Starting phenix.real_space_refine on Thu Mar 14 15:59:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc6_37432/03_2024/8wc6_37432_neut_updated.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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 53 5.16 5 C 5875 2.51 5 N 1546 2.21 5 O 1709 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 276": "OE1" <-> "OE2" Residue "A ARG 309": "NH1" <-> "NH2" Residue "S PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 9183 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 1789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1789 Classifications: {'peptide': 227} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 5, 'TRANS': 221} Chain breaks: 4 Unresolved non-hydrogen bonds: 94 Unresolved non-hydrogen angles: 111 Unresolved non-hydrogen dihedrals: 77 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 8, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 65 Chain: "B" Number of atoms: 2476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2476 Classifications: {'peptide': 336} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 5, 'TRANS': 330} Chain breaks: 1 Unresolved non-hydrogen bonds: 111 Unresolved non-hydrogen angles: 134 Unresolved non-hydrogen dihedrals: 88 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 5, 'GLU:plan': 2, 'ARG:plan': 7, 'ASN:plan1': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 78 Chain: "N" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 795 Classifications: {'peptide': 123} Incomplete info: {'truncation_to_alanine': 50} Link IDs: {'PTRANS': 5, 'TRANS': 117} Chain breaks: 4 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 184 Unresolved non-hydrogen dihedrals: 119 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 7, 'GLU:plan': 2, 'ARG:plan': 5, 'ASN:plan1': 2, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 79 Chain: "R" Number of atoms: 2007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 267, 2007 Classifications: {'peptide': 267} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'PTRANS': 12, 'TRANS': 254} Chain breaks: 2 Unresolved non-hydrogen bonds: 131 Unresolved non-hydrogen angles: 155 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 68 Chain: "S" Number of atoms: 1733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1733 Classifications: {'peptide': 232} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 10, 'TRANS': 221} Chain breaks: 1 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 59 Unresolved non-hydrogen dihedrals: 38 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 3, 'TYR:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 40 Chain: "Y" Number of atoms: 374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 374 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 4, 'TRANS': 51} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 69 Unresolved non-hydrogen dihedrals: 49 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 39 Chain: "R" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'PEA': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.39, per 1000 atoms: 0.59 Number of scatterers: 9183 At special positions: 0 Unit cell: (115.6, 91.8, 133.45, 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 53 16.00 O 1709 8.00 N 1546 7.00 C 5875 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS S 96 " distance=2.04 Simple disulfide: pdb=" SG CYS S 159 " - pdb=" SG CYS S 229 " 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: 3.24 Conformation dependent library (CDL) restraints added in 1.7 seconds 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2322 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 27 helices and 16 sheets defined 31.3% alpha, 20.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.74 Creating SS restraints... Processing helix chain 'A' and resid 7 through 32 removed outlier: 4.004A pdb=" N ALA A 32 " --> pdb=" O GLN A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 53 removed outlier: 3.792A pdb=" N ILE A 49 " --> pdb=" O LYS A 46 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N VAL A 50 " --> pdb=" O SER A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 215 removed outlier: 3.743A pdb=" N CYS A 214 " --> pdb=" O TRP A 211 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N PHE A 215 " --> pdb=" O ILE A 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 211 through 215' Processing helix chain 'A' and resid 233 through 244 Processing helix chain 'A' and resid 