Starting phenix.real_space_refine on Sat Apr 6 21:49:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.11 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xbd_33103/04_2024/7xbd_33103.pdb" } resolution = 3.11 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= -0.001 sd= 0.048 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 56 5.16 5 C 5699 2.51 5 N 1569 2.21 5 O 1657 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 172": "OE1" <-> "OE2" Residue "C ASP 303": "OD1" <-> "OD2" Residue "D ASP 48": "OD1" <-> "OD2" Residue "E PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 8981 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 2179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 277, 2179 Classifications: {'peptide': 277} Link IDs: {'PTRANS': 12, 'TRANS': 264} Chain: "B" Number of atoms: 1867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1867 Classifications: {'peptide': 229} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 223} Chain breaks: 2 Chain: "C" Number of atoms: 2606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2606 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 5, 'TRANS': 333} Chain: "D" Number of atoms: 421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 421 Classifications: {'peptide': 59} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 4, 'TRANS': 54} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 25 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "E" Number of atoms: 1791 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1791 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 10, 'TRANS': 222} Chain breaks: 1 Chain: "F" Number of atoms: 117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 117 Classifications: {'peptide': 16} Link IDs: {'PTRANS': 1, 'TRANS': 14} Time building chain proxies: 5.14, per 1000 atoms: 0.57 Number of scatterers: 8981 At special positions: 0 Unit cell: (90.45, 128.417, 130.65, 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 56 16.00 O 1657 8.00 N 1569 7.00 C 5699 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 98 " - pdb=" SG CYS A 175 " distance=2.03 Simple disulfide: pdb=" SG CYS C 121 " - pdb=" SG CYS C 149 " distance=2.04 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.04 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: 3.15 Conformation dependent library (CDL) restraints added in 1.8 seconds 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2148 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 17 sheets defined 35.9% alpha, 17.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.98 Creating SS restraints... Processing helix chain 'A' and resid 26 through 52 removed outlier: 3.856A pdb=" N LEU A 30 " --> pdb=" O VAL A 26 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR A 44 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL A 46 " --> pdb=" O GLY A 42 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 83 removed outlier: 3.578A pdb=" N PHE A 63 " --> pdb=" O THR A 59 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE A 64 " --> pdb=" O THR A 60 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N PHE A 74 " --> pdb=" O ALA A 70 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE A 75 " --> pdb=" O ASP A 71 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU A 76 " --> pdb=" O LEU A 72 " (cutoff:3.500A) Proline residue: A 80 - end of helix removed outlier: 3.856A pdb=" N ALA A 83 " --> pdb=" O VAL A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 88 Processing helix chain 'A' and resid 96 through 113 removed outlier: 4.830A pdb=" N HIS A 102 " --> pdb=" O CYS A 98 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N PHE A 103 " --> pdb=" O LYS A 99 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N PHE A 106 " --> pdb=" O HIS A 102 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR A 108 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER A 113 " --> pdb=" O MET A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 129 removed outlier: 3.851A pdb=" N LEU A 121 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR A 124 " --> pdb=" O SER A 120 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ILE A 127 " --> pdb=" O ARG A 123 " (cutoff:3.500A) Processing helix chain 'A' and resid 138 through 158 removed outlier: 4.176A pdb=" N ALA A 144 " --> pdb=" O ARG A 140 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA A 145 " --> pdb=" O ASN A 141 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU A 