Starting phenix.real_space_refine on Mon Mar 11 16:43:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.31 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jzz_36755/03_2024/8jzz_36755.pdb" } resolution = 3.31 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= 0.020 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 52 5.16 5 C 5542 2.51 5 N 1485 2.21 5 O 1601 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ASP 153": "OD1" <-> "OD2" Residue "B TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 14": "OE1" <-> "OE2" Residue "C ASP 252": "OD1" <-> "OD2" Residue "C GLU 277": "OE1" <-> "OE2" Residue "C ASP 299": "OD1" <-> "OD2" Residue "C TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 22": "OE1" <-> "OE2" Residue "G GLU 47": "OE1" <-> "OE2" Residue "H TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 109": "OD1" <-> "OD2" Residue "H TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 220": "OE1" <-> "OE2" Residue "A PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 8680 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 2410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2410 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 60} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 192 Unresolved non-hydrogen angles: 239 Unresolved non-hydrogen dihedrals: 146 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ARG:plan': 7, 'ASN:plan1': 2, 'ASP:plan': 11} Unresolved non-hydrogen planarities: 106 Chain: "C" Number of atoms: 1555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1555 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 4, 'TRANS': 203} Chain breaks: 2 Unresolved non-hydrogen bonds: 95 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 75 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 6, 'ASN:plan1': 3, 'HIS:plan': 1, 'GLU:plan': 4, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 57 Chain: "G" Number of atoms: 395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 395 Classifications: {'peptide': 55} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 4, 'TRANS': 50} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "H" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1658 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 221} Chain breaks: 2 Unresolved non-hydrogen bonds: 117 Unresolved non-hydrogen angles: 140 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 53 Chain: "A" Number of atoms: 2204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2204 Classifications: {'peptide': 293} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 14, 'TRANS': 278} Unresolved non-hydrogen bonds: 122 Unresolved non-hydrogen angles: 153 Unresolved non-hydrogen dihedrals: 104 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'ASP:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 76 Chain: "D" Number of atoms: 458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 458 Classifications: {'peptide': 73} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 24} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 105 Unresolved non-hydrogen angles: 127 Unresolved non-hydrogen dihedrals: 88 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 5, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Time building chain proxies: 5.14, per 1000 atoms: 0.59 Number of scatterers: 8680 At special positions: 0 Unit cell: (85.56, 121.44, 142.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 52 16.00 O 1601 8.00 N 1485 7.00 C 5542 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 159 " - pdb=" SG CYS H 229 " distance=2.03 Simple disulfide: pdb=" SG CYS A 109 " - pdb=" SG CYS A 188 " distance=2.03 Simple disulfide: pdb=" SG CYS D 21 " - pdb=" SG CYS D 47 " distance=2.04 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 54 " distance=2.04 Simple disulfide: pdb=" SG CYS D 34 " - pdb=" SG CYS D 55 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 3.55 Conformation dependent library (CDL) restraints added in 1.9 seconds 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2238 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 13 sheets defined 37.8% alpha, 17.