261 through 269 removed outlier: 3.749A pdb=" N LEU A 269 " --> pdb=" O ALA A 265 " (cutoff:3.500A) Processing helix chain 'A' and resid 280 through 284 removed outlier: 3.955A pdb=" N ALA A 283 " --> pdb=" O PRO A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 299 through 318 Processing helix chain 'A' and resid 338 through 357 Processing helix chain 'B' and resid 5 through 24 removed outlier: 4.266A pdb=" N ALA B 21 " --> pdb=" O GLN B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 34 Processing helix chain 'N' and resid 29 through 31 No H-bonds generated for 'chain 'N' and resid 29 through 31' Processing helix chain 'N' and resid 74 through 76 No H-bonds generated for 'chain 'N' and resid 74 through 76' Processing helix chain 'R' and resid 27 through 49 removed outlier: 3.953A pdb=" N ILE R 32 " --> pdb=" O LEU R 28 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE R 33 " --> pdb=" O MET R 29 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU R 34 " --> pdb=" O SER R 30 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL R 43 " --> pdb=" O GLY R 39 " (cutoff:3.500A) Processing helix chain 'R' and resid 51 through 53 No H-bonds generated for 'chain 'R' and resid 51 through 53' Processing helix chain 'R' and resid 56 through 85 removed outlier: 4.851A pdb=" N ILE R 75 " --> pdb=" O GLY R 72 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N MET R 76 " --> pdb=" O CYS R 73 " (cutoff:3.500A) Proline residue: R 77 - end of helix removed outlier: 3.552A pdb=" N VAL R 84 " --> pdb=" O VAL R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 125 removed outlier: 4.006A pdb=" N SER R 100 " --> pdb=" O LYS R 96 " (cutoff:3.500A) Processing helix chain 'R' and resid 130 through 133 No H-bonds generated for 'chain 'R' and resid 130 through 133' Processing helix chain 'R' and resid 136 through 158 Proline residue: R 150 - end of helix Processing helix chain 'R' and resid 168 through 175 Processing helix chain 'R' and resid 189 through 224 Proline residue: R 201 - end of helix removed outlier: 3.538A pdb=" N PHE R 207 " --> pdb=" O SER R 203 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL R 208 " --> pdb=" O VAL R 204 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 274 Proline residue: R 263 - end of helix Proline residue: R 272 - end of helix Processing helix chain 'R' and resid 280 through 302 removed outlier: 3.558A pdb=" N ASP R 284 " --> pdb=" O SER R 281 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN R 297 " --> pdb=" O SER R 294 " (cutoff:3.500A) Proline residue: R 298 - end of helix removed outlier: 3.549A pdb=" N ALA R 302 " --> pdb=" O MET R 299 " (cutoff:3.500A) Processing helix chain 'R' and resid 306 through 311 Processing helix chain 'S' and resid 29 through 31 No H-bonds generated for 'chain 'S' and resid 29 through 31' Processing helix chain 'Y' and resid 9 through 23 Processing helix chain 'Y' and resid 30 through 43 Processing helix chain 'Y' and resid 45 through 47 No H-bonds generated for 'chain 'Y' and resid 45 through 47' Processing sheet with id= A, first strand: chain 'A' and resid 253 through 259 removed outlier: 4.148A pdb=" N ALA A 220 " --> pdb=" O ARG A 35 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N VAL A 201 " --> pdb=" O LEU A 38 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE A 189 " --> pdb=" O PHE A 196 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 58 through 63 removed outlier: 7.062A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU B 70 " --> pdb=" O TRP B 82 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.931A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG B 137 " --> pdb=" O ILE B 123 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 178 through 180 removed outlier: 3.640A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.917A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE B 199 " --> pdb=" O TRP B 211 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA B 203 " --> pdb=" O SER B 207 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 250 through 254 removed outlier: 3.549A pdb=" N THR B 243 " --> pdb=" O ARG B 251 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA B 231 " --> pdb=" O GLY B 244 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 294 through 298 removed outlier: 3.825A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 327 through 329 removed outlier: 3.567A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'N' and resid 3 through 7 removed