154 " --> pdb=" O TRP A 150 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU A 155 " --> pdb=" O GLY A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 161 No H-bonds generated for 'chain 'A' and resid 159 through 161' Processing helix chain 'A' and resid 180 through 196 removed outlier: 4.265A pdb=" N ALA A 186 " --> pdb=" O PRO A 182 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N MET A 187 " --> pdb=" O ARG A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 215 removed outlier: 3.625A pdb=" N LEU A 201 " --> pdb=" O LEU A 197 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL A 202 " --> pdb=" O LEU A 198 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LEU A 205 " --> pdb=" O LEU A 201 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N TYR A 207 " --> pdb=" O LEU A 203 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA A 208 " --> pdb=" O GLY A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 249 removed outlier: 3.532A pdb=" N VAL A 234 " --> pdb=" O ALA A 230 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N THR A 235 " --> pdb=" O LYS A 231 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL A 241 " --> pdb=" O MET A 237 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU A 244 " --> pdb=" O ILE A 240 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N PHE A 245 " --> pdb=" O VAL A 241 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N CYS A 246 " --> pdb=" O ALA A 242 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU A 247 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TRP A 249 " --> pdb=" O PHE A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 262 removed outlier: 3.762A pdb=" N HIS A 253 " --> pdb=" O TRP A 249 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE A 256 " --> pdb=" O HIS A 252 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU A 257 " --> pdb=" O HIS A 253 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N CYS A 258 " --> pdb=" O ALA A 254 " (cutoff:3.500A) Processing helix chain 'A' and resid 267 through 282 removed outlier: 3.956A pdb=" N ALA A 272 " --> pdb=" O ARG A 268 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N LEU A 273 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG A 274 " --> pdb=" O THR A 270 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE A 275 " --> pdb=" O TYR A 271 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 287 Processing helix chain 'A' and resid 287 through 292 Processing helix chain 'B' and resid 7 through 31 removed outlier: 3.662A pdb=" N ALA B 11 " --> pdb=" O ALA B 7 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU B 14 " --> pdb=" O LYS B 10 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG B 15 " --> pdb=" O ALA B 11 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS B 17 " --> pdb=" O ALA B 13 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG B 31 " --> pdb=" O GLY B 27 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 54 removed outlier: 3.618A pdb=" N ILE B 49 " --> pdb=" O GLY B 45 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL B 50 " --> pdb=" O LYS B 46 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N MET B 53 " --> pdb=" O ILE B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 97 through 101 removed outlier: 3.955A pdb=" N ASN B 101 " --> pdb=" O GLN B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 115 through 117 No H-bonds generated for 'chain 'B' and resid 115 through 117' Processing helix chain 'B' and resid 118 through 129 Processing helix chain 'B' and resid 146 through 156 removed outlier: 3.696A pdb=" N ALA B 150 " --> pdb=" O GLN B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 164 removed outlier: 4.308A pdb=" N TYR B 163 " --> pdb=" O LYS B 159 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 170 removed outlier: 3.606A pdb=" N TYR B 170 " --> pdb=" O PHE B 167 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 202 removed outlier: 3.571A pdb=" N ILE B 193 " --> pdb=" O ALA B 189 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ILE B 200 " --> pdb=" O GLU B 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 223 through 243 removed outlier: 3.703A pdb=" N ASP B 233 " --> pdb=" O ASN B 229 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N MET B 238 " --> pdb=" O ILE B 234 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG B 241 " --> pdb=" O GLN B 237 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 26 removed outlier: 3.669A pdb=" N GLN C 9 " --> pdb=" O ASP C 5 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU C 10 " --> pdb=" O GLN C 6 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLN C 13 " --> pdb=" O GLN C 9 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 34 removed outlier: 3.785A pdb=" N ILE C 33 " --> pdb=" O THR C 29 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 24 removed outlier: 3.637A pdb=" N LYS D 20 " --> pdb=" O VAL D 16 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N MET D 21 " --> pdb=" O GLU D 17 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU D 22 " --> pdb=" O GLN D 18 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 44 removed outlier: 4.096A pdb=" N LEU D 37 " --> pdb=" O ALA D 33 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N MET D 38 " --> pdb=" O ALA D 34 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU D 42 " --> pdb=" O MET D 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 65 removed outlier: 3.664A pdb=" N LYS E 65 " --> pdb=" O ASP E 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 62 through 65' Processing helix chain 'E' and resid 220 through 224 removed outlier: 3.746A pdb=" N ASP E 223 " --> pdb=" O GLU E 220 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N VAL E 224 " --> pdb=" O ALA E 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 220 through 224' Processing helix chain 'F' and resid 3 through 11 removed outlier: 3.643A pdb=" N LEU F 10 " --> pdb=" O SER F 6 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 167 through 168 Processing sheet with id=AA2, first strand: chain 'B' and resid 34 through 37 removed outlier: 6.161A pdb=" N LEU B 34 " --> pdb=" O HIS B 82 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N PHE B 84 " --> pdb=" O LEU B 34 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N LEU B 36 " --> pdb=" O PHE B 84 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL B 76 " --> pdb=" O VAL B 79 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 106 through 110 removed outlier: 6.710A pdb=" N ILE B 106 " --> pdb=" O ILE B 140 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N PHE B 142 " --> pdb=" O ILE B 106 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N PHE B 108 " --> pdb=" O PHE B 142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 49 through 51 Processing sheet with id=AA5, first strand: chain 'C' and resid 58 through 62 removed outlier: 4.056A pdb=" N ALA C 60 " --> pdb=" O ALA C 73 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N SER C 74 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N HIS C 91 " --> pdb=" O ILE C 81 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ASP C 83 " --> pdb=" O LYS C 89 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N LYS C 89 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 105 removed outlier: 6.841A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N TYR C 105 " --> pdb=" O TYR C 111 " (cutoff:3.500A) removed outlier: 7.086A pdb=" N TYR C 111 " --> pdb=" O TYR C 105 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N CYS C 121 " --> pdb=" O GLU C 138 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N GLU C 138 " --> pdb=" O CYS C 121 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N ILE C 123 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG C 134 " --> pdb=" O ASN C 125 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 146 through 151 removed outlier: 3.597A pdb=" N CYS C 148 " --> pdb=" O SER C 160 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ILE C 157 " --> pdb=" O TRP C 169 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR C 178 " --> pdb=" O LEU C 168 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 187 through 192 removed outlier: 6.489A pdb=" N GLY C 202 " --> pdb=" O MET C 188 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU C 190 " --> pdb=" O VAL C 200 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N VAL C 200 " --> pdb=" O LEU C 190 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N LEU C 192 " --> pdb=" O LEU C 198 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N LEU C 198 " --> pdb=" O LEU C 192 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N PHE C 199 " --> pdb=" O TRP C 211 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA C 203 " --> pdb=" O SER C 207 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N SER C 207 " --> pdb=" O ALA C 203 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 229 through 234 removed outlier: 6.446A