Starting phenix.real_space_refine on Thu Mar 13 06:28:54 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411.map" model { file = "/net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7cmv_30411/03_2025/7cmv_30411_neut.cif" } resolution = 2.7 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= 0.009 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 67 5.16 5 C 5575 2.51 5 N 1489 2.21 5 O 1644 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 22 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8775 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1813 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1813 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 222} Chain breaks: 2 Chain: "B" Number of atoms: 2592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2592 Classifications: {'peptide': 337} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 331} Chain: "C" Number of atoms: 447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 447 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 4, 'TRANS': 53} Chain: "E" Number of atoms: 1777 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1777 Classifications: {'peptide': 231} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 9, 'TRANS': 219} Chain breaks: 1 Chain: "R" Number of atoms: 2128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2128 Classifications: {'peptide': 272} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 261} Chain breaks: 1 Chain: "R" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 18 Unusual residues: {'G6O': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.17, per 1000 atoms: 0.59 Number of scatterers: 8775 At special positions: 0 Unit cell: (104.442, 129.792, 114.582, 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 67 16.00 O 1644 8.00 N 1489 7.00 C 5575 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.03 Simple disulfide: pdb=" SG CYS R 103 " - pdb=" SG CYS R 181 " distance=2.03 Simple disulfide: pdb=" SG CYS R 355 " - pdb=" SG CYS R 358 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.19 Conformation dependent library (CDL) restraints added in 970.6 milliseconds 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2104 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 13 sheets defined 41.0% alpha, 23.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.05 Creating SS restraints... Processing helix chain 'A' and resid 6 through 32 removed outlier: 3.816A pdb=" N ARG A 32 " --> pdb=" O GLU A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 42 through 44 No H-bonds generated for 'chain 'A' and resid 42 through 44' Processing helix chain 'A' and resid 45 through 57 Processing helix chain 'A' and resid 207 through 216 removed outlier: 4.265A pdb=" N ILE A 212 " --> pdb=" O LYS A 209 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N HIS A 213 " --> pdb=" O LYS A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 232 removed outlier: 4.118A pdb=" N TYR A 230 " --> pdb=" O LEU A 227 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASP A 231 " --> pdb=" O SER A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 255 Processing helix chain 'A' and resid 256 through 260 removed outlier: 4.068A pdb=" N THR A 260 " --> pdb=" O LYS A 257 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 279 removed outlier: 3.832A pdb=" N GLU A 276 " --> pdb=" O ASP A 272 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS A 279 " --> pdb=" O GLU A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 removed outlier: 3.623A pdb=" N ILE A 285 " --> pdb=" O PRO A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 310 removed outlier: 3.795A pdb=" N LEU A 310 " --> pdb=" O GLN A 306 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 352 removed outlier: 4.394A pdb=" N VAL A 332 " --> pdb=" O ASP A 328 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLN A 333 " --> pdb=" O THR A 329 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 25 removed outlier: 3.540A pdb=" N CYS B 25 " --> pdb=" O ALA B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 35 Processing helix chain 'C' and resid 8 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: 4.039A 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 Processing helix chain 'E' and resid 220 through 224 Processing helix chain 'R' and resid 33 through 57 Processing helix chain 'R' and resid 62 through 82 removed outlier: 4.109A pdb=" N LEU R 67 " --> pdb=" O THR R 63 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N VAL R 68 " --> pdb=" O THR R 64 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 93 Processing helix chain 'R' and resid 99 through 134 Processing helix chain 'R' and resid 134 through 139 Processing helix chain 'R' and resid 140 through 142 No H-bonds generated for 'chain 'R' and resid 140 through 142' Processing helix chain 'R' and resid 143 through 170 removed outlier: 3.557A pdb=" N ARG R 149 " --> pdb=" O SER R 145 " (cutoff:3.500A) Proline residue: R 167 - end of helix removed outlier: 3.515A pdb=" N PHE R 170 " --> pdb=" O CYS R 166 " (cutoff:3.500A) Processing helix chain 'R' and resid 185 through 197 removed outlier: 3.917A pdb=" N ILE R 190 " --> pdb=" O PRO R 186 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N TYR R 191 " --> pdb=" O ASP R 187 " (cutoff:3.500A) Processing helix chain 'R' and resid 197 through 223 Processing helix