outlier: 3.717A pdb=" N GLN N 3 " --> pdb=" O SER N 25 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER N 25 " --> pdb=" O GLN N 3 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'N' and resid 18 through 20 removed outlier: 3.853A pdb=" N THR N 69 " --> pdb=" O GLN N 82 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'N' and resid 34 through 40 removed outlier: 3.597A pdb=" N VAL N 37 " --> pdb=" O TYR N 95 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA N 92 " --> pdb=" O VAL N 124 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR N 122 " --> pdb=" O TYR N 94 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'S' and resid 3 through 7 removed outlier: 3.518A pdb=" N GLN S 3 " --> pdb=" O SER S 25 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'S' and resid 10 through 12 Processing sheet with id= N, first strand: chain 'S' and resid 93 through 99 removed outlier: 3.650A pdb=" N ALA S 49 " --> pdb=" O TRP S 36 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N ARG S 38 " --> pdb=" O TRP S 47 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N TRP S 47 " --> pdb=" O ARG S 38 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'S' and resid 140 through 142 Processing sheet with id= P, first strand: chain 'S' and resid 146 through 148 removed outlier: 6.735A pdb=" N LYS S 244 " --> pdb=" O VAL S 147 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N GLY S 225 " --> pdb=" O LEU S 245 " (cutoff:3.500A) 393 hydrogen bonds defined for protein. 1020 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: 2.86 Time building geometry restraints manager: 3.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 1480 1.30 - 1.43: 2592 1.43 - 1.56: 5237 1.56 - 1.69: 1 1.69 - 1.82: 76 Bond restraints: 9386 Sorted by residual: bond pdb=" CA PHE R 90 " pdb=" C PHE R 90 " ideal model delta sigma weight residual 1.527 1.446 0.081 9.80e-03 1.04e+04 6.87e+01 bond pdb=" C TYR R 171 " pdb=" O TYR R 171 " ideal model delta sigma weight residual 1.236 1.166 0.071 1.15e-02 7.56e+03 3.77e+01 bond pdb=" C VAL R 124 " pdb=" O VAL R 124 " ideal model delta sigma weight residual 1.237 1.171 0.066 1.19e-02 7.06e+03 3.05e+01 bond pdb=" CA VAL R 124 " pdb=" C VAL R 124 " ideal model delta sigma weight residual 1.524 1.452 0.072 1.30e-02 5.92e+03 3.05e+01 bond pdb=" C THR R 268 " pdb=" O THR R 268 " ideal model delta sigma weight residual 1.237 1.172 0.065 1.19e-02 7.06e+03 2.94e+01 ... (remaining 9381 not shown) Histogram of bond angle deviations from ideal: 98.37 - 105.51: 166 105.51 - 112.64: 4883 112.64 - 119.77: 3011 119.77 - 126.90: 4608 126.90 - 134.03: 119 Bond angle restraints: 12787 Sorted by residual: angle pdb=" N VAL R 124 " pdb=" CA VAL R 124 " pdb=" C VAL R 124 " ideal model delta sigma weight residual 110.72 121.03 -10.31 1.01e+00 9.80e-01 1.04e+02 angle pdb=" N MET R 157 " pdb=" CA MET R 157 " pdb=" C MET R 157 " ideal model delta sigma weight residual 111.33 121.98 -10.65 1.21e+00 6.83e-01 7.74e+01 angle pdb=" N VAL R 175 " pdb=" CA VAL R 175 " pdb=" C VAL R 175 " ideal model delta sigma weight residual 111.00 120.53 -9.53 1.09e+00 8.42e-01 7.65e+01 angle pdb=" N SER N 49 " pdb=" CA SER N 49 " pdb=" C SER N 49 " ideal model delta sigma weight residual 108.18 122.93 -14.75 2.01e+00 2.48e-01 5.39e+01 angle pdb=" C VAL R 175 " pdb=" CA VAL R 175 " pdb=" CB VAL R 175 " ideal model delta sigma weight residual 112.24 102.72 9.52 1.34e+00 5.57e-01 5.05e+01 ... (remaining 12782 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 4984 17.98 - 35.96: 382 35.96 - 53.94: 63 53.94 - 71.92: 11 71.92 - 89.90: 5 Dihedral angle restraints: 5445 sinusoidal: 1849 harmonic: 3596 Sorted by residual: dihedral pdb=" C PRO R 127 " pdb=" N PRO R 127 " pdb=" CA PRO R 127 " pdb=" CB PRO R 127 " ideal model delta harmonic sigma weight residual -120.70 -139.85 19.15 0 2.50e+00 1.60e-01 5.87e+01 dihedral pdb=" N PRO R 127 " pdb=" C PRO R 127 " pdb=" CA PRO R 127 " pdb=" CB PRO R 127 " ideal model delta harmonic sigma weight residual 115.10 131.69 -16.59 0 2.50e+00 1.60e-01 4.40e+01 dihedral pdb=" C GLN A 24 " pdb=" N GLN A 24 " pdb=" CA GLN A 24 " pdb=" CB GLN A 24 " ideal model delta harmonic sigma weight residual -122.60 -109.53 -13.07 0 2.50e+00 1.60e-01 2.73e+01 ... (remaining 5442 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.176: 1449 0.176 - 0.352: 29 0.352 - 0.528: 3 0.528 - 0.703: 0 0.703 - 0.879: 1 Chirality restraints: 1482 Sorted by residual: chirality pdb=" CA PRO R 127 " pdb=" N