pdb=" N GLY C 244 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ILE C 232 " --> pdb=" O ALA C 242 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ALA C 242 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N PHE C 234 " --> pdb=" O ALA C 240 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ALA C 240 " --> pdb=" O PHE C 234 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE C 241 " --> pdb=" O PHE C 253 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG C 251 " --> pdb=" O THR C 243 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 273 through 277 removed outlier: 6.329A pdb=" N GLY C 288 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N VAL C 276 " --> pdb=" O LEU C 286 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU C 286 " --> pdb=" O VAL C 276 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 315 through 320 removed outlier: 3.708A pdb=" N CYS C 317 " --> pdb=" O GLY C 330 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLY C 319 " --> pdb=" O ALA C 328 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 3 through 4 Processing sheet with id=AB4, first strand: chain 'E' and resid 10 through 12 removed outlier: 5.950A pdb=" N GLY E 10 " --> pdb=" O THR E 118 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL E 97 " --> pdb=" O HIS E 35 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR E 59 " --> pdb=" O TYR E 50 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 17 through 21 removed outlier: 3.528A pdb=" N THR E 78 " --> pdb=" O ASP E 73 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 146 through 148 Processing sheet with id=AB7, first strand: chain 'E' and resid 158 through 160 removed outlier: 3.513A pdb=" N CYS E 159 " --> pdb=" O PHE E 212 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE E 212 " --> pdb=" O CYS E 159 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ALA E 211 " --> pdb=" O SER E 208 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 174 through 179 removed outlier: 3.607A pdb=" N TYR E 228 " --> pdb=" O PHE E 177 " (cutoff:3.500A) 307 hydrogen bonds defined for protein. 876 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: 2.29 Time building geometry restraints manager: 3.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 2938 1.35 - 1.47: 2269 1.47 - 1.59: 3886 1.59 - 1.71: 0 1.71 - 1.83: 79 Bond restraints: 9172 Sorted by residual: bond pdb=" CB TRP E 47 " pdb=" CG TRP E 47 " ideal model delta sigma weight residual 1.498 1.463 0.035 3.10e-02 1.04e+03 1.30e+00 bond pdb=" CB ASP C 303 " pdb=" CG ASP C 303 " ideal model delta sigma weight residual 1.516 1.541 -0.025 2.50e-02 1.60e+03 9.66e-01 bond pdb=" CB GLN B 89 " pdb=" CG GLN B 89 " ideal model delta sigma weight residual 1.520 1.549 -0.029 3.00e-02 1.11e+03 9.62e-01 bond pdb=" SD MET E 230 " pdb=" CE MET E 230 " ideal model delta sigma weight residual 1.791 1.769 0.022 2.50e-02 1.60e+03 8.01e-01 bond pdb=" CA ILE B 140 " pdb=" CB ILE B 140 " ideal model delta sigma weight residual 1.528 1.539 -0.011 1.34e-02 5.57e+03 7.27e-01 ... (remaining 9167 not shown) Histogram of bond angle deviations from ideal: 98.85 - 105.88: 149 105.88 - 112.91: 4925 112.91 - 119.95: 3051 119.95 - 126.98: 4210 126.98 - 134.01: 105 Bond angle restraints: 12440 Sorted by residual: angle pdb=" N ILE C 270 " pdb=" CA ILE C 270 " pdb=" C ILE C 270 " ideal model delta sigma weight residual 113.71 109.34 4.37 9.50e-01 1.11e+00 2.12e+01 angle pdb=" N VAL B 219 " pdb=" CA VAL B 219 " pdb=" C VAL B 219 " ideal model delta sigma weight residual 113.42 108.79 4.63 1.17e+00 7.31e-01 1.56e+01 angle pdb=" C ARG E 191 " pdb=" N MET E 192 " pdb=" CA MET E 192 " ideal model delta sigma weight residual 121.54 126.88 -5.34 1.91e+00 2.74e-01 7.80e+00 angle pdb=" N TYR E 235 " pdb=" CA TYR E 235 " pdb=" C TYR E 235 " ideal model delta sigma weight residual 109.81 115.81 -6.00 2.21e+00 2.05e-01 7.38e+00 angle pdb=" CA VAL B 219 " pdb=" C VAL B 219 " pdb=" N ASP B 220 " ideal model delta sigma weight residual 118.90 116.51 2.39 9.40e-01 1.13e+00 6.46e+00 ... (remaining 12435 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.20: 4803 17.20 - 34.40: 515 34.40 - 51.61: 106 51.61 - 68.81: 5 68.81 - 86.01: 7 Dihedral angle restraints: 5436 sinusoidal: 2102 harmonic: 3334 Sorted by residual: dihedral pdb=" CB CYS C 121 " pdb=" SG CYS C 121 " pdb=" SG CYS C 149 " pdb=" CB CYS C 149 " ideal model delta sinusoidal sigma weight residual 93.00 166.92 -73.92 1 1.00e+01 1.00e-02 6.94e+01 dihedral pdb=" CA