chain 'R' and resid 322 through 355 Proline residue: R 344 - end of helix Processing helix chain 'R' and resid 361 through 385 removed outlier: 3.691A pdb=" N ASN R 375 " --> pdb=" O LEU R 371 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N SER R 376 " --> pdb=" O GLY R 372 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA R 377 " --> pdb=" O TYR R 373 " (cutoff:3.500A) Proline residue: R 380 - end of helix Processing helix chain 'R' and resid 387 through 400 removed outlier: 3.818A pdb=" N CYS R 400 " --> pdb=" O LYS R 396 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 191 removed outlier: 6.555A pdb=" N VAL A 34 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N PHE A 199 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N LEU A 36 " --> pdb=" O PHE A 199 " (cutoff:3.500A) removed outlier: 9.281A pdb=" N ALA A 220 " --> pdb=" O GLU A 33 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 8.295A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N LEU A 39 " --> pdb=" O CYS A 224 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51 removed outlier: 6.781A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.584A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE B 80 " --> pdb=" O SER B 72 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N LEU B 79 " --> pdb=" O ALA B 92 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA B 92 " --> pdb=" O LEU B 79 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ILE B 81 " --> pdb=" O VAL B 90 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.675A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.671A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.875A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.745A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA B 203 " --> pdb=" O SER B 207 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.400A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER B 245 " --> pdb=" O THR B 249 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N THR B 249 " --> pdb=" O SER B 245 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278 removed outlier: 4.041A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN B 293 " --> pdb=" O TYR B 289 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AB1, first strand: chain 'E' and resid 10 through 12 removed outlier: 6.764A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 140 through 141 removed outlier: 3.501A pdb=" N ALA E 211 " --> pdb=" O SER E 208 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 146 through 148 removed outlier: 3.896A pdb=" N GLU E 246 " --> pdb=" O VAL E 147 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY E 225 " --> pdb=" O LEU E 245 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU E 174 " --> pdb=" O TYR E 190 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N TYR E 190 " --> pdb=" O LEU E 174 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N TRP E 176 " --> pdb=" O LEU E 188 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASN E 194 " --> pdb=" O TYR E 190 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 146 through 148 removed outlier: 3.896A pdb=" N GLU E 246 " --> pdb=" O VAL E 147 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY E 225 " --> pdb=" O LEU E 245 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N THR E 238 " --> pdb=" O GLN E 231 " (cutoff:3.500A) 455 hydrogen bonds defined for protein. 1275 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: 2.55 Time building geometry restraints manager: 2.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1470 1.32 - 1.44: 2418 1.44 - 1.57: 4969 1.57 - 1.69: 3 1.69 - 1.81: 95 Bond restraints: 8955 Sorted by residual: bond pdb=" C2 G6O R 500 " pdb=" C4 G6O R 500 " ideal model delta sigma weight residual 1.392 1.614 -0.222 2.00e-02 2.50e+03 1.23e+02 bond pdb=" C1 G6O R 500 " pdb=" C3 G6O R 500 " ideal model delta sigma weight residual 1.392 1.593 -0.201 2.00e-02 2.50e+03 1.01e+02 bond pdb=" C5 G6O R 500 " pdb=" C6 G6O R 500 " ideal model delta sigma weight residual 1.393 1.200 0.193 2.00e-02 2.50e+03 9.36e+01 bond pdb=" C10 G6O R 500 " pdb=" O2 G6O R 500 " ideal model delta sigma weight residual 1.426 1.259 0.167 2.00e-02 2.50e+03 6.98e+01 bond pdb=" C2 G6O R 500 " pdb=" O1 G6O R 500 " ideal model delta sigma weight residual 1.357 1.231 0.126 2.00e-02 2.50e+03 3.98e+01 ... (remaining 8950 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.27: 12106 3.27 - 6.54: 29 6.54 - 9.82: 2 9.82 - 13.09: 1 13.09 - 16.36: 1 Bond angle restraints: 12139 Sorted by residual: angle pdb=" C10 G6O R 500 " pdb=" O2 G6O R 500 " pdb=" C7 G6O R 500 " ideal model delta sigma weight residual 113.23 129.59 -16.36 3.00e+00 1.11e-01 2.97e+01 angle pdb=" C2 G6O R 500 " pdb=" O1 G6O R 500 " pdb=" C8 G6O R 500 " ideal model delta sigma weight residual 117.80 130.12 -12.32 3.00e+00 1.11e-01 1.69e+01 angle pdb=" C4 G6O R 500 " pdb=" C2 G6O R 500 " pdb=" O1 G6O R 500 " ideal model delta sigma weight residual 117.00 126.76 -9.76 3.00e+00 1.11e-01 1.06e+01 angle pdb=" N HIS R 349 " pdb=" CA HIS R 349 " pdb=" C HIS R 349 " ideal model delta sigma weight residual 111.07 107.80 3.27 1.07e+00 8.73e-01 9.33e+00 angle pdb=" C THR R 348 " pdb=" N HIS R 349 " pdb=" CA HIS R 349 " ideal model delta sigma weight residual 120.44 124.03 -3.59 1.30e+00 5.92e-01 7.64e+00 ... (remaining 12134 