PRO R 127 " pdb=" C PRO R 127 " pdb=" CB PRO R 127 " both_signs ideal model delta sigma weight residual False 2.72 1.84 0.88 2.00e-01 2.50e+01 1.93e+01 chirality pdb=" CA MET R 157 " pdb=" N MET R 157 " pdb=" C MET R 157 " pdb=" CB MET R 157 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.51 2.00e-01 2.50e+01 6.60e+00 chirality pdb=" CA VAL R 124 " pdb=" N VAL R 124 " pdb=" C VAL R 124 " pdb=" CB VAL R 124 " both_signs ideal model delta sigma weight residual False 2.44 2.02 0.42 2.00e-01 2.50e+01 4.34e+00 ... (remaining 1479 not shown) Planarity restraints: 1619 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY R 156 " 0.024 2.00e-02 2.50e+03 4.65e-02 2.16e+01 pdb=" C GLY R 156 " -0.080 2.00e-02 2.50e+03 pdb=" O GLY R 156 " 0.029 2.00e-02 2.50e+03 pdb=" N MET R 157 " 0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA R 123 " -0.023 2.00e-02 2.50e+03 4.55e-02 2.07e+01 pdb=" C ALA R 123 " 0.079 2.00e-02 2.50e+03 pdb=" O ALA R 123 " -0.029 2.00e-02 2.50e+03 pdb=" N VAL R 124 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO R 127 " 0.022 2.00e-02 2.50e+03 4.51e-02 2.03e+01 pdb=" C PRO R 127 " -0.078 2.00e-02 2.50e+03 pdb=" O PRO R 127 " 0.029 2.00e-02 2.50e+03 pdb=" N LEU R 128 " 0.028 2.00e-02 2.50e+03 ... (remaining 1616 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 254 2.68 - 3.24: 8453 3.24 - 3.79: 13369 3.79 - 4.35: 17546 4.35 - 4.90: 30545 Nonbonded interactions: 70167 Sorted by model distance: nonbonded pdb=" O ASP R 126 " pdb=" OD1 ASP R 126 " model vdw 2.130 3.040 nonbonded pdb=" O SER N 85 " pdb=" OG SER N 85 " model vdw 2.150 2.440 nonbonded pdb=" ND2 ASN B 230 " pdb=" OD1 ASP B 246 " model vdw 2.243 2.520 nonbonded pdb=" OD1 ASP B 205 " pdb=" OG SER B 207 " model vdw 2.282 2.440 nonbonded pdb=" O ARG B 68 " pdb=" OG SER B 84 " model vdw 2.285 2.440 ... (remaining 70162 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: 0.340 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 2.200 Check model and map are aligned: 0.160 Set scattering table: 0.070 Process input model: 27.520 Find NCS groups from input model: 0.260 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: 0.000 Load rotamer database and sin/cos tables:2.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 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 : 0.008 0.083 9386 Z= 0.504 Angle : 0.992 14.751 12787 Z= 0.633 Chirality : 0.067 0.879 1482 Planarity : 0.006 0.112 1619 Dihedral : 13.339 89.902 3117 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 1.10 % Allowed : 2.87 % Favored : 96.03 % Cbeta Deviations : 0.17 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.24), residues: 1205 helix: 1.63 (0.28), residues: 383 sheet: 0.11 (0.30), residues: 324 loop : -1.79 (0.25), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP N 47 HIS 0.004 0.001 HIS A 324 PHE 0.023 0.002 PHE N 108 TYR 0.030 0.002 TYR B 59 ARG 0.006 0.000 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 135 time to evaluate : 1.011 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 24 GLN cc_start: 0.7328 (tp-100) cc_final: 0.7114 (mt0) REVERT: S 87 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.6222 (mtm-85) outliers start: 10 outliers final: 3 residues processed: 143 average time/residue: 0.2071 time to fit residues: 41.1555 Evaluate side-chains 110 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 106 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 93 VAL Chi-restraints excluded: chain R residue 126 ASP Chi-restraints excluded: chain R residue 268 THR Chi-restraints excluded: chain S residue 87 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 102 optimal weight: 4.9990 chunk 91 optimal weight: 0.9980 chunk 50 optimal weight: 7.9990 chunk 31 optimal weight: 4.9990 chunk 61 optimal weight: 8.9990 chunk 48 optimal weight: 0.7980 chunk 94 optimal weight: 8.9990 chunk 36 optimal weight: 5.9990 chunk 57 optimal weight: 8.9990 chunk 70 optimal weight: 2.9990 chunk 109 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: A 24 GLN B 88 ASN N 31 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.1406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 9386 Z= 0.241 Angle : 0.564 7.538 12787 Z= 0.303 Chirality : 0.043 0.164 1482 Planarity : 0.005 0.077 1619 Dihedral : 5.408 75.891 1329 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Rotamer: Outliers : 1.10 % Allowed : 8.93 % Favored : 89.