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.95 Creating SS restraints... Processing helix chain 'B' and resid 3 through 25 removed outlier: 3.542A pdb=" N CYS B 25 " --> pdb=" O ALA B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 35 Processing helix chain 'C' and resid 8 through 31 removed outlier: 3.630A pdb=" N ALA C 12 " --> pdb=" O GLU C 8 " (cutoff:3.500A) Processing helix chain 'C' and resid 203 through 205 No H-bonds generated for 'chain 'C' and resid 203 through 205' Processing helix chain 'C' and resid 212 through 217 removed outlier: 3.561A pdb=" N CYS C 215 " --> pdb=" O TRP C 212 " (cutoff:3.500A) Processing helix chain 'C' and resid 246 through 256 removed outlier: 3.580A pdb=" N ASN C 256 " --> pdb=" O ASP C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 257 through 261 removed outlier: 4.098A pdb=" N ILE C 261 " --> pdb=" O LYS C 258 " (cutoff:3.500A) Processing helix chain 'C' and resid 271 through 282 Processing helix chain 'C' and resid 296 through 310 removed outlier: 3.608A pdb=" N ALA C 300 " --> pdb=" O THR C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 330 through 351 Processing helix chain 'G' and resid 9 through 24 Processing helix chain 'G' and resid 29 through 44 Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'A' and resid 34 through 53 removed outlier: 3.884A pdb=" N LEU A 53 " --> pdb=" O LEU A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 64 Processing helix chain 'A' and resid 69 through 71 No H-bonds generated for 'chain 'A' and resid 69 through 71' Processing helix chain 'A' and resid 72 through 88 removed outlier: 3.804A pdb=" N ALA A 88 " --> pdb=" O LEU A 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 88 through 98 removed outlier: 3.626A pdb=" N LEU A 92 " --> pdb=" O ALA A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 140 Proline residue: A 113 - end of helix Processing helix chain 'A' and resid 142 through 146 Processing helix chain 'A' and resid 149 through 174 Proline residue: A 170 - end of helix Processing helix chain 'A' and resid 198 through 212 Processing helix chain 'A' and resid 212 through 230 Processing helix chain 'A' and resid 239 through 268 removed outlier: 4.105A pdb=" N SER A 250 " --> pdb=" O ALA A 246 " (cutoff:3.500A) Proline residue: A 257 - end of helix Processing helix chain 'A' and resid 272 through 303 removed outlier: 4.521A pdb=" N SER A 283 " --> pdb=" O LYS A 279 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N LEU A 284 " --> pdb=" O LYS A 280 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASN A 292 " --> pdb=" O PHE A 288 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N CYS A 293 " --> pdb=" O ALA A 289 " (cutoff:3.500A) Proline residue: A 297 - end of helix removed outlier: 3.817A pdb=" N TYR A 300 " --> pdb=" O ASN A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 314 removed outlier: 3.794A pdb=" N GLY A 309 " --> pdb=" O GLN A 305 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG A 310 " --> pdb=" O GLY A 306 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 11 Processing helix chain 'D' and resid 15 through 26 Processing helix chain 'D' and resid 33 through 40 removed outlier: 3.958A pdb=" N ARG D 37 " --> pdb=" O THR D 33 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 66 removed outlier: 4.128A pdb=" N SER D 66 " --> pdb=" O ARG D 62 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 47 through 51 removed outlier: 4.075A pdb=" N LEU B 336 " --> pdb=" O LEU B 51 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.511A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 102 through 105 removed outlier: 3.748A pdb=" N THR B 102 " --> pdb=" O GLY B 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY B 115 " --> pdb=" O THR B 102 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.538A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 191 through 192 removed outlier: 3.986A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.715A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN B 259 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 284 through 288 removed outlier: 4.193A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 186 through 191 removed outlier: 6.255A pdb=" N VAL C 34 " --> pdb=" O ARG C 198 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N PHE C 200 " --> pdb=" O VAL C 34 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N LEU C 36 " --> pdb=" O PHE C 200 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N ILE C 223 " --> pdb=" O LYS C 35 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N LEU C 37 " --> pdb=" O ILE C 223 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N CYS C 225 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N LEU C 39 " --> pdb=" O CYS C 225 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N ASP C 227 " --> pdb=" O LEU C 39 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ILE C 222 " --> pdb=" O ILE C 266 