : bond 0.00284 ( 2) SS BOND : angle 0.58168 ( 4) covalent geometry : bond 0.00268 ( 9137) covalent geometry : angle 0.50089 (12378) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 164 time to evaluate : 0.952 Fit side-chains revert: symmetry clash REVERT: R 102 LYS cc_start: 0.7966 (pttt) cc_final: 0.7755 (mtmm) REVERT: R 132 MET cc_start: 0.7222 (mmm) cc_final: 0.6835 (mmt) REVERT: R 205 MET cc_start: 0.6561 (ttm) cc_final: 0.6305 (tpp) REVERT: R 213 ARG cc_start: 0.6180 (OUTLIER) cc_final: 0.5946 (ptp-110) REVERT: R 257 MET cc_start: 0.8649 (ttp) cc_final: 0.8432 (ttt) REVERT: A 188 HIS cc_start: 0.8023 (m-70) cc_final: 0.7625 (t70) REVERT: A 289 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7992 (pm20) REVERT: A 298 GLU cc_start: 0.7306 (tt0) cc_final: 0.6591 (mt-10) REVERT: A 308 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.7242 (mp0) REVERT: A 349 LYS cc_start: 0.8250 (mttt) cc_final: 0.8023 (mttm) REVERT: B 36 ASN cc_start: 0.7854 (m-40) cc_final: 0.7357 (p0) REVERT: B 43 ILE cc_start: 0.8368 (OUTLIER) cc_final: 0.8059 (mt) REVERT: B 45 MET cc_start: 0.9364 (mtp) cc_final: 0.8988 (mmm) REVERT: B 46 ARG cc_start: 0.8444 (mtp180) cc_final: 0.7639 (mpt90) REVERT: B 59 TYR cc_start: 0.9051 (m-80) cc_final: 0.8558 (m-80) REVERT: B 98 SER cc_start: 0.8807 (m) cc_final: 0.8576 (t) REVERT: B 292 PHE cc_start: 0.8746 (m-10) cc_final: 0.8207 (m-80) REVERT: E 11 LEU cc_start: 0.8378 (mm) cc_final: 0.8081 (pp) REVERT: E 187 GLN cc_start: 0.8765 (OUTLIER) cc_final: 0.8513 (pt0) outliers start: 29 outliers final: 22 residues processed: 184 average time/residue: 0.2237 time to fit residues: 56.1444 Evaluate side-chains 177 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 151 time to evaluate : 1.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 200 VAL Chi-restraints excluded: chain E residue 225 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 13 optimal weight: 4.9990 chunk 94 optimal weight: 5.9990 chunk 35 optimal weight: 5.9990 chunk 53 optimal weight: 8.9990 chunk 92 optimal weight: 0.9990 chunk 96 optimal weight: 1.9990 chunk 79 optimal weight: 2.9990 chunk 52 optimal weight: 0.9990 chunk 64 optimal weight: 3.9990 chunk 83 optimal weight: 6.9990 chunk 62 optimal weight: 0.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 HIS B 88 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.152149 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.114820 restraints weight = 9990.259| |-----------------------------------------------------------------------------| r_work (start): 0.3140 rms_B_bonded: 1.88 r_work: 0.2978 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2823 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2823 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7926 moved from start: 0.4449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 9139 Z= 0.163 Angle : 0.523 10.647 12382 Z= 0.279 Chirality : 0.042 0.202 1406 Planarity : 0.004 0.048 1554 Dihedral : 4.179 28.308 1271 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 3.37 % Allowed : 13.16 % Favored : 83.