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.24), residues: 1205 helix: 1.90 (0.27), residues: 380 sheet: 0.26 (0.29), residues: 322 loop : -1.67 (0.25), residues: 503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 36 HIS 0.008 0.001 HIS A 197 PHE 0.013 0.002 PHE B 199 TYR 0.034 0.002 TYR B 59 ARG 0.005 0.000 ARG A 309 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 110 time to evaluate : 0.984 Fit side-chains REVERT: B 59 TYR cc_start: 0.8055 (m-10) cc_final: 0.7579 (m-10) REVERT: R 157 MET cc_start: 0.7890 (ttt) cc_final: 0.7524 (ttt) REVERT: S 43 LYS cc_start: 0.8837 (mppt) cc_final: 0.8067 (mppt) REVERT: S 99 SER cc_start: 0.8722 (t) cc_final: 0.8504 (t) outliers start: 10 outliers final: 7 residues processed: 117 average time/residue: 0.1638 time to fit residues: 29.0534 Evaluate side-chains 110 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 103 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 179 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 61 optimal weight: 8.9990 chunk 34 optimal weight: 0.8980 chunk 91 optimal weight: 1.9990 chunk 74 optimal weight: 2.9990 chunk 30 optimal weight: 4.9990 chunk 110 optimal weight: 6.9990 chunk 118 optimal weight: 3.9990 chunk 98 optimal weight: 1.9990 chunk 109 optimal weight: 0.9990 chunk 37 optimal weight: 4.9990 chunk 88 optimal weight: 7.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.1763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 9386 Z= 0.177 Angle : 0.497 6.569 12787 Z= 0.267 Chirality : 0.041 0.144 1482 Planarity : 0.004 0.068 1619 Dihedral : 4.179 52.650 1321 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Rotamer: Outliers : 1.65 % Allowed : 10.58 % Favored : 87.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.24), residues: 1205 helix: 1.94 (0.27), residues: 381 sheet: 0.32 (0.29), residues: 326 loop : -1.54 (0.26), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP S 47 HIS 0.005 0.001 HIS A 197 PHE 0.012 0.001 PHE B 199 TYR 0.022 0.001 TYR B 59 ARG 0.002 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 109 time to evaluate : 1.007 Fit side-chains REVERT: B 59 TYR cc_start: 0.8083 (m-10) cc_final: 0.7698 (m-10) REVERT: B 215 GLU cc_start: 0.7353 (pp20) cc_final: 0.6944 (pp20) REVERT: R 157 MET cc_start: 0.7946 (ttt) cc_final: 0.7621 (ttt) outliers start: 15 outliers final: 9 residues processed: 121 average time/residue: 0.1756 time to fit residues: 31.2621 Evaluate side-chains 113 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 104 time to evaluate : 1.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain R residue 60 LEU Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain R residue 268 THR Chi-restraints excluded: chain S residue 179 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 108 optimal weight: 9.9990 chunk 82 optimal weight: 0.0770 chunk 57 optimal weight: 8.9990 chunk 12 optimal weight: 5.9990 chunk 52 optimal weight: 4.9990 chunk 73 optimal weight: 6.9990 chunk 110 optimal weight: 8.9990 chunk 116 optimal weight: 9.9990 chunk 104 optimal weight: 6.9990 chunk 31 optimal weight: 5.9990 chunk 97 optimal weight: 8.9990 overall best weight: 4.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 GLN A 197 HIS B 16 ASN B 75 GLN B 220 GLN S 186 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.2196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.044 9386 Z= 0.412 Angle : 0.627 9.578 12787 Z= 0.339 Chirality : 0.046 0.162 1482 Planarity : 0.005 0.063 1619 Dihedral : 4.800 62.768 1321 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 2.54 % Allowed : 11.69 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.24), residues: 1205 helix: 1.52 (0.27), residues: 378 sheet: 0.23 (0.29), residues: 322 loop : -1.72 (0.25), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 63 HIS 0.007 0.002 HIS A 197 PHE 0.016 0.002 PHE B 151 TYR 0.028 0.002 TYR B 59 ARG 0.005 0.001 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 102 time to evaluate : 0.943 Fit side-chains REVERT: B 59 TYR cc_start: 0.8432 (OUTLIER) cc_final: 0.7689 (m-80) REVERT: B 75 GLN cc_start: 0.8249 (OUTLIER) cc_final: 0.6707 (mp-120) REVERT: B 215 GLU cc_start: 0.7328 (pp20) cc_final: 0.6837 (pp20) REVERT: B 273 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8041 (mp) REVERT: N 34 MET cc_start: 0.8248 (mmm) cc_final: 0.8008 (mmm) REVERT: R 157 MET cc_start: 0.8093 (ttt) cc_final: 0.7791 (ttt) REVERT: R 211 ARG cc_start: 0.7575 (mmm-85) cc_final: 0.7250 (mtp85) outliers start: 23 outliers final: 14 residues processed: 120 average time/residue: 0.1792 time to fit residues: 31.7101 Evaluate side-chains 115 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 98 time to evaluate : 1.