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N PHE C 268 " --> pdb=" O ILE C 222 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N PHE C 224 " --> pdb=" O PHE C 268 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N ASN C 270 " --> pdb=" O PHE C 224 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N VAL C 226 " --> pdb=" O ASN C 270 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 3 through 7 removed outlier: 3.610A pdb=" N SER H 21 " --> pdb=" O SER H 7 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'H' and resid 10 through 12 removed outlier: 3.864A pdb=" N GLY H 10 " --> pdb=" O THR H 116 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR H 118 " --> pdb=" O GLY H 10 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL H 97 " --> pdb=" O HIS H 35 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 140 through 141 Processing sheet with id=AB3, first strand: chain 'H' and resid 194 through 195 removed outlier: 5.632A pdb=" N LEU H 187 " --> pdb=" O LEU H 178 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N LEU H 178 " --> pdb=" O LEU H 187 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 175 through 179 removed outlier: 3.710A pdb=" N VAL A 176 " --> pdb=" O GLY A 189 " (cutoff:3.500A) 429 hydrogen bonds defined for protein. 1224 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: 2.70 Time building geometry restraints manager: 3.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 2824 1.35 - 1.47: 2239 1.47 - 1.59: 3734 1.59 - 1.72: 0 1.72 - 1.84: 65 Bond restraints: 8862 Sorted by residual: bond pdb=" N ARG H 67 " pdb=" CA ARG H 67 " ideal model delta sigma weight residual 1.456 1.488 -0.033 1.32e-02 5.74e+03 6.17e+00 bond pdb=" N PHE A 307 " pdb=" CA PHE A 307 " ideal model delta sigma weight residual 1.458 1.487 -0.029 1.30e-02 5.92e+03 5.09e+00 bond pdb=" N ARG A 200 " pdb=" CA ARG A 200 " ideal model delta sigma weight residual 1.459 1.485 -0.026 1.17e-02 7.31e+03 4.90e+00 bond pdb=" N LYS A 313 " pdb=" CA LYS A 313 " ideal model delta sigma weight residual 1.456 1.483 -0.027 1.31e-02 5.83e+03 4.12e+00 bond pdb=" N ARG A 310 " pdb=" CA ARG A 310 " ideal model delta sigma weight residual 1.459 1.483 -0.024 1.21e-02 6.83e+03 4.02e+00 ... (remaining 8857 not shown) Histogram of bond angle deviations from ideal: 99.46 - 106.45: 190 106.45 - 113.44: 4893 113.44 - 120.43: 3257 120.43 - 127.42: 3659 127.42 - 134.41: 92 Bond angle restraints: 12091 Sorted by residual: angle pdb=" N GLN A 305 " pdb=" CA GLN A 305 " pdb=" C GLN A 305 " ideal model delta sigma weight residual 112.38 105.83 6.55 1.22e+00 6.72e-01 2.89e+01 angle pdb=" N GLN A 308 " pdb=" CA GLN A 308 " pdb=" C GLN A 308 " ideal model delta sigma weight residual 111.28 106.96 4.32 1.09e+00 8.42e-01 1.57e+01 angle pdb=" N GLY A 306 " pdb=" CA GLY A 306 " pdb=" C GLY A 306 " ideal model delta sigma weight residual 114.67 111.17 3.50 1.10e+00 8.26e-01 1.01e+01 angle pdb=" CA GLY A 309 " pdb=" C GLY A 309 " pdb=" O GLY A 309 " ideal model delta sigma weight residual 120.75 117.48 3.27 1.03e+00 9.43e-01 1.01e+01 angle pdb=" N PHE A 307 " pdb=" CA PHE A 307 " pdb=" C PHE A 307 " ideal model delta sigma weight residual 112.23 108.24 3.99 1.26e+00 6.30e-01 1.00e+01 ... (remaining 12086 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.04: 4669 16.04 - 32.08: 386 32.08 - 48.12: 100 48.12 - 64.16: 16 64.16 - 80.20: 7 Dihedral angle restraints: 5178 sinusoidal: 1715 harmonic: 3463 Sorted by residual: dihedral pdb=" CB CYS D 34 " pdb=" SG CYS D 34 " pdb=" SG CYS D 55 " pdb=" CB CYS D 55 " ideal model delta sinusoidal sigma weight residual -86.00 -152.58 66.58 1 1.00e+01 1.00e-02 5.78e+01 dihedral pdb=" CB CYS H 159 " pdb=" SG CYS H 159 " pdb=" SG CYS H 229 " pdb=" CB CYS H 229 " ideal model delta sinusoidal sigma weight residual 93.00 56.76 36.24 1 1.00e+01 1.00e-02 1.86e+01 dihedral pdb=" CA CYS A 144 " pdb=" C CYS A 144 " pdb=" N GLN A 145 " pdb=" CA GLN A 145 " ideal model delta harmonic sigma weight residual 180.00 159.30 20.70 0 5.00e+00 4.00e-02 1.71e+01 ... (remaining 5175 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 1110 0.046 - 0.092: 252 0.092 - 0.138: 65 0.138 - 0.184: 0 0.184 - 0.229: 1 Chirality restraints: 1428 Sorted by residual: chirality pdb=" CA GLN A 305 " pdb=" N GLN A 305 " pdb=" C GLN A 305 " pdb=" CB GLN A 305 " both_signs ideal model delta sigma weight residual False 2.51 2.74 -0.23 2.00e-01 2.50e+01 1.32e+00 chirality pdb=" CA ARG A 200 " pdb=" N ARG A 200 " pdb=" C ARG A 200 " pdb=" CB ARG A 200 " both_signs ideal model delta sigma weight