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.22 (0.25), residues: 1122 helix: 2.54 (0.25), residues: 415 sheet: -0.06 (0.30), residues: 284 loop : -0.26 (0.28), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.005 0.001 HIS B 62 PHE 0.017 0.001 PHE R 223 TYR 0.014 0.002 TYR B 264 ARG 0.003 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03854 ( 486) hydrogen bonds : angle 4.57823 ( 1404) SS BOND : bond 0.00305 ( 2) SS BOND : angle 0.67149 ( 4) covalent geometry : bond 0.00377 ( 9137) covalent geometry : angle 0.52288 (12378) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 158 time to evaluate : 0.972 Fit side-chains REVERT: R 102 LYS cc_start: 0.8088 (pttt) cc_final: 0.7724 (mtmm) REVERT: R 132 MET cc_start: 0.7245 (mmm) cc_final: 0.6855 (mmt) REVERT: R 213 ARG cc_start: 0.6219 (OUTLIER) cc_final: 0.5914 (ptp-110) REVERT: R 257 MET cc_start: 0.8679 (ttp) cc_final: 0.8466 (ttt) REVERT: A 9 ASP cc_start: 0.8265 (m-30) cc_final: 0.7777 (t0) REVERT: A 188 HIS cc_start: 0.8116 (m-70) cc_final: 0.7667 (t-90) REVERT: A 273 LEU cc_start: 0.8072 (mt) cc_final: 0.7651 (mp) REVERT: A 298 GLU cc_start: 0.7206 (tt0) cc_final: 0.6496 (mt-10) REVERT: A 308 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.7236 (mp0) REVERT: A 349 LYS cc_start: 0.8256 (mttt) cc_final: 0.7996 (mttm) REVERT: B 36 ASN cc_start: 0.7893 (m-40) cc_final: 0.7369 (p0) REVERT: B 43 ILE cc_start: 0.8493 (OUTLIER) cc_final: 0.8107 (mt) REVERT: B 46 ARG cc_start: 0.8519 (mtp180) cc_final: 0.7865 (mtt90) REVERT: B 59 TYR cc_start: 0.9101 (m-80) cc_final: 0.8652 (m-80) REVERT: B 98 SER cc_start: 0.8864 (m) cc_final: 0.8572 (t) REVERT: B 292 PHE cc_start: 0.8941 (m-10) cc_final: 0.8376 (m-80) REVERT: E 11 LEU cc_start: 0.8408 (mm) cc_final: 0.8069 (pp) REVERT: E 187 GLN cc_start: 0.8826 (OUTLIER) cc_final: 0.8526 (pt0) outliers start: 33 outliers final: 24 residues processed: 181 average time/residue: 0.2334 time to fit residues: 56.6524 Evaluate side-chains 175 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 147 time to evaluate : 1.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 200 VAL Chi-restraints excluded: chain E residue 225 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 33 optimal weight: 10.0000 chunk 92 optimal weight: 5.9990 chunk 66 optimal weight: 2.9990 chunk 30 optimal weight: 0.8980 chunk 18 optimal weight: 1.9990 chunk 21 optimal weight: 0.3980 chunk 67 optimal weight: 0.2980 chunk 50 optimal weight: 5.9990 chunk 65 optimal weight: 5.9990 chunk 86 optimal weight: 4.9990 chunk 90 optimal weight: 0.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- 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 = 0.3726 r_free = 0.3726 target = 0.152324 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.114986 restraints weight = 9957.598| |-----------------------------------------------------------------------------| r_work (start): 0.3191 rms_B_bonded: 1.89 r_work: 0.3037 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2881 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2881 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7919 moved from start: 0.4573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9139 Z= 0.120 Angle : 0.498 11.261 12382 Z= 0.264 Chirality : 0.041 0.211 1406 Planarity : 0.004 0.046 1554 Dihedral : 4.022 27.621 1271 Min Nonbonded Distance : 2.562 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 2.76 % Allowed : 14.29 % Favored : 82.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.24 (0.24), residues: 1122 helix: 2.61 (0.24), residues: 409 sheet: -0.01 (0.30), residues: 282 loop : -0.31 (0.28), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.003 0.001 HIS R 321 PHE 0.011 0.001 PHE A 189 TYR 0.019 0.001 TYR R 93 ARG 0.004 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03561 ( 486) hydrogen bonds : angle 4.44580 ( 1404) SS BOND : bond 0.00283 ( 2) SS BOND : angle 0.52885 ( 4) covalent geometry : bond 0.00271 ( 9137) covalent geometry : angle 0.49830 (12378) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 150 time to evaluate : 0.922 Fit side-chains