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 292 PHE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain R residue 60 LEU Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain R residue 268 THR Chi-restraints excluded: chain S residue 155 VAL Chi-restraints excluded: chain S residue 179 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 66 optimal weight: 5.9990 chunk 1 optimal weight: 3.9990 chunk 87 optimal weight: 0.8980 chunk 48 optimal weight: 5.9990 chunk 99 optimal weight: 5.9990 chunk 80 optimal weight: 7.9990 chunk 0 optimal weight: 0.9990 chunk 59 optimal weight: 0.9990 chunk 104 optimal weight: 4.9990 chunk 29 optimal weight: 1.9990 chunk 39 optimal weight: 9.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 GLN B 75 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.2219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 9386 Z= 0.177 Angle : 0.508 6.742 12787 Z= 0.272 Chirality : 0.041 0.142 1482 Planarity : 0.004 0.060 1619 Dihedral : 4.330 55.489 1321 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 1.87 % Allowed : 13.34 % Favored : 84.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.24), residues: 1205 helix: 1.70 (0.27), residues: 381 sheet: 0.11 (0.29), residues: 317 loop : -1.58 (0.25), residues: 507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 63 HIS 0.003 0.001 HIS A 197 PHE 0.013 0.001 PHE R 207 TYR 0.017 0.001 TYR B 59 ARG 0.004 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 106 time to evaluate : 1.017 Fit side-chains REVERT: B 59 TYR cc_start: 0.8341 (OUTLIER) cc_final: 0.7746 (m-80) REVERT: B 215 GLU cc_start: 0.7413 (pp20) cc_final: 0.6994 (pp20) REVERT: N 34 MET cc_start: 0.8241 (mmm) cc_final: 0.7874 (mmm) REVERT: R 157 MET cc_start: 0.8075 (ttt) cc_final: 0.7778 (ttt) outliers start: 17 outliers final: 10 residues processed: 118 average time/residue: 0.1798 time to fit residues: 31.2008 Evaluate side-chains 114 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 103 time to evaluate : 0.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain R residue 60 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 188 VAL Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 155 VAL Chi-restraints excluded: chain S residue 179 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 105 optimal weight: 5.9990 chunk 23 optimal weight: 6.9990 chunk 68 optimal weight: 9.9990 chunk 28 optimal weight: 7.9990 chunk 117 optimal weight: 2.9990 chunk 97 optimal weight: 8.9990 chunk 54 optimal weight: 0.5980 chunk 9 optimal weight: 2.9990 chunk 38 optimal weight: 8.9990 chunk 61 optimal weight: 0.0040 chunk 112 optimal weight: 3.9990 overall best weight: 2.1198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.2322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 9386 Z= 0.202 Angle : 0.508 7.168 12787 Z= 0.272 Chirality : 0.041 0.143 1482 Planarity : 0.004 0.058 1619 Dihedral : 4.190 51.224 1321 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 3.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.56 % Favored : 95.44 % Rotamer: Outliers : 1.87 % Allowed : 14.22 % Favored : 83.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.24), residues: 1205 helix: 1.73 (0.27), residues: 381 sheet: 0.11 (0.29), residues: 319 loop : -1.55 (0.25), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 63 HIS 0.003 0.001 HIS S 35 PHE 0.012 0.001 PHE R 207 TYR 0.016 0.001 TYR B 59 ARG 0.002 0.000 ARG B 19 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 102 time to evaluate : 1.082 Fit side-chains REVERT: B 59 TYR cc_start: 0.8352 (OUTLIER) cc_final: 0.7659 (m-80) REVERT: B 215 GLU cc_start: 0.7382 (pp20) cc_final: 0.7032 (pp20) REVERT: B 273 ILE cc_start: 0.8625 (OUTLIER) cc_final: 0.8051 (mp) REVERT: N 34 MET cc_start: 0.8331 (mmm) cc_final: 0.7929 (mmm) REVERT: N 39 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.6865 (tp40) outliers start: 17 outliers final: 10 residues processed: 115 average time/residue: 0.1864 time to fit residues: 31.2941 Evaluate side-chains 116 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 103 time to evaluate : 1.