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 4967 17.93 - 35.86: 300 35.86 - 53.79: 39 53.79 - 71.72: 15 71.72 - 89.64: 10 Dihedral angle restraints: 5331 sinusoidal: 2071 harmonic: 3260 Sorted by residual: dihedral pdb=" CB CYS E 159 " pdb=" SG CYS E 159 " pdb=" SG CYS E 229 " pdb=" CB CYS E 229 " ideal model delta sinusoidal sigma weight residual 93.00 61.37 31.63 1 1.00e+01 1.00e-02 1.43e+01 dihedral pdb=" CA LEU A 268 " pdb=" C LEU A 268 " pdb=" N ASN A 269 " pdb=" CA ASN A 269 " ideal model delta harmonic sigma weight residual 180.00 -163.41 -16.59 0 5.00e+00 4.00e-02 1.10e+01 dihedral pdb=" CB GLU B 10 " pdb=" CG GLU B 10 " pdb=" CD GLU B 10 " pdb=" OE1 GLU B 10 " ideal model delta sinusoidal sigma weight residual 0.00 89.64 -89.64 1 3.00e+01 1.11e-03 1.06e+01 ... (remaining 5328 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 869 0.027 - 0.053: 327 0.053 - 0.080: 99 0.080 - 0.107: 57 0.107 - 0.134: 41 Chirality restraints: 1393 Sorted by residual: chirality pdb=" CA VAL E 2 " pdb=" N VAL E 2 " pdb=" C VAL E 2 " pdb=" CB VAL E 2 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.46e-01 chirality pdb=" CA ILE B 58 " pdb=" N ILE B 58 " pdb=" C ILE B 58 " pdb=" CB ILE B 58 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.20e-01 chirality pdb=" CA ILE E 216 " pdb=" N ILE E 216 " pdb=" C ILE E 216 " pdb=" CB ILE E 216 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.19e-01 ... (remaining 1390 not shown) Planarity restraints: 1528 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP E 74 " -0.037 5.00e-02 4.00e+02 5.60e-02 5.01e+00 pdb=" N PRO E 75 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO E 75 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO E 75 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA HIS R 349 " 0.007 2.00e-02 2.50e+03 1.54e-02 2.38e+00 pdb=" C HIS R 349 " -0.027 2.00e-02 2.50e+03 pdb=" O HIS R 349 " 0.010 2.00e-02 2.50e+03 pdb=" N VAL R 350 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG C 13 " 0.007 2.00e-02 2.50e+03 1.45e-02 2.09e+00 pdb=" C ARG C 13 " -0.025 2.00e-02 2.50e+03 pdb=" O ARG C 13 " 0.009 2.00e-02 2.50e+03 pdb=" N LYS C 14 " 0.008 2.00e-02 2.50e+03 ... (remaining 1525 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.61: 99 2.61 - 3.18: 7597 3.18 - 3.75: 13212 3.75 - 4.33: 18737 4.33 - 4.90: 32082 Nonbonded interactions: 71727 Sorted by model distance: nonbonded pdb=" OG SER B 245 " pdb=" OD1 ASP B 247 " model vdw 2.032 3.040 nonbonded pdb=" OG1 THR E 150 " pdb=" OE1 GLU E 153 " model vdw 2.091 3.040 nonbonded pdb=" O PHE E 29 " pdb=" NH2 ARG E 72 " model vdw 2.161 3.120 nonbonded pdb=" OD1 ASP A 251 " pdb=" ND2 ASN A 255 " model vdw 2.162 3.120 nonbonded pdb=" OD1 ASP A 315 " pdb=" N THR A 316 " model vdw 2.207 3.120 ... (remaining 71722 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: 0.510 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: 0.080 Process input model: 22.530 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 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 0.222 8955 Z= 0.395 Angle : 0.487 16.359 12139 Z= 0.260 Chirality : 0.039 0.134 1393 Planarity : 0.002 0.056 1528 Dihedral : 12.439 89.644 3218 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 3.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.95 (0.26), residues: 1105 helix: 3.91 (0.25), residues: 374 sheet: 1.44 (0.31), residues: 269 loop : 0.65 (0.30), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP R 85 HIS 0.002 0.000 HIS A 188 PHE 0.009 0.001 PHE R 345 TYR 0.004 0.000 TYR R 212 ARG 0.007 0.000 ARG R 219 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 177 time to evaluate : 0.985 Fit side-chains REVERT: B 19 ARG cc_start: 0.7451 (ttt-90) cc_final: 0.6718 (ttm110) REVERT: B 47 THR cc_start: 0.8744 (t) cc_final: 0.8494 (m) outliers start: 0 outliers final: 0 residues processed: 177 average time/residue: 1.2250 time to fit residues: 230.7233 Evaluate side-chains 131 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 131 time to evaluate : 0.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 92 optimal weight: 0.6980 chunk 83 optimal weight: 10.0000 chunk 46 optimal weight: 5.9990 chunk 28 optimal weight: 5.9990 chunk 56 optimal weight: 8.9990 chunk 44 optimal weight: 0.9990 chunk 86 optimal weight: 3.9990 chunk 33 optimal weight: 7.9990 chunk 52 optimal weight: 9.9990 chunk 64 optimal weight: 0.9990 chunk 99 optimal weight: 7.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS A 244 HIS B 62 HIS B 75 GLN B 175 GLN E 194 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3979 r_free = 0.3979 target = 0.169847 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3474 r_free = 0.3474 target = 0.124150 restraints weight = 9907.903| |-----------------------------------------------------------------------------| r_work (start): 0.3247 rms_B_bonded: 2.06 r_work: 0.3087 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2962 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2962 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8166 moved from start: 0.2310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 8955 Z= 0.301 Angle : 0.631 10.266 12139 Z= 0.333 Chirality : 0.046 0.183 1393 Planarity : 0.004 0.050 1528 Dihedral : 4.307 23.861 1239 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 3.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.22 % Allowed : 8.21 % Favored : 88.