REVERT: R 102 LYS cc_start: 0.8080 (pttt) cc_final: 0.7703 (mtmm) REVERT: R 132 MET cc_start: 0.7164 (mmm) cc_final: 0.6749 (mmt) REVERT: R 213 ARG cc_start: 0.6228 (OUTLIER) cc_final: 0.5954 (ptp-110) REVERT: R 257 MET cc_start: 0.8665 (ttp) cc_final: 0.8455 (ttt) REVERT: R 283 MET cc_start: 0.7052 (tmm) cc_final: 0.6769 (tpt) REVERT: A 9 ASP cc_start: 0.8187 (m-30) cc_final: 0.7700 (t0) REVERT: A 188 HIS cc_start: 0.8040 (m-70) cc_final: 0.7675 (t-90) REVERT: A 231 ASP cc_start: 0.7047 (t70) cc_final: 0.6685 (t0) REVERT: A 244 HIS cc_start: 0.7929 (m170) cc_final: 0.7539 (m90) REVERT: A 308 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.7238 (mp0) REVERT: A 349 LYS cc_start: 0.8324 (mttt) cc_final: 0.8060 (mttm) REVERT: B 36 ASN cc_start: 0.7887 (m-40) cc_final: 0.7361 (p0) REVERT: B 43 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.8126 (mt) REVERT: B 46 ARG cc_start: 0.8486 (mtp180) cc_final: 0.7817 (mtt-85) REVERT: B 59 TYR cc_start: 0.8992 (m-80) cc_final: 0.8585 (m-80) REVERT: B 98 SER cc_start: 0.8934 (m) cc_final: 0.8664 (t) REVERT: B 292 PHE cc_start: 0.8879 (m-10) cc_final: 0.8301 (m-80) REVERT: E 11 LEU cc_start: 0.8421 (mm) cc_final: 0.8093 (pp) outliers start: 27 outliers final: 20 residues processed: 168 average time/residue: 0.2162 time to fit residues: 49.4018 Evaluate side-chains 170 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 147 time to evaluate : 0.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 198 SER Chi-restraints excluded: chain E residue 200 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 51 optimal weight: 1.9990 chunk 56 optimal weight: 2.9990 chunk 2 optimal weight: 7.9990 chunk 78 optimal weight: 2.9990 chunk 62 optimal weight: 0.8980 chunk 31 optimal weight: 4.9990 chunk 64 optimal weight: 1.9990 chunk 84 optimal weight: 10.0000 chunk 108 optimal weight: 10.0000 chunk 53 optimal weight: 6.9990 chunk 6 optimal weight: 7.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 ASN E 187 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.138519 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.101246 restraints weight = 10374.784| |-----------------------------------------------------------------------------| r_work (start): 0.3105 rms_B_bonded: 1.98 r_work: 0.2882 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.2725 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.2725 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.4940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 9139 Z= 0.205 Angle : 0.560 11.311 12382 Z= 0.297 Chirality : 0.043 0.216 1406 Planarity : 0.004 0.049 1554 Dihedral : 4.298 25.813 1271 Min Nonbonded Distance : 2.534 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 3.16 % Allowed : 13.88 % Favored : 82.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.08 (0.25), residues: 1122 helix: 2.33 (0.25), residues: 418 sheet: -0.14 (0.30), residues: 285 loop : -0.24 (0.29), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 99 HIS 0.006 0.001 HIS B 62 PHE 0.014 0.001 PHE A 189 TYR 0.024 0.002 TYR B 264 ARG 0.004 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.04064 ( 486) hydrogen bonds : angle 4.67515 ( 1404) SS BOND : bond 0.00335 ( 2) SS BOND : angle 0.74386 ( 4) covalent geometry : bond 0.00485 ( 9137) covalent geometry : angle 0.55995 (12378) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 151 time to evaluate : 1.011 Fit side-chains revert: symmetry clash REVERT: R 102 LYS cc_start: 0.8111 (pttt) cc_final: 0.7729 (mtmm) REVERT: R 127 SER cc_start: 0.8054 (OUTLIER) cc_final: 0.7822 (p) REVERT: R 132 MET cc_start: 0.7247 (mmm) cc_final: 0.6807 (mmt) REVERT: R 206 PHE cc_start: 0.6705 (p90) cc_final: 0.4841 (m-80) REVERT: R 257 MET cc_start: 0.8753 (ttp) cc_final: 0.8542 (ttt) REVERT: R 283 MET cc_start: 0.7112 (tmm) cc_final: 0.6645 (tpt) REVERT: A 9 ASP cc_start: 0.8391 (m-30) cc_final: 0.7920 (t0) REVERT: A 188 HIS cc_start: 0.8115 (m-70) cc_final: 0.7757 (t-170) REVERT: A 231 ASP cc_start: 0.7352 (t70) cc_final: 0.7011 (t0) REVERT: A 308 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7373 (mp0) REVERT: A 330 LYS cc_start: 0.7987 (mttt) cc_final: 0.7635 (mmmm) REVERT: A 349 LYS cc_start: 0.8501 (mttt) cc_final: 0.8275 (mttm) REVERT: B 36 ASN cc_start: 0.7920 (m-40) cc_final: 0.7402 (p0) REVERT: B 46 ARG cc_start: 0.8613 (mtp180) cc_final: 0.7871 (mtt-85) REVERT: B 59 TYR cc_start: 0.9060 (m-80) cc_final: 0.8629 (m-80) REVERT: B 98 SER cc_start: 0.8977 (m) cc_final: 0.8643 (t) REVERT: B 217 MET cc_start: 0.8514 (ppp) cc_final: 0.8010 (ppp) REVERT: C 47 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7797 (mp0) REVERT: E 11 LEU cc_start: 0.8431 (mm) cc_final: 0.7995 (pp) outliers start: 31 outliers final: 26 residues processed: 173 average time/residue: 0.2231 time to fit residues: 52.3754 Evaluate side-chains 174 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 146 time to evaluate : 0.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 90 LEU Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 198 SER Chi-restraints excluded: chain E residue 214 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 86 optimal weight: 1.9990 chunk 3 optimal weight: 0.0970 chunk 83 optimal weight: 0.3980 chunk 67 optimal weight: 3.9990 chunk 91 optimal weight: 0.9990 chunk 21 optimal weight: 1.9990 chunk 17 optimal weight: 0.5980 chunk 19 optimal weight: 7.9990 chunk 107 optimal weight: 1.9990 chunk 68 optimal weight: 0.8980 chunk 100 optimal weight: 2.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 255 ASN E 187 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.141777 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.105308 restraints weight = 10452.117| |-----------------------------------------------------------------------------| r_work (start): 0.3321 rms_B_bonded: 1.87 r_work: 0.3156 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.3004 rms_B_bonded: 3.99 restraints_weight: 0.2500 r_work (final): 0.3004 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 moved from start: 0.4876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 9139 Z= 0.109 Angle : 0.497 11.654 12382 Z= 0.263 Chirality : 0.041 0.220 1406 Planarity : 0.004 0.045 1554 Dihedral : 4.018 26.559 1271 Min Nonbonded Distance : 2.547 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 2.35 % Allowed : 15.00 % Favored : 82.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.10 (0.25), residues: 1122 helix: 2.30 (0.25), residues: 419 sheet: -0.09 (0.31), residues: 276 loop : -0.20 (0.28), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.004 0.001 HIS R 321 PHE 0.010 0.001 PHE B 199 TYR 0.022 0.001 TYR R 229 ARG 0.004 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03518 ( 486) hydrogen bonds : angle 4.45746 ( 1404) SS BOND : bond 0.00297 ( 2) SS BOND : angle 0.47095 ( 4) covalent geometry : bond 0.00241 ( 9137) covalent geometry : angle 0.49699 (12378) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 148 time to evaluate : 1.017 Fit side-chains REVERT: R 102 LYS cc_start: 0.8066 (pttt) cc_final: 0.7771 (mtmm) REVERT: R 132 MET cc_start: 0.7201 (mmm) cc_final: 0.6772 (mmt) REVERT: R 206 PHE cc_start: 