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain N residue 39 GLN Chi-restraints excluded: chain R residue 60 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 155 VAL Chi-restraints excluded: chain S residue 179 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 13 optimal weight: 4.9990 chunk 66 optimal weight: 4.9990 chunk 85 optimal weight: 0.4980 chunk 98 optimal weight: 0.0470 chunk 65 optimal weight: 0.0270 chunk 116 optimal weight: 5.9990 chunk 72 optimal weight: 4.9990 chunk 71 optimal weight: 0.8980 chunk 53 optimal weight: 1.9990 chunk 46 optimal weight: 3.9990 chunk 69 optimal weight: 9.9990 overall best weight: 0.6938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.2479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 9386 Z= 0.118 Angle : 0.454 5.763 12787 Z= 0.242 Chirality : 0.040 0.139 1482 Planarity : 0.004 0.057 1619 Dihedral : 3.764 35.098 1321 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 4.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 1.10 % Allowed : 15.33 % Favored : 83.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.24), residues: 1205 helix: 1.90 (0.28), residues: 380 sheet: 0.24 (0.29), residues: 319 loop : -1.42 (0.25), residues: 506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 297 HIS 0.003 0.001 HIS A 197 PHE 0.011 0.001 PHE B 199 TYR 0.014 0.001 TYR B 59 ARG 0.007 0.000 ARG R 211 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 106 time to evaluate : 1.045 Fit side-chains REVERT: B 59 TYR cc_start: 0.8308 (OUTLIER) cc_final: 0.7385 (m-10) REVERT: N 34 MET cc_start: 0.8342 (mmm) cc_final: 0.7817 (mmm) outliers start: 10 outliers final: 3 residues processed: 113 average time/residue: 0.1893 time to fit residues: 31.5013 Evaluate side-chains 105 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 101 time to evaluate : 0.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 155 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 35 optimal weight: 7.9990 chunk 22 optimal weight: 20.0000 chunk 74 optimal weight: 8.9990 chunk 79 optimal weight: 0.7980 chunk 57 optimal weight: 9.9990 chunk 10 optimal weight: 6.9990 chunk 91 optimal weight: 0.9990 chunk 106 optimal weight: 8.9990 chunk 111 optimal weight: 9.9990 chunk 101 optimal weight: 0.3980 chunk 108 optimal weight: 10.0000 overall best weight: 3.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.2469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 9386 Z= 0.300 Angle : 0.560 10.758 12787 Z= 0.298 Chirality : 0.043 0.151 1482 Planarity : 0.004 0.057 1619 Dihedral : 4.171 36.210 1321 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 4.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 1.54 % Allowed : 14.77 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.00 (0.24), residues: 1205 helix: 1.70 (0.27), residues: 381 sheet: 0.20 (0.29), residues: 327 loop : -1.52 (0.25), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 63 HIS 0.004 0.001 HIS S 35 PHE 0.013 0.002 PHE B 151 TYR 0.024 0.002 TYR B 59 ARG 0.004 0.000 ARG R 211 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 104 time to evaluate : 0.934 Fit side-chains REVERT: B 59 TYR cc_start: 0.8425 (OUTLIER) cc_final: 0.7727 (m-80) REVERT: B 273 ILE cc_start: 0.8615 (OUTLIER) cc_final: 0.8022 (mp) REVERT: N 34 MET cc_start: 0.8339 (mmm) cc_final: 0.7926 (mmm) outliers start: 14 outliers final: 8 residues processed: 114 average time/residue: 0.1794 time to fit residues: 30.1141 Evaluate side-chains 112 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 102 time to evaluate : 1.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain R residue 268 THR Chi-restraints excluded: chain S residue 155 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 111 optimal weight: 8.9990 chunk 65 optimal weight: 20.0000 chunk 47 optimal weight: 0.9990 chunk 85 optimal weight: 4.9990 chunk 33 optimal weight: 4.9990 chunk 98 optimal weight: 0.0060 chunk 102 optimal weight: 6.9990 chunk 108 optimal weight: 9.9990 chunk 71 optimal weight: 1.9990 chunk 114 optimal weight: 6.9990 chunk 70 optimal weight: 0.8980 overall best weight: 1.7802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.2510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 9386 Z= 0.176 Angle : 0.494 8.015 12787 Z= 0.263 Chirality : 0.041 0.144 1482 Planarity : 0.004 0.057 1619 Dihedral : 3.950 27.780 1321 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 1.10 % Allowed : 15.66 % Favored : 83.