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.25 (0.25), residues: 1105 helix: 3.12 (0.25), residues: 392 sheet: 1.12 (0.30), residues: 278 loop : 0.24 (0.29), residues: 435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 82 HIS 0.008 0.002 HIS R 349 PHE 0.017 0.002 PHE R 345 TYR 0.014 0.001 TYR R 383 ARG 0.009 0.001 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 140 time to evaluate : 1.028 Fit side-chains REVERT: A 26 ASP cc_start: 0.8289 (m-30) cc_final: 0.8032 (m-30) REVERT: A 312 LYS cc_start: 0.8019 (mmpt) cc_final: 0.7685 (mmmt) REVERT: B 19 ARG cc_start: 0.7522 (ttt-90) cc_final: 0.6511 (ttm110) REVERT: B 22 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.5542 (mtt180) REVERT: B 197 ARG cc_start: 0.7939 (mmm160) cc_final: 0.7410 (mtp85) REVERT: B 258 ASP cc_start: 0.8608 (t0) cc_final: 0.7375 (t0) REVERT: E 51 ILE cc_start: 0.8287 (OUTLIER) cc_final: 0.8067 (tt) REVERT: E 113 GLN cc_start: 0.8345 (mm110) cc_final: 0.7983 (mm110) REVERT: R 58 ARG cc_start: 0.6838 (tmt-80) cc_final: 0.5176 (mmt180) REVERT: R 212 TYR cc_start: 0.7598 (t80) cc_final: 0.7362 (t80) outliers start: 31 outliers final: 13 residues processed: 161 average time/residue: 1.2090 time to fit residues: 207.7838 Evaluate side-chains 142 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 127 time to evaluate : 0.881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 322 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 86 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 70 SER Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 4 optimal weight: 3.9990 chunk 55 optimal weight: 4.9990 chunk 58 optimal weight: 3.9990 chunk 90 optimal weight: 1.9990 chunk 39 optimal weight: 9.9990 chunk 21 optimal weight: 0.1980 chunk 107 optimal weight: 1.9990 chunk 94 optimal weight: 0.0970 chunk 29 optimal weight: 0.9990 chunk 105 optimal weight: 9.9990 chunk 16 optimal weight: 20.0000 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 ASN B 175 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4000 r_free = 0.4000 target = 0.171921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.127107 restraints weight = 10034.857| |-----------------------------------------------------------------------------| r_work (start): 0.3301 rms_B_bonded: 1.98 r_work: 0.3144 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.3022 rms_B_bonded: 3.94 restraints_weight: 0.2500 r_work (final): 0.3022 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 moved from start: 0.2401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8955 Z= 0.164 Angle : 0.510 8.305 12139 Z= 0.272 Chirality : 0.042 0.172 1393 Planarity : 0.003 0.044 1528 Dihedral : 4.030 22.897 1239 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 4.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 2.81 % Allowed : 11.12 % Favored : 86.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.19 (0.25), residues: 1105 helix: 3.37 (0.25), residues: 384 sheet: 1.07 (0.30), residues: 275 loop : -0.02 (0.29), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.005 0.001 HIS R 349 PHE 0.013 0.001 PHE R 345 TYR 0.008 0.001 TYR R 383 ARG 0.012 0.000 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 136 time to evaluate : 1.015 Fit side-chains REVERT: A 182 THR cc_start: 0.4879 (p) cc_final: 0.4614 (t) REVERT: A 312 LYS cc_start: 0.7974 (mmpt) cc_final: 0.7652 (mmmt) REVERT: A 318 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7534 (tt0) REVERT: B 19 ARG cc_start: 0.7485 (ttt-90) cc_final: 0.6486 (ttm110) REVERT: B 45 MET cc_start: 0.9201 (OUTLIER) cc_final: 0.8693 (mtt) REVERT: B 258 ASP cc_start: 0.8591 (t0) cc_final: 0.8140 (t0) REVERT: B 303 ASP cc_start: 0.8374 (m-30) cc_final: 0.8151 (m-30) REVERT: C 17 GLU cc_start: 0.6642 (OUTLIER) cc_final: 0.6268 (mp0) REVERT: E 113 GLN cc_start: 0.8301 (mm110) cc_final: 0.7929 (mm110) REVERT: R 58 ARG cc_start: 0.6804 (tmt-80) cc_final: 0.5150 (mmt180) outliers start: 27 outliers final: 10 residues processed: 150 average time/residue: 1.3632 time to fit residues: 217.8863 Evaluate side-chains 144 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 131 time to evaluate : 0.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 45 MET Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 50 optimal weight: 0.9980 chunk 82 optimal weight: 8.9990 chunk 55 optimal weight: 0.0870 chunk 61 optimal weight: 3.9990 chunk 68 optimal weight: 6.9990 chunk 52 optimal weight: 5.9990 chunk 86 optimal weight: 0.9990 chunk 78 optimal weight: 7.9990 chunk 77 optimal weight: 0.8980 chunk 13 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 overall best weight: 1.3962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 331 ASN B 175 GLN E 194 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.170876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3516 r_free = 0.3516 target = 0.126945 restraints weight = 9914.563| |-----------------------------------------------------------------------------| r_work (start): 0.3302 rms_B_bonded: 1.91 r_work: 0.3135 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3013 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.3013 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8116 moved from start: 0.2666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8955 Z= 0.188 Angle : 0.523 8.392 12139 Z= 0.276 Chirality : 0.042 0.171 1393 Planarity : 0.004 0.042 1528 Dihedral : 4.099 23.455 1239 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 3.