residual False 2.51 2.64 -0.13 2.00e-01 2.50e+01 4.39e-01 chirality pdb=" CA LEU A 311 " pdb=" N LEU A 311 " pdb=" C LEU A 311 " pdb=" CB LEU A 311 " both_signs ideal model delta sigma weight residual False 2.51 2.64 -0.13 2.00e-01 2.50e+01 3.95e-01 ... (remaining 1425 not shown) Planarity restraints: 1540 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU A 89 " -0.034 5.00e-02 4.00e+02 5.08e-02 4.13e+00 pdb=" N PRO A 90 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO A 90 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 90 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP A 102 " -0.028 5.00e-02 4.00e+02 4.26e-02 2.90e+00 pdb=" N PRO A 103 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO A 103 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 103 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 183 " 0.027 5.00e-02 4.00e+02 4.10e-02 2.70e+00 pdb=" N PRO A 184 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO A 184 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 184 " 0.023 5.00e-02 4.00e+02 ... (remaining 1537 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.74: 741 2.74 - 3.28: 8793 3.28 - 3.82: 14339 3.82 - 4.36: 16174 4.36 - 4.90: 29086 Nonbonded interactions: 69133 Sorted by model distance: nonbonded pdb=" O THR A 229 " pdb=" OG1 THR A 235 " model vdw 2.205 2.440 nonbonded pdb=" OG SER B 161 " pdb=" O THR B 165 " model vdw 2.211 2.440 nonbonded pdb=" OE2 GLU B 215 " pdb=" NH2 ARG B 219 " model vdw 2.227 2.520 nonbonded pdb=" O ALA B 56 " pdb=" OG SER B 334 " model vdw 2.237 2.440 nonbonded pdb=" O ARG H 67 " pdb=" OG1 THR H 84 " model vdw 2.241 2.440 ... (remaining 69128 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.780 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: 10.320 Check model and map are aligned: 0.140 Set scattering table: 0.090 Process input model: 27.060 Find NCS groups from input model: 0.300 Set up NCS constraints: 0.040 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:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6720 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 : 0.002 0.033 8862 Z= 0.151 Angle : 0.535 6.555 12091 Z= 0.308 Chirality : 0.041 0.229 1428 Planarity : 0.004 0.051 1540 Dihedral : 13.165 80.205 2922 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 0.24 % Allowed : 0.72 % Favored : 99.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.38 (0.26), residues: 1178 helix: 1.56 (0.26), residues: 428 sheet: -1.33 (0.34), residues: 252 loop : -1.23 (0.28), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 211 HIS 0.001 0.000 HIS B 91 PHE 0.014 0.001 PHE A 288 TYR 0.011 0.001 TYR H 190 ARG 0.002 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 137 time to evaluate : 0.880 Fit side-chains REVERT: B 17 GLN cc_start: 0.8154 (pt0) cc_final: 0.7733 (pt0) REVERT: B 78 LYS cc_start: 0.7588 (mmtm) cc_final: 0.7242 (mmtt) REVERT: B 181 THR cc_start: 0.7783 (t) cc_final: 0.7575 (p) REVERT: B 284 LEU cc_start: 0.7478 (mt) cc_final: 0.7182 (tt) REVERT: B 323 ASP cc_start: 0.7694 (m-30) cc_final: 0.7462 (m-30) REVERT: C 297 TYR cc_start: 0.6714 (t80) cc_final: 0.6366 (t80) outliers start: 2 outliers final: 1 residues processed: 139 average time/residue: 0.1984 time to fit residues: 38.2906 Evaluate side-chains 114 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 113 time to evaluate : 1.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 98 optimal weight: 0.0670 chunk 88 optimal weight: 0.9990 chunk 49 optimal weight: 0.9990 chunk 30 optimal weight: 4.9990 chunk 59 optimal weight: 3.9990 chunk 47 optimal weight: 1.9990 chunk 91 optimal weight: 0.9980 chunk 35 optimal weight: 0.9990 chunk 55 optimal weight: 4.9990 chunk 68 optimal weight: 0.8980 chunk 106 optimal weight: 4.9990 overall best weight: 0.7922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 HIS C 330 ASN ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6848 moved from start: 0.1204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 8862 Z= 0.241 Angle : 0.546 5.777 12091 Z= 0.291 Chirality : 0.043 0.152 1428 Planarity : 0.004 0.048 1540 Dihedral : 4.373 39.594 1268 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 10.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 1.20 % Allowed : 9.01 % Favored : 89.