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.24), residues: 1205 helix: 1.77 (0.27), residues: 381 sheet: 0.27 (0.29), residues: 324 loop : -1.46 (0.25), residues: 500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 211 HIS 0.003 0.001 HIS S 35 PHE 0.012 0.001 PHE B 199 TYR 0.018 0.001 TYR B 59 ARG 0.004 0.000 ARG R 211 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 104 time to evaluate : 1.015 Fit side-chains REVERT: B 59 TYR cc_start: 0.8386 (OUTLIER) cc_final: 0.7718 (m-80) REVERT: N 7 SER cc_start: 0.7139 (p) cc_final: 0.6884 (m) REVERT: N 34 MET cc_start: 0.8355 (mmm) cc_final: 0.7907 (mmm) REVERT: N 63 SER cc_start: 0.8767 (m) cc_final: 0.8500 (m) outliers start: 10 outliers final: 7 residues processed: 111 average time/residue: 0.1733 time to fit residues: 28.7951 Evaluate side-chains 112 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 104 time to evaluate : 0.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 336 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 155 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 54 optimal weight: 8.9990 chunk 79 optimal weight: 0.9980 chunk 120 optimal weight: 0.9980 chunk 110 optimal weight: 10.0000 chunk 95 optimal weight: 0.9990 chunk 9 optimal weight: 0.7980 chunk 74 optimal weight: 0.0870 chunk 58 optimal weight: 30.0000 chunk 76 optimal weight: 0.9990 chunk 102 optimal weight: 5.9990 chunk 29 optimal weight: 5.9990 overall best weight: 0.7760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.2646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9386 Z= 0.122 Angle : 0.457 6.957 12787 Z= 0.242 Chirality : 0.039 0.137 1482 Planarity : 0.004 0.056 1619 Dihedral : 3.590 18.330 1321 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 4.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.65 % Favored : 96.35 % Rotamer: Outliers : 0.88 % Allowed : 15.88 % Favored : 83.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.24), residues: 1205 helix: 1.92 (0.28), residues: 383 sheet: 0.40 (0.29), residues: 320 loop : -1.41 (0.26), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 59 HIS 0.003 0.001 HIS A 324 PHE 0.011 0.001 PHE B 199 TYR 0.015 0.001 TYR B 59 ARG 0.003 0.000 ARG R 211 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2410 Ramachandran restraints generated. 1205 Oldfield, 0 Emsley, 1205 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 108 time to evaluate : 1.006 Fit side-chains REVERT: B 59 TYR cc_start: 0.8342 (OUTLIER) cc_final: 0.7412 (m-10) REVERT: N 7 SER cc_start: 0.7137 (p) cc_final: 0.6884 (m) REVERT: N 63 SER cc_start: 0.8748 (OUTLIER) cc_final: 0.8483 (m) REVERT: R 157 MET cc_start: 0.7708 (ttp) cc_final: 0.7487 (tmm) REVERT: R 182 SER cc_start: 0.8440 (OUTLIER) cc_final: 0.8175 (m) outliers start: 8 outliers final: 4 residues processed: 113 average time/residue: 0.1823 time to fit residues: 30.2661 Evaluate side-chains 111 residues out of total 1067 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 104 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 208 VAL Chi-restraints excluded: chain R residue 259 VAL Chi-restraints excluded: chain S residue 155 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 88 optimal weight: 1.9990 chunk 14 optimal weight: 0.0170 chunk 26 optimal weight: 9.9990 chunk 96 optimal weight: 10.0000 chunk 40 optimal weight: 20.0000 chunk 98 optimal weight: 7.9990 chunk 12 optimal weight: 3.9990 chunk 17 optimal weight: 10.0000 chunk 84 optimal weight: 0.5980 chunk 5 optimal weight: 5.9990 chunk 69 optimal weight: 8.9990 overall best weight: 2.5224 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.136326 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.101343 restraints weight = 12080.579| |-----------------------------------------------------------------------------| r_work (start): 0.3186 rms_B_bonded: 2.17 r_work: 0.2967 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.2839 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.2839 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.2584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 9386 Z= 0.229 Angle : 0.526 8.935 12787 Z= 0.277 Chirality : 0.042 0.145 1482 Planarity : 0.004 0.056 1619 Dihedral : 3.845 17.908 1321 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 1.32 % Allowed : 15.66 % Favored : 83.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.24), residues: 1205 helix: 1.86 (0.27), residues: 382 sheet: 0.35 (0.29), residues: 324 loop : -1.43 (0.26), residues: 499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 63 HIS 0.004 0.001 HIS S 35 PHE 0.012 0.001 PHE B 151 TYR 0.020 0.001 TYR B 59 ARG 0.005 0.000 ARG A 309 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2022.88 seconds wall clock time: 36 minutes 59.23 seconds (2219.23 seconds total)