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.01 % Allowed : 12.58 % Favored : 84.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.25), residues: 1105 helix: 3.19 (0.25), residues: 391 sheet: 0.96 (0.30), residues: 278 loop : -0.13 (0.28), residues: 436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 82 HIS 0.004 0.001 HIS R 349 PHE 0.014 0.001 PHE R 345 TYR 0.009 0.001 TYR E 59 ARG 0.012 0.000 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 134 time to evaluate : 1.064 Fit side-chains REVERT: A 273 LEU cc_start: 0.7408 (tt) cc_final: 0.6899 (mp) REVERT: A 312 LYS cc_start: 0.7996 (mmpt) cc_final: 0.7636 (mmmt) REVERT: B 19 ARG cc_start: 0.7512 (ttt-90) cc_final: 0.6507 (ttm110) REVERT: B 45 MET cc_start: 0.9210 (OUTLIER) cc_final: 0.8723 (mtt) REVERT: B 197 ARG cc_start: 0.8295 (tpp80) cc_final: 0.7381 (mtp85) REVERT: B 258 ASP cc_start: 0.8660 (t0) cc_final: 0.8360 (t0) REVERT: B 303 ASP cc_start: 0.8372 (m-30) cc_final: 0.8150 (m-30) REVERT: C 17 GLU cc_start: 0.6646 (OUTLIER) cc_final: 0.6293 (mp0) REVERT: E 18 ARG cc_start: 0.8369 (tpp-160) cc_final: 0.8103 (tpp-160) REVERT: E 113 GLN cc_start: 0.8241 (mm110) cc_final: 0.7911 (mm110) REVERT: R 58 ARG cc_start: 0.6880 (tmt-80) cc_final: 0.5283 (mmt180) REVERT: R 219 ARG cc_start: 0.6021 (tpm170) cc_final: 0.5666 (tpm170) outliers start: 29 outliers final: 12 residues processed: 152 average time/residue: 1.5568 time to fit residues: 252.1882 Evaluate side-chains 144 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 130 time to evaluate : 1.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 45 MET Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 364 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 24 optimal weight: 5.9990 chunk 50 optimal weight: 4.9990 chunk 13 optimal weight: 4.9990 chunk 63 optimal weight: 6.9990 chunk 52 optimal weight: 6.9990 chunk 96 optimal weight: 0.9980 chunk 80 optimal weight: 10.0000 chunk 100 optimal weight: 0.7980 chunk 106 optimal weight: 7.9990 chunk 79 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN E 194 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.169971 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.122624 restraints weight = 9884.106| |-----------------------------------------------------------------------------| r_work (start): 0.3236 rms_B_bonded: 1.92 r_work: 0.3089 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2963 rms_B_bonded: 4.06 restraints_weight: 0.2500 r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.3038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 8955 Z= 0.294 Angle : 0.594 9.480 12139 Z= 0.311 Chirality : 0.044 0.191 1393 Planarity : 0.004 0.046 1528 Dihedral : 4.446 25.645 1239 Min Nonbonded Distance : 2.360 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.64 % Allowed : 13.10 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.68 (0.25), residues: 1105 helix: 2.89 (0.25), residues: 392 sheet: 0.84 (0.31), residues: 269 loop : -0.34 (0.28), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 169 HIS 0.006 0.001 HIS R 349 PHE 0.016 0.002 PHE R 345 TYR 0.011 0.001 TYR R 383 ARG 0.014 0.001 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 130 time to evaluate : 1.203 Fit side-chains REVERT: A 273 LEU cc_start: 0.7429 (OUTLIER) cc_final: 0.6895 (mp) REVERT: A 312 LYS cc_start: 0.7933 (mmpt) cc_final: 0.7612 (mmmt) REVERT: B 19 ARG cc_start: 0.7564 (ttt-90) cc_final: 0.6575 (ttp80) REVERT: B 22 ARG cc_start: 0.6626 (OUTLIER) cc_final: 0.5571 (mtt180) REVERT: B 258 ASP cc_start: 0.8769 (t0) cc_final: 0.7651 (t0) REVERT: B 262 MET cc_start: 0.8974 (ttm) cc_final: 0.8717 (ttm) REVERT: B 303 ASP cc_start: 0.8490 (m-30) cc_final: 0.8280 (m-30) REVERT: C 17 GLU cc_start: 0.6697 (OUTLIER) cc_final: 0.6345 (mp0) REVERT: C 48 ASP cc_start: 0.8236 (t0) cc_final: 0.8027 (t0) REVERT: E 18 ARG cc_start: 0.8349 (tpp-160) cc_final: 0.8066 (tpp-160) REVERT: E 113 GLN cc_start: 0.8341 (mm110) cc_final: 0.8015 (mm110) REVERT: R 58 ARG cc_start: 0.7018 (tmt-80) cc_final: 0.5387 (mmt180) REVERT: R 212 TYR cc_start: 0.7719 (t80) cc_final: 0.7493 (t80) REVERT: R 330 MET cc_start: 0.8226 (tpp) cc_final: 0.8006 (tpp) outliers start: 35 outliers final: 14 residues processed: 153 average time/residue: 1.2667 time to fit residues: 207.0525 Evaluate side-chains 145 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 128 time to evaluate : 0.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 213 VAL Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 364 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 16 optimal weight: 3.9990 chunk 9 optimal weight: 0.9990 chunk 42 optimal weight: 4.9990 chunk 69 optimal weight: 0.7980 chunk 36 optimal weight: 4.9990 chunk 106 optimal weight: 5.9990 chunk 75 optimal weight: 1.9990 chunk 95 optimal weight: 5.9990 chunk 1 optimal weight: 0.8980 chunk 40 optimal weight: 3.9990 chunk 94 optimal weight: 6.