0.6591 (p90) cc_final: 0.4893 (m-80) REVERT: R 213 ARG cc_start: 0.6156 (OUTLIER) cc_final: 0.5850 (ptp-110) REVERT: R 257 MET cc_start: 0.8651 (ttp) cc_final: 0.8445 (ttt) REVERT: R 283 MET cc_start: 0.7003 (tmm) cc_final: 0.6461 (tpt) REVERT: A 188 HIS cc_start: 0.7926 (m-70) cc_final: 0.7695 (t-170) REVERT: A 231 ASP cc_start: 0.7209 (t70) cc_final: 0.6914 (t0) REVERT: A 308 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.7260 (mp0) REVERT: A 349 LYS cc_start: 0.8403 (mttt) cc_final: 0.8156 (mttm) REVERT: B 36 ASN cc_start: 0.7892 (m-40) cc_final: 0.7384 (p0) REVERT: B 59 TYR cc_start: 0.8898 (m-80) cc_final: 0.8512 (m-80) REVERT: B 98 SER cc_start: 0.8945 (m) cc_final: 0.8637 (t) REVERT: B 217 MET cc_start: 0.8478 (ppp) cc_final: 0.8029 (ppp) REVERT: B 292 PHE cc_start: 0.8874 (m-10) cc_final: 0.8286 (m-80) REVERT: C 47 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7761 (mp0) REVERT: E 11 LEU cc_start: 0.8433 (mm) cc_final: 0.8042 (pp) outliers start: 23 outliers final: 21 residues processed: 164 average time/residue: 0.2157 time to fit residues: 49.2674 Evaluate side-chains 166 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 143 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 90 LEU Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 198 SER Chi-restraints excluded: chain E residue 214 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 23 optimal weight: 3.9990 chunk 103 optimal weight: 4.9990 chunk 104 optimal weight: 0.8980 chunk 83 optimal weight: 10.0000 chunk 87 optimal weight: 2.9990 chunk 54 optimal weight: 3.9990 chunk 100 optimal weight: 0.0470 chunk 62 optimal weight: 0.9990 chunk 41 optimal weight: 0.9980 chunk 42 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 overall best weight: 0.9882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 88 ASN B 110 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.152283 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3289 r_free = 0.3289 target = 0.115441 restraints weight = 10034.702| |-----------------------------------------------------------------------------| r_work (start): 0.3262 rms_B_bonded: 1.86 r_work: 0.3115 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.2964 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.2964 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.4946 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 9139 Z= 0.126 Angle : 0.507 11.573 12382 Z= 0.268 Chirality : 0.041 0.216 1406 Planarity : 0.004 0.047 1554 Dihedral : 3.972 23.517 1271 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 2.45 % Allowed : 15.31 % Favored : 82.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.12 (0.25), residues: 1122 helix: 2.29 (0.25), residues: 419 sheet: -0.15 (0.30), residues: 289 loop : -0.11 (0.29), residues: 414 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.004 0.001 HIS R 321 PHE 0.011 0.001 PHE A 189 TYR 0.019 0.001 TYR R 229 ARG 0.004 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03580 ( 486) hydrogen bonds : angle 4.45469 ( 1404) SS BOND : bond 0.00324 ( 2) SS BOND : angle 0.62257 ( 4) covalent geometry : bond 0.00288 ( 9137) covalent geometry : angle 0.50690 (12378) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 143 time to evaluate : 0.904 Fit side-chains REVERT: R 102 LYS cc_start: 0.8091 (pttt) cc_final: 0.7867 (mtmm) REVERT: R 132 MET cc_start: 0.7390 (mmm) cc_final: 0.6989 (mmt) REVERT: R 213 ARG cc_start: 0.6214 (OUTLIER) cc_final: 0.5914 (ptp-110) REVERT: R 257 MET cc_start: 0.8725 (ttp) cc_final: 0.8479 (ttt) REVERT: R 283 MET cc_start: 0.7091 (tmm) cc_final: 0.6515 (tpt) REVERT: A 231 ASP cc_start: 0.7108 (t70) cc_final: 0.6820 (t0) REVERT: A 308 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: A 349 LYS cc_start: 0.8597 (mttt) cc_final: 0.8377 (mttm) REVERT: B 36 ASN cc_start: 0.7796 (m-40) cc_final: 0.7386 (p0) REVERT: B 46 ARG cc_start: 0.8595 (mtp180) cc_final: 0.7978 (mtt-85) REVERT: B 59 TYR cc_start: 0.8892 (m-80) cc_final: 0.8594 (m-80) REVERT: B 98 SER cc_start: 0.8985 (m) cc_final: 0.8771 (t) REVERT: B 217 MET cc_start: 0.8525 (ppp) cc_final: 0.8107 (ppp) REVERT: B 292 PHE cc_start: 0.8809 (m-10) cc_final: 0.8228 (m-80) REVERT: C 47 GLU cc_start: 0.8167 (mt-10) cc_final: 0.7857 (mp0) REVERT: E 11 LEU cc_start: 0.8341 (mm) cc_final: 0.8110 (pp) outliers start: 24 outliers final: 22 residues processed: 160 average time/residue: 0.2216 time to fit residues: 48.3793 Evaluate side-chains 164 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 140 time to evaluate : 0.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 90 LEU Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 198 SER Chi-restraints excluded: chain E residue 214 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 81 optimal weight: 2.9990 chunk 50 optimal weight: 5.9990 chunk 48 optimal weight: 5.9990 chunk 75 optimal weight: 5.9990 chunk 93 optimal weight: 5.9990 chunk 53 optimal weight: 0.8980 chunk 33 optimal weight: 7.9990 chunk 67 optimal weight: 4.9990 chunk 29 optimal weight: 3.9990 chunk 34 optimal weight: 0.4980 chunk 8 optimal weight: 0.9980 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3572 r_free = 0.3572 target = 0.138155 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.101889 restraints weight = 10426.359| |-----------------------------------------------------------------------------| r_work (start): 0.3279 rms_B_bonded: 2.01 r_work: 0.3058 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.2899 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.2899 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.5165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9139 Z= 0.180 Angle : 0.548 12.060 12382 Z= 0.290 Chirality : 0.043 0.196 1406 Planarity : 0.004 0.045 1554 Dihedral : 4.175 22.797 1271 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 2.65 % Allowed : 15.51 % Favored : 81.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.05 (0.25), residues: 1122 helix: 2.25 (0.25), residues: 417 sheet: -0.21 (0.30), residues: 284 loop : -0.15 (0.29), residues: 421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 82 HIS 0.005 0.001 HIS B 62 PHE 0.014 0.001 PHE A 189 TYR 0.022 0.002 TYR B 264 ARG 0.005 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03864 ( 486) hydrogen bonds : angle 4.60126 ( 1404) SS BOND : bond 0.00380 ( 2) SS BOND : angle 0.80339 ( 4) covalent geometry : bond 0.00422 ( 9137) covalent geometry : angle 0.54755 (12378) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2244 Ramachandran restraints generated. 1122 Oldfield, 0 Emsley, 1122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 143 time to evaluate : 1.043 Fit side-chains REVERT: R 102 LYS cc_start: 0.8092 (pttt) cc_final: 0.7807 (mtmm) REVERT: R 132 MET cc_start: 0.7396 (mmm) cc_final: 0.6952 (mmt) REVERT: R 213 ARG cc_start: 0.6173 (OUTLIER) cc_final: 0.5941 (ptp-110) REVERT: R 257 MET cc_start: 0.8755 (ttp) cc_final: 0.8548 (ttt) REVERT: R 283 MET cc_start: 0.7178 (tmm) cc_final: 0.6658 (tpt) REVERT: A 9 ASP cc_start: 0.8302 (m-30) cc_final: 0.7853 (t0) REVERT: A 231 ASP cc_start: 0.7352 (t70) cc_final: 0.7052 (t0) REVERT: A 244 HIS cc_start: 0.7558 (m90) cc_final: 0.7202 (m90) REVERT: A 308 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.7352 (mp0) REVERT: A 349 LYS cc_start: 0.8589 (mttt) cc_final: 0.8358 (mttm) REVERT: B 36 ASN cc_start: 0.7861 (m-40) cc_final: 0.7382 (p0) REVERT: B 45 MET cc_start: 0.9270 (mtt) cc_final: 0.9054 (mmm) REVERT: B 59 TYR cc_start: 0.9026 (m-80) cc_final: 0.8618 (m-80) REVERT: B 98 SER cc_start: 0.8980 (m) cc_final: 0.8660 (t) REVERT: B 217 MET cc_start: 0.8584 (ppp) cc_final: 0.8106 (ppp) REVERT: B 292 PHE cc_start: 0.8997 (m-10) cc_final: 0.8373 (m-80) REVERT: C 47 GLU cc_start: 0.8185 (mt-10) cc_final: 0.7839 (mp0) REVERT: E 11 LEU cc_start: 0.8378 (mm) cc_final: 0.8023 (pp) outliers start: 26 outliers final: 22 residues processed: 161 average time/residue: 0.2151 time to fit residues: 47.4828 Evaluate side-chains 164 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 140 time to evaluate : 0.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 90 LEU Chi-restraints excluded: chain R residue 204 VAL Chi-restraints excluded: chain R residue 213 ARG Chi-restraints excluded: chain R residue 293 VAL Chi-restraints excluded: chain R residue 314 THR Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain B residue 13 GLN Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 28 ILE Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 91 THR Chi-restraints excluded: chain E residue 99 SER Chi-restraints excluded: chain E residue 198 SER Chi-restraints excluded: chain E residue 214 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 18 optimal weight: 0.8980 chunk 46 optimal weight: 4.9990 chunk 69 optimal weight: 0.8980 chunk 30 optimal weight: 0.9990 chunk 74 optimal weight: 5.9990 chunk 89 optimal weight: 5.9990 chunk 54 optimal weight: 3.9990 chunk 5 optimal weight: 5.9990 chunk 101 optimal weight: 0.6980 chunk 109 optimal weight: 0.9980 chunk 110 optimal weight: 0.9980 overall best weight: 0.8980 ------------------------------------------------------------------------------- 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 = 0.3598 r_free = 0.3598 target = 0.140381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.103610 restraints weight = 10371.200| |-----------------------------------------------------------------------------| r_work (start): 0.3273 rms_B_bonded: 1.87 r_work: 0.3095 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2945 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.2945 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8109 moved from start: 0.5112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9139 Z= 0.122 Angle : 0.502 9.021 12382 Z= 0.269 Chirality : 0.041 0.208 1406 Planarity : 0.004 0.045 1554 Dihedral : 4.041 23.870 1271 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 2.45 % Allowed : 16.02 % Favored : 81.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.45 % 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: 1.10 (0.25), residues: 1122 helix: 2.37 (0.25), residues: 411 sheet: -0.22 (0.30), residues: 287 loop : -0.13 (0.29), residues: 424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.004 0.001 HIS R 321 PHE 0.010 0.001 PHE A 189 TYR 0.018 0.001 TYR R 229 ARG 0.005 0.000 ARG E 219 Details of bonding type rmsd hydrogen bonds : bond 0.03576 ( 486) hydrogen bonds : angle 4.47311 ( 1404) SS BOND : bond 0.00311 ( 2) SS BOND : angle 0.56659 ( 4) covalent geometry : bond 0.00274 ( 9137) covalent geometry : angle 0.50241 (12378) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5415.75 seconds wall clock time: 94 minutes 17.18 seconds (5657.18 seconds total)