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.54 (0.26), residues: 1178 helix: 1.44 (0.26), residues: 436 sheet: -1.67 (0.33), residues: 261 loop : -1.21 (0.29), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.005 0.001 HIS B 183 PHE 0.013 0.002 PHE A 307 TYR 0.016 0.002 TYR H 59 ARG 0.005 0.000 ARG H 72 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 124 time to evaluate : 0.999 Fit side-chains REVERT: B 219 ARG cc_start: 0.7024 (mmt-90) cc_final: 0.6456 (mtm110) REVERT: B 284 LEU cc_start: 0.7509 (mt) cc_final: 0.7096 (tt) REVERT: C 297 TYR cc_start: 0.6801 (t80) cc_final: 0.6522 (t80) outliers start: 10 outliers final: 8 residues processed: 128 average time/residue: 0.2034 time to fit residues: 36.3284 Evaluate side-chains 123 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 115 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 113 GLN Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 144 CYS Chi-restraints excluded: chain A residue 293 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 59 optimal weight: 0.0470 chunk 32 optimal weight: 3.9990 chunk 88 optimal weight: 0.6980 chunk 72 optimal weight: 6.9990 chunk 29 optimal weight: 0.7980 chunk 106 optimal weight: 1.9990 chunk 114 optimal weight: 10.0000 chunk 94 optimal weight: 0.8980 chunk 105 optimal weight: 0.0770 chunk 36 optimal weight: 0.7980 chunk 85 optimal weight: 2.9990 overall best weight: 0.4836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 196 HIS C 205 GLN ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6811 moved from start: 0.1340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8862 Z= 0.172 Angle : 0.502 7.968 12091 Z= 0.264 Chirality : 0.041 0.131 1428 Planarity : 0.004 0.048 1540 Dihedral : 4.003 29.510 1266 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 9.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 1.32 % Allowed : 13.34 % Favored : 85.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.42 (0.26), residues: 1178 helix: 1.50 (0.26), residues: 437 sheet: -1.57 (0.33), residues: 259 loop : -1.14 (0.29), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.002 0.000 HIS G 44 PHE 0.009 0.001 PHE B 151 TYR 0.011 0.001 TYR H 103 ARG 0.004 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 121 time to evaluate : 0.990 Fit side-chains REVERT: B 219 ARG cc_start: 0.7063 (mmt-90) cc_final: 0.6530 (ttm-80) REVERT: B 234 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.8145 (m-80) REVERT: B 284 LEU cc_start: 0.7505 (mt) cc_final: 0.7134 (tt) REVERT: C 297 TYR cc_start: 0.6850 (t80) cc_final: 0.6626 (t80) outliers start: 11 outliers final: 8 residues processed: 128 average time/residue: 0.2106 time to fit residues: 37.8242 Evaluate side-chains 123 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 114 time to evaluate : 1.026 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 296 THR Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 293 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 105 optimal weight: 0.0470 chunk 80 optimal weight: 0.8980 chunk 55 optimal weight: 1.9990 chunk 11 optimal weight: 1.9990 chunk 50 optimal weight: 0.7980 chunk 71 optimal weight: 20.0000 chunk 106 optimal weight: 8.9990 chunk 113 optimal weight: 2.9990 chunk 101 optimal weight: 0.6980 chunk 30 optimal weight: 4.9990 chunk 94 optimal weight: 0.9980 overall best weight: 0.6878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 205 GLN ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6855 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.215 Angle : 0.520 8.649 12091 Z= 0.273 Chirality : 0.041 0.130 1428 Planarity : 0.004 0.047 1540 Dihedral : 4.101 28.591 1266 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 10.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 2.88 % Allowed : 14.78 % Favored : 82.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.50 (0.26), residues: 1178 helix: 1.48 (0.25), residues: 437 sheet: -1.66 (0.32), residues: 275 loop : -1.15 (0.29), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.003 0.001 HIS B 183 PHE 0.012 0.001 PHE H 239 TYR 0.014 0.001 TYR H 190 ARG 0.005 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 116 time to evaluate : 1.026 Fit side-chains REVERT: B 234 PHE cc_start: 0.8568 (OUTLIER) cc_final: 0.8249 (m-80) REVERT: B 284 LEU cc_start: 0.7445 (mt) cc_final: 0.7016 (tt) outliers start: 24 outliers final: 15 residues processed: 133 average time/residue: 0.2030 time to fit residues: 38.1199 Evaluate side-chains 127 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 111 time to evaluate : 0.