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN E 194 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.168843 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.124741 restraints weight = 9895.034| |-----------------------------------------------------------------------------| r_work (start): 0.3288 rms_B_bonded: 1.83 r_work: 0.3122 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.3002 rms_B_bonded: 3.68 restraints_weight: 0.2500 r_work (final): 0.3002 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8146 moved from start: 0.3043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 8955 Z= 0.217 Angle : 0.543 8.985 12139 Z= 0.286 Chirality : 0.042 0.155 1393 Planarity : 0.004 0.061 1528 Dihedral : 4.262 24.601 1239 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 3.33 % Allowed : 14.86 % Favored : 81.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % 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: 1.71 (0.25), residues: 1105 helix: 3.02 (0.26), residues: 388 sheet: 0.83 (0.31), residues: 268 loop : -0.39 (0.28), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 82 HIS 0.004 0.001 HIS R 349 PHE 0.016 0.001 PHE R 345 TYR 0.009 0.001 TYR R 383 ARG 0.015 0.000 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 131 time to evaluate : 0.974 Fit side-chains REVERT: A 273 LEU cc_start: 0.7392 (tt) cc_final: 0.6883 (mp) REVERT: A 312 LYS cc_start: 0.7911 (mmpt) cc_final: 0.7596 (mmmt) REVERT: B 19 ARG cc_start: 0.7356 (ttt-90) cc_final: 0.6431 (ttp80) REVERT: B 217 MET cc_start: 0.8927 (OUTLIER) cc_final: 0.7469 (pmt) REVERT: B 258 ASP cc_start: 0.8701 (t0) cc_final: 0.8340 (t0) REVERT: B 303 ASP cc_start: 0.8403 (m-30) cc_final: 0.8175 (m-30) REVERT: C 17 GLU cc_start: 0.6636 (OUTLIER) cc_final: 0.6305 (mp0) REVERT: E 18 ARG cc_start: 0.8298 (tpp-160) cc_final: 0.8004 (tpp-160) REVERT: E 43 LYS cc_start: 0.8009 (mppt) cc_final: 0.7803 (mppt) REVERT: E 113 GLN cc_start: 0.8288 (mm110) cc_final: 0.7971 (mm110) REVERT: R 58 ARG cc_start: 0.7011 (tmt-80) cc_final: 0.5401 (mmt180) REVERT: R 354 HIS cc_start: 0.7581 (m-70) cc_final: 0.7330 (m90) outliers start: 32 outliers final: 18 residues processed: 151 average time/residue: 1.1812 time to fit residues: 190.5960 Evaluate side-chains 148 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 128 time to evaluate : 1.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 335 LEU Chi-restraints excluded: chain R residue 364 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 46 optimal weight: 5.9990 chunk 101 optimal weight: 2.9990 chunk 17 optimal weight: 8.9990 chunk 81 optimal weight: 6.9990 chunk 78 optimal weight: 4.9990 chunk 29 optimal weight: 4.9990 chunk 7 optimal weight: 0.9980 chunk 48 optimal weight: 0.9980 chunk 51 optimal weight: 1.9990 chunk 104 optimal weight: 0.9990 chunk 26 optimal weight: 0.8980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN E 194 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.170302 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.123333 restraints weight = 9978.295| |-----------------------------------------------------------------------------| r_work (start): 0.3270 rms_B_bonded: 1.92 r_work: 0.3125 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3000 rms_B_bonded: 4.07 restraints_weight: 0.2500 r_work (final): 0.3000 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.3027 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8955 Z= 0.171 Angle : 0.513 8.390 12139 Z= 0.271 Chirality : 0.041 0.157 1393 Planarity : 0.004 0.066 1528 Dihedral : 4.093 22.992 1239 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 3.12 % Allowed : 15.28 % Favored : 81.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.79 (0.25), residues: 1105 helix: 3.12 (0.26), residues: 391 sheet: 0.83 (0.31), residues: 267 loop : -0.36 (0.28), residues: 447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 82 HIS 0.004 0.001 HIS R 349 PHE 0.015 0.001 PHE R 345 TYR 0.007 0.001 TYR R 383 ARG 0.016 0.000 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 132 time to evaluate : 0.950 Fit side-chains REVERT: A 273 LEU cc_start: 0.7275 (OUTLIER) cc_final: 0.6775 (mp) REVERT: A 312 LYS cc_start: 0.7940 (mmpt) cc_final: 0.7628 (mmmt) REVERT: B 19 ARG cc_start: 0.7383 (ttt-90) cc_final: 0.6391 (ttp80) REVERT: B 22 ARG cc_start: 0.6584 (OUTLIER) cc_final: 0.5652 (mtt180) REVERT: B 118 ASP cc_start: 0.8348 (OUTLIER) cc_final: 0.7976 (p0) REVERT: B 156 GLN cc_start: 0.9070 (OUTLIER) cc_final: 0.8816 (pt0) REVERT: B 217 MET cc_start: 0.8944 (OUTLIER) cc_final: 0.7513 (pmt) REVERT: B 258 ASP cc_start: 0.8698 (t0) cc_final: 0.7673 (t0) REVERT: B 262 MET cc_start: 0.8939 (ttm) cc_final: 0.8698 (ttm) REVERT: B 303 ASP cc_start: 0.8439 (m-30) cc_final: 0.8232 (m-30) REVERT: C 17 GLU cc_start: 0.6644 (OUTLIER) cc_final: 0.6319 (mp0) REVERT: C 48 ASP cc_start: 0.8201 (t0) cc_final: 0.7990 (t0) REVERT: E 113 GLN cc_start: 0.8278 (mm110) cc_final: 0.7966 (mm110) REVERT: R 58 ARG cc_start: 0.6803 (tmt-80) cc_final: 0.5210 (mmt180) REVERT: R 330 MET cc_start: 0.8225 (tpp) cc_final: 0.7701 (mmt) outliers start: 30 outliers final: 17 residues processed: 150 average time/residue: 1.3457 time to fit residues: 214.6668 Evaluate side-chains 149 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 126 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 156 GLN Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 87 optimal weight: 7.9990 chunk 71 optimal weight: 1.9990 chunk 26 optimal weight: 4.9990 chunk 98 optimal weight: 2.9990 chunk 8 optimal weight: 0.6980 chunk 77 optimal weight: 3.9990 chunk 7 optimal weight: 6.9990 chunk 22 optimal weight: 7.9990 chunk 23 optimal weight: 5.9990 chunk 12 optimal weight: 2.9990 chunk 55 optimal weight: 20.0000 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN E 194 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.165437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.117730 restraints weight = 10127.861| |-----------------------------------------------------------------------------| r_work (start): 0.3265 rms_B_bonded: 2.03 r_work: 0.3129 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3005 rms_B_bonded: 4.08 restraints_weight: 0.2500 r_work (final): 0.3005 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.3211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 8955 Z= 0.292 Angle : 0.593 9.316 12139 Z= 0.311 Chirality : 0.044 0.164 1393 Planarity : 0.004 0.066 1528 Dihedral : 4.415 25.560 1239 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 3.74 % Allowed : 14.76 % Favored : 81.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % 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: 1.53 (0.25), residues: 1105 helix: 2.84 (0.26), residues: 390 sheet: 0.74 (0.31), residues: 269 loop : -0.48 (0.28), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 82 HIS 0.005 0.001 HIS R 349 PHE 0.016 0.002 PHE R 345 TYR 0.011 0.001 TYR E 103 ARG 0.017 0.001 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 135 time to evaluate : 0.888 Fit side-chains REVERT: A 273 LEU cc_start: 0.7276 (OUTLIER) cc_final: 0.6760 (mp) REVERT: A 312 LYS cc_start: 0.7905 (mmpt) cc_final: 0.7051 (mtpt) REVERT: B 19 ARG cc_start: 0.7342 (ttt-90) cc_final: 0.6415 (ttp80) REVERT: B 22 ARG cc_start: 0.6535 (OUTLIER) cc_final: 0.5474 (mtt180) REVERT: B 118 ASP cc_start: 0.8415 (OUTLIER) cc_final: 0.8087 (p0) REVERT: B 258 ASP cc_start: 0.8760 (t0) cc_final: 0.7655 (t0) REVERT: B 262 MET cc_start: 0.8967 (ttm) cc_final: 0.8728 (ttm) REVERT: B 267 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.8086 (t0) REVERT: B 303 ASP cc_start: 0.8438 (m-30) cc_final: 0.8217 (m-30) REVERT: C 17 GLU cc_start: 0.6643 (OUTLIER) cc_final: 0.6293 (mp0) REVERT: E 113 GLN cc_start: 0.8334 (mm110) cc_final: 0.8011 (mm110) REVERT: R 58 ARG cc_start: 0.6860 (tmt-80) cc_final: 0.5324 (mmt180) REVERT: R 212 TYR cc_start: 0.7626 (t80) cc_final: 0.7397 (t80) REVERT: R 330 MET cc_start: 0.8330 (tpp) cc_final: 0.8083 (tpp) outliers start: 36 outliers final: 19 residues processed: 162 average time/residue: 1.1449 time to fit residues: 198.5227 Evaluate side-chains 159 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 135 time to evaluate : 0.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 156 GLN Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 79 optimal weight: 6.9990 chunk 52 optimal weight: 3.9990 chunk 109 optimal weight: 3.9990 chunk 102 optimal weight: 4.9990 chunk 17 optimal weight: 8.9990 chunk 88 optimal weight: 4.9990 chunk 107 optimal weight: 0.9980 chunk 11 optimal weight: 0.9990 chunk 40 optimal weight: 0.9980 chunk 97 optimal weight: 4.9990 chunk 31 optimal weight: 0.4980 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 13 GLN E 194 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3793 r_free = 0.3793 target = 0.160154 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.118899 restraints weight = 9437.024| |-----------------------------------------------------------------------------| r_work (start): 0.3293 rms_B_bonded: 2.42 r_work: 0.2995 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2867 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.2867 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.3187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8955 Z= 0.198 Angle : 0.538 8.384 12139 Z= 0.284 Chirality : 0.042 0.162 1393 Planarity : 0.004 0.074 1528 Dihedral : 4.226 23.977 1239 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.33 % Allowed : 15.80 % Favored : 80.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % 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: 1.64 (0.25), residues: 1105 helix: 3.01 (0.26), residues: 388 sheet: 0.78 (0.32), residues: 268 loop : -0.46 (0.28), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.004 0.001 HIS R 349 PHE 0.015 0.001 PHE R 345 TYR 0.008 0.001 TYR R 383 ARG 0.018 0.001 ARG A 32 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 133 time to evaluate : 0.881 Fit side-chains REVERT: A 273 LEU cc_start: 0.7308 (OUTLIER) cc_final: 0.6796 (mp) REVERT: A 312 LYS cc_start: 0.7993 (mmpt) cc_final: 0.7156 (mtpt) REVERT: B 19 ARG cc_start: 0.7412 (ttt-90) cc_final: 0.6409 (ttp80) REVERT: B 22 ARG cc_start: 0.6628 (OUTLIER) cc_final: 0.5722 (mtt180) REVERT: B 118 ASP cc_start: 0.8370 (OUTLIER) cc_final: 0.8050 (p0) REVERT: B 258 ASP cc_start: 0.8774 (t0) cc_final: 0.7706 (t0) REVERT: B 262 MET cc_start: 0.8961 (ttm) cc_final: 0.8746 (ttm) REVERT: B 267 ASP cc_start: 0.8438 (OUTLIER) cc_final: 0.8145 (t0) REVERT: B 303 ASP cc_start: 0.8463 (m-30) cc_final: 0.8254 (m-30) REVERT: C 17 GLU cc_start: 0.6667 (OUTLIER) cc_final: 0.6335 (mp0) REVERT: C 48 ASP cc_start: 0.8247 (t0) cc_final: 0.7977 (t0) REVERT: E 43 LYS cc_start: 0.7951 (mppt) cc_final: 0.7603 (mppt) REVERT: E 113 GLN cc_start: 0.8351 (mm110) cc_final: 0.8026 (mm110) REVERT: R 190 ILE cc_start: 0.7474 (OUTLIER) cc_final: 0.7253 (tp) REVERT: R 330 MET cc_start: 0.8366 (tpp) cc_final: 0.7811 (mmt) outliers start: 32 outliers final: 18 residues processed: 154 average time/residue: 1.1644 time to fit residues: 191.5541 Evaluate side-chains 154 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 130 time to evaluate : 0.