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 296 THR Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain H residue 220 GLU Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 220 ILE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 64 optimal weight: 0.9990 chunk 1 optimal weight: 0.8980 chunk 84 optimal weight: 0.9980 chunk 46 optimal weight: 0.0370 chunk 96 optimal weight: 0.8980 chunk 78 optimal weight: 0.0270 chunk 0 optimal weight: 0.9980 chunk 57 optimal weight: 0.9980 chunk 101 optimal weight: 0.5980 chunk 28 optimal weight: 0.9980 chunk 38 optimal weight: 1.9990 overall best weight: 0.4916 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 119 ASN ** C 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6828 moved from start: 0.1624 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.175 Angle : 0.497 5.493 12091 Z= 0.263 Chirality : 0.041 0.129 1428 Planarity : 0.004 0.047 1540 Dihedral : 3.986 29.551 1266 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 9.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 2.28 % Allowed : 17.31 % Favored : 80.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.39 (0.26), residues: 1178 helix: 1.56 (0.26), residues: 436 sheet: -1.51 (0.33), residues: 264 loop : -1.16 (0.29), residues: 478 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.002 0.001 HIS B 91 PHE 0.015 0.001 PHE A 104 TYR 0.013 0.001 TYR H 103 ARG 0.006 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 114 time to evaluate : 0.867 Fit side-chains REVERT: B 124 TYR cc_start: 0.5623 (m-80) cc_final: 0.5203 (m-80) REVERT: B 219 ARG cc_start: 0.7451 (mpt180) cc_final: 0.6491 (ttm-80) REVERT: B 234 PHE cc_start: 0.8536 (OUTLIER) cc_final: 0.8247 (m-80) REVERT: B 284 LEU cc_start: 0.7456 (mt) cc_final: 0.7051 (tt) outliers start: 19 outliers final: 14 residues processed: 127 average time/residue: 0.2077 time to fit residues: 37.0180 Evaluate side-chains 128 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 113 time to evaluate : 0.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 220 GLU Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 267 PHE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 101 optimal weight: 0.9990 chunk 22 optimal weight: 3.9990 chunk 66 optimal weight: 4.9990 chunk 27 optimal weight: 0.6980 chunk 113 optimal weight: 5.9990 chunk 93 optimal weight: 0.0270 chunk 52 optimal weight: 0.9980 chunk 9 optimal weight: 0.6980 chunk 37 optimal weight: 0.4980 chunk 59 optimal weight: 0.9990 chunk 109 optimal weight: 0.3980 overall best weight: 0.4638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6822 moved from start: 0.1683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.171 Angle : 0.502 10.235 12091 Z= 0.262 Chirality : 0.040 0.126 1428 Planarity : 0.003 0.047 1540 Dihedral : 3.937 28.943 1266 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 2.88 % Allowed : 17.31 % Favored : 79.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.29 (0.26), residues: 1178 helix: 1.63 (0.26), residues: 436 sheet: -1.36 (0.32), residues: 280 loop : -1.15 (0.30), residues: 462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.002 0.000 HIS B 183 PHE 0.015 0.001 PHE A 104 TYR 0.012 0.001 TYR H 190 ARG 0.007 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 117 time to evaluate : 0.988 Fit side-chains REVERT: B 124 TYR cc_start: 0.5522 (m-80) cc_final: 0.5161 (m-80) REVERT: B 234 PHE cc_start: 0.8556 (OUTLIER) cc_final: 0.8240 (m-80) REVERT: B 284 LEU cc_start: 0.7434 (mt) cc_final: 0.7025 (tt) outliers start: 24 outliers final: 19 residues processed: 134 average time/residue: 0.1915 time to fit residues: 36.4131 Evaluate side-chains 132 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 112 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain H residue 220 GLU Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 267 PHE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 12 optimal weight: 0.9990 chunk 64 optimal weight: 0.0050 chunk 82 optimal weight: 1.9990 chunk 95 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 chunk 112 optimal weight: 4.9990 chunk 70 optimal weight: 0.5980 chunk 68 optimal weight: 0.6980 chunk 52 optimal weight: 0.5980 chunk 69 optimal weight: 5.9990 chunk 45 optimal weight: 0.9990 overall best weight: 0.5794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 101 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6842 moved from start: 0.1808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.195 Angle : 0.515 8.613 12091 Z= 0.271 Chirality : 0.041 0.161 1428 Planarity : 0.004 0.047 1540 Dihedral : 3.991 27.899 1266 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.01 % Favored : 94.99 % Rotamer: Outliers : 3.00 % Allowed : 18.03 % Favored : 78.