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 15 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 190 ILE Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 96 optimal weight: 9.9990 chunk 19 optimal weight: 2.9990 chunk 39 optimal weight: 5.9990 chunk 67 optimal weight: 0.3980 chunk 33 optimal weight: 7.9990 chunk 10 optimal weight: 2.9990 chunk 2 optimal weight: 0.7980 chunk 49 optimal weight: 1.9990 chunk 72 optimal weight: 0.2980 chunk 66 optimal weight: 4.9990 chunk 92 optimal weight: 5.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 13 GLN E 194 ASN ** R 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.169114 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.122059 restraints weight = 9940.482| |-----------------------------------------------------------------------------| r_work (start): 0.3242 rms_B_bonded: 1.97 r_work: 0.3103 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2978 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2978 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.3162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8955 Z= 0.184 Angle : 0.530 8.319 12139 Z= 0.280 Chirality : 0.042 0.163 1393 Planarity : 0.004 0.078 1528 Dihedral : 4.144 23.063 1239 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 2.81 % Allowed : 16.42 % Favored : 80.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % 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: 1.71 (0.25), residues: 1105 helix: 3.05 (0.26), residues: 391 sheet: 0.85 (0.32), residues: 266 loop : -0.45 (0.28), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.004 0.001 HIS R 349 PHE 0.014 0.001 PHE R 345 TYR 0.007 0.001 TYR R 383 ARG 0.019 0.001 ARG A 32 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2210 Ramachandran restraints generated. 1105 Oldfield, 0 Emsley, 1105 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 132 time to evaluate : 1.016 Fit side-chains REVERT: A 273 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.6754 (mp) REVERT: A 312 LYS cc_start: 0.7970 (mmpt) cc_final: 0.7137 (mtpt) REVERT: B 19 ARG cc_start: 0.7369 (ttt-90) cc_final: 0.6370 (ttp80) REVERT: B 22 ARG cc_start: 0.6569 (OUTLIER) cc_final: 0.5650 (mtt180) REVERT: B 118 ASP cc_start: 0.8351 (OUTLIER) cc_final: 0.7998 (p0) REVERT: B 258 ASP cc_start: 0.8684 (t0) cc_final: 0.7625 (t0) REVERT: B 262 MET cc_start: 0.8970 (ttm) cc_final: 0.8737 (ttm) REVERT: B 267 ASP cc_start: 0.8421 (OUTLIER) cc_final: 0.8127 (t0) REVERT: B 303 ASP cc_start: 0.8409 (m-30) cc_final: 0.8184 (m-30) REVERT: C 17 GLU cc_start: 0.6636 (OUTLIER) cc_final: 0.6288 (mp0) REVERT: C 48 ASP cc_start: 0.8234 (t0) cc_final: 0.8015 (t0) REVERT: E 113 GLN cc_start: 0.8293 (mm110) cc_final: 0.7963 (mm110) REVERT: R 58 ARG cc_start: 0.6825 (tmt-80) cc_final: 0.5295 (mmt180) REVERT: R 190 ILE cc_start: 0.7476 (OUTLIER) cc_final: 0.7255 (tp) REVERT: R 330 MET cc_start: 0.8326 (tpp) cc_final: 0.7849 (mmt) outliers start: 27 outliers final: 17 residues processed: 149 average time/residue: 1.3536 time to fit residues: 214.5508 Evaluate side-chains 154 residues out of total 962 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 131 time to evaluate : 0.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 ARG Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 182 THR Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 47 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain E residue 216 ILE Chi-restraints excluded: chain R residue 142 THR Chi-restraints excluded: chain R residue 190 ILE Chi-restraints excluded: chain R residue 335 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 57 optimal weight: 6.9990 chunk 7 optimal weight: 0.9990 chunk 22 optimal weight: 5.9990 chunk 74 optimal weight: 5.9990 chunk 102 optimal weight: 5.9990 chunk 41 optimal weight: 0.0980 chunk 76 optimal weight: 0.9980 chunk 56 optimal weight: 1.9990 chunk 95 optimal weight: 0.9980 chunk 23 optimal weight: 4.9990 chunk 31 optimal weight: 1.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 GLN ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 194 ASN ** R 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.162026 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.120967 restraints weight = 9475.098| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 2.42 r_work: 0.3026 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2897 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2897 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.3141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8955 Z= 0.161 Angle : 0.513 7.809 12139 Z= 0.271 Chirality : 0.041 0.163 1393 Planarity : 0.004 0.079 1528 Dihedral : 4.046 22.140 1239 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 2.60 % Allowed : 16.74 % Favored : 80.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.09 % 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: 1.77 (0.25), residues: 1105 helix: 3.14 (0.26), residues: 389 sheet: 0.82 (0.32), residues: 264 loop : -0.40 (0.28), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.003 0.001 HIS R 349 PHE 0.013 0.001 PHE A 189 TYR 0.007 0.001 TYR E 95 ARG 0.019 0.000 ARG A 32 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8692.12 seconds wall clock time: 152 minutes 31.81 seconds (9151.81 seconds total)