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.33 (0.26), residues: 1178 helix: 1.63 (0.25), residues: 436 sheet: -1.44 (0.32), residues: 289 loop : -1.13 (0.30), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.003 0.001 HIS B 183 PHE 0.016 0.001 PHE A 104 TYR 0.013 0.001 TYR H 190 ARG 0.007 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 116 time to evaluate : 0.977 Fit side-chains REVERT: B 124 TYR cc_start: 0.5565 (m-80) cc_final: 0.5185 (m-80) REVERT: B 219 ARG cc_start: 0.7474 (mpt180) cc_final: 0.6676 (ttm-80) REVERT: B 234 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8253 (m-80) REVERT: B 284 LEU cc_start: 0.7452 (mt) cc_final: 0.7012 (tt) outliers start: 25 outliers final: 22 residues processed: 134 average time/residue: 0.2016 time to fit residues: 37.8488 Evaluate side-chains 132 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 109 time to evaluate : 0.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 220 ILE Chi-restraints excluded: chain A residue 267 PHE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 67 optimal weight: 0.5980 chunk 33 optimal weight: 0.4980 chunk 22 optimal weight: 3.9990 chunk 21 optimal weight: 0.9990 chunk 71 optimal weight: 1.9990 chunk 76 optimal weight: 0.0670 chunk 55 optimal weight: 3.9990 chunk 10 optimal weight: 0.4980 chunk 88 optimal weight: 2.9990 chunk 102 optimal weight: 0.8980 chunk 108 optimal weight: 0.9990 overall best weight: 0.5118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6830 moved from start: 0.1849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.182 Angle : 0.505 6.581 12091 Z= 0.266 Chirality : 0.041 0.153 1428 Planarity : 0.004 0.047 1540 Dihedral : 3.940 28.335 1266 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 10.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Rotamer: Outliers : 3.25 % Allowed : 18.51 % Favored : 78.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.26 (0.26), residues: 1178 helix: 1.69 (0.25), residues: 436 sheet: -1.35 (0.32), residues: 279 loop : -1.17 (0.29), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.002 0.001 HIS B 183 PHE 0.017 0.001 PHE A 104 TYR 0.012 0.001 TYR H 190 ARG 0.008 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 114 time to evaluate : 0.996 Fit side-chains REVERT: B 124 TYR cc_start: 0.5551 (m-80) cc_final: 0.5187 (m-80) REVERT: B 219 ARG cc_start: 0.7501 (mpt180) cc_final: 0.6679 (ttm-80) REVERT: B 234 PHE cc_start: 0.8572 (OUTLIER) cc_final: 0.8288 (m-80) REVERT: B 284 LEU cc_start: 0.7446 (mt) cc_final: 0.7021 (tt) outliers start: 27 outliers final: 22 residues processed: 134 average time/residue: 0.1987 time to fit residues: 37.4878 Evaluate side-chains 132 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 109 time to evaluate : 0.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 63 THR Chi-restraints excluded: chain H residue 158 SER Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 220 ILE Chi-restraints excluded: chain A residue 267 PHE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 98 optimal weight: 0.2980 chunk 105 optimal weight: 0.4980 chunk 108 optimal weight: 0.0870 chunk 63 optimal weight: 0.9990 chunk 45 optimal weight: 0.6980 chunk 82 optimal weight: 2.9990 chunk 32 optimal weight: 0.7980 chunk 94 optimal weight: 0.9980 chunk 99 optimal weight: 0.5980 chunk 104 optimal weight: 0.5980 chunk 69 optimal weight: 0.0870 overall best weight: 0.3136 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 176 GLN H 179 GLN ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6786 moved from start: 0.1889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8862 Z= 0.150 Angle : 0.498 6.243 12091 Z= 0.261 Chirality : 0.040 0.186 1428 Planarity : 0.003 0.046 1540 Dihedral : 3.807 27.996 1266 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 9.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 2.76 % Allowed : 19.59 % Favored : 77.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.19 (0.26), residues: 1178 helix: 1.79 (0.26), residues: 436 sheet: -1.31 (0.33), residues: 273 loop : -1.17 (0.29), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 82 HIS 0.002 0.000 HIS H 35 PHE 0.018 0.001 PHE A 104 TYR 0.011 0.001 TYR H 190 ARG 0.009 0.000 ARG H 160 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 114 time to evaluate : 0.895 Fit side-chains REVERT: B 78 LYS cc_start: 0.7755 (mmtm) cc_final: 0.7539 (mmtt) REVERT: B 124 TYR cc_start: 0.5442 (m-80) cc_final: 0.5170 (m-80) REVERT: B 219 ARG cc_start: 0.7434 (mpt180) cc_final: 0.6701 (ttm-80) REVERT: B 234 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8244 (m-80) REVERT: B 284 LEU cc_start: 0.7438 (mt) cc_final: 0.7067 (tt) REVERT: H 83 MET cc_start: 0.5972 (mmp) cc_final: 0.5503 (mmp) outliers start: 23 outliers final: 18 residues processed: 131 average time/residue: 0.2032 time to fit residues: 37.4076 Evaluate side-chains 129 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 110 time to evaluate : 0.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 186 VAL Chi-restraints excluded: chain A residue 290 TYR Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 111 optimal weight: 2.9990 chunk 67 optimal weight: 0.9990 chunk 52 optimal weight: 1.9990 chunk 77 optimal weight: 0.9980 chunk 116 optimal weight: 2.9990 chunk 107 optimal weight: 0.9990 chunk 92 optimal weight: 0.3980 chunk 9 optimal weight: 0.4980 chunk 71 optimal weight: 4.9990 chunk 56 optimal weight: 0.9990 chunk 73 optimal weight: 0.5980 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6853 moved from start: 0.1976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8862 Z= 0.223 Angle : 0.541 7.729 12091 Z= 0.282 Chirality : 0.041 0.192 1428 Planarity : 0.004 0.064 1540 Dihedral : 4.002 26.947 1266 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 10.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 2.64 % Allowed : 19.95 % Favored : 77.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.29 (0.26), residues: 1178 helix: 1.72 (0.26), residues: 435 sheet: -1.45 (0.31), residues: 289 loop : -1.15 (0.30), residues: 454 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.003 0.001 HIS B 183 PHE 0.018 0.001 PHE A 104 TYR 0.015 0.001 TYR H 190 ARG 0.008 0.000 ARG H 160 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2356 Ramachandran restraints generated. 1178 Oldfield, 0 Emsley, 1178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 115 time to evaluate : 1.030 Fit side-chains REVERT: B 78 LYS cc_start: 0.7901 (mmtm) cc_final: 0.7683 (mmtt) REVERT: B 124 TYR cc_start: 0.5625 (m-80) cc_final: 0.5251 (m-80) REVERT: B 219 ARG cc_start: 0.7520 (mpt180) cc_final: 0.6703 (ttm-80) REVERT: B 234 PHE cc_start: 0.8560 (OUTLIER) cc_final: 0.8275 (m-80) REVERT: H 83 MET cc_start: 0.5856 (mmp) cc_final: 0.5430 (mmp) outliers start: 22 outliers final: 18 residues processed: 131 average time/residue: 0.2017 time to fit residues: 36.8414 Evaluate side-chains 131 residues out of total 1018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 112 time to evaluate : 0.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain C residue 331 ASN Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 168 SER Chi-restraints excluded: chain H residue 220 GLU Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 186 VAL Chi-restraints excluded: chain A residue 220 ILE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 294 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 98 optimal weight: 7.9990 chunk 28 optimal weight: 1.9990 chunk 85 optimal weight: 0.1980 chunk 13 optimal weight: 0.7980 chunk 25 optimal weight: 0.4980 chunk 92 optimal weight: 0.6980 chunk 38 optimal weight: 0.0010 chunk 95 optimal weight: 0.9990 chunk 11 optimal weight: 0.8980 chunk 17 optimal weight: 1.9990 chunk 81 optimal weight: 0.0970 overall best weight: 0.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4349 r_free = 0.4349 target = 0.196880 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4018 r_free = 0.4018 target = 0.158943 restraints weight = 10197.561| |-----------------------------------------------------------------------------| r_work (start): 0.3995 rms_B_bonded: 2.61 r_work: 0.3811 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work (final): 0.3811 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6780 moved from start: 0.1979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8862 Z= 0.148 Angle : 0.501 6.649 12091 Z= 0.261 Chirality : 0.040 0.169 1428 Planarity : 0.004 0.056 1540 Dihedral : 3.806 28.515 1266 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 2.28 % Allowed : 20.79 % Favored : 76.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.70 % 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: -0.16 (0.26), residues: 1178 helix: 1.84 (0.26), residues: 435 sheet: -1.29 (0.32), residues: 274 loop : -1.19 (0.29), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.003 0.000 HIS H 35 PHE 0.019 0.001 PHE A 104 TYR 0.017 0.001 TYR H 103 ARG 0.008 0.000 ARG H 160 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2114.15 seconds wall clock time: 39 minutes 1.95 seconds (2341.95 seconds total)