SER C 279 " pdb=" C SER C 279 " pdb=" N LYS C 280 " pdb=" CA LYS C 280 " ideal model delta harmonic sigma weight residual 180.00 156.86 23.14 0 5.00e+00 4.00e-02 2.14e+01 dihedral pdb=" CB CYS A 98 " pdb=" SG CYS A 98 " pdb=" SG CYS A 175 " pdb=" CB CYS A 175 " ideal model delta sinusoidal sigma weight residual -86.00 -54.96 -31.04 1 1.00e+01 1.00e-02 1.37e+01 ... (remaining 5433 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 868 0.031 - 0.062: 368 0.062 - 0.094: 103 0.094 - 0.125: 61 0.125 - 0.156: 9 Chirality restraints: 1409 Sorted by residual: chirality pdb=" CA ILE E 189 " pdb=" N ILE E 189 " pdb=" C ILE E 189 " pdb=" CB ILE E 189 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.09e-01 chirality pdb=" CA VAL A 28 " pdb=" N VAL A 28 " pdb=" C VAL A 28 " pdb=" CB VAL A 28 " both_signs ideal model delta sigma weight residual False 2.44 2.29 0.15 2.00e-01 2.50e+01 5.94e-01 chirality pdb=" CA TYR E 190 " pdb=" N TYR E 190 " pdb=" C TYR E 190 " pdb=" CB TYR E 190 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.10e-01 ... (remaining 1406 not shown) Planarity restraints: 1582 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN D 59 " -0.051 5.00e-02 4.00e+02 7.70e-02 9.50e+00 pdb=" N PRO D 60 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO D 60 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO D 60 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR E 235 " -0.036 5.00e-02 4.00e+02 5.52e-02 4.88e+00 pdb=" N PRO E 236 " 0.096 5.00e-02 4.00e+02 pdb=" CA PRO E 236 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO E 236 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY F 12 " 0.029 5.00e-02 4.00e+02 4.43e-02 3.14e+00 pdb=" N PRO F 13 " -0.077 5.00e-02 4.00e+02 pdb=" CA PRO F 13 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO F 13 " 0.024 5.00e-02 4.00e+02 ... (remaining 1579 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 658 2.74 - 3.28: 8403 3.28 - 3.82: 13687 3.82 - 4.36: 16419 4.36 - 4.90: 29414 Nonbonded interactions: 68581 Sorted by model distance: nonbonded pdb=" OD2 ASP A 122 " pdb=" OH TYR B 243 " model vdw 2.201 2.440 nonbonded pdb=" OG SER C 331 " pdb=" OD1 ASP C 333 " model vdw 2.208 2.440 nonbonded pdb=" OG SER E 158 " pdb=" O PHE E 212 " model vdw 2.212 2.440 nonbonded pdb=" O PHE A 81 " pdb=" OG1 THR A 84 " model vdw 2.225 2.440 nonbonded pdb=" OG SER B 112 " pdb=" O LYS B 145 " model vdw 2.231 2.440 ... (remaining 68576 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: 1.090 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: 3.470 Check model and map are aligned: 0.140 Set scattering table: 0.100 Process input model: 26.490 Find NCS groups from input model: 0.330 Set up NCS constraints: 0.050 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:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7019 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 : 0.003 0.035 9172 Z= 0.173 Angle : 0.531 7.065 12440 Z= 0.281 Chirality : 0.041 0.156 1409 Planarity : 0.004 0.077 1582 Dihedral : 14.055 86.009 3276 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 0.00 % Allowed : 0.10 % Favored : 99.90 % 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: -1.80 (0.25), residues: 1135 helix: -1.09 (0.27), residues: 354 sheet: -0.54 (0.35), residues: 251 loop : -1.51 (0.26), residues: 530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 82 HIS 0.002 0.001 HIS C 62 PHE 0.017 0.001 PHE E 29 TYR 0.018 0.001 TYR C 145 ARG 0.004 0.000 ARG B 94 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 102 time to evaluate : 1.026 Fit side-chains REVERT: D 21 MET cc_start: 0.4760 (mmt) cc_final: 0.3973 (mtm) REVERT: E 213 THR cc_start: 0.7700 (t) cc_final: 0.7340 (m) outliers start: 0 outliers final: 0 residues processed: 102 average time/residue: 0.2505 time to fit residues: 34.6693 Evaluate side-chains 84 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 84 time to evaluate : 1.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 0.0370 chunk 84 optimal weight: 7.9990 chunk 46 optimal weight: 2.9990 chunk 28 optimal weight: 0.7980 chunk 56 optimal weight: 0.9980 chunk 44 optimal weight: 0.8980 chunk 87 optimal weight: 4.9990 chunk 33 optimal weight: 0.7980 chunk 52 optimal weight: 9.9990 chunk 64 optimal weight: 0.9990 chunk 100 optimal weight: 7.9990 overall best weight: 0.7058 ------------------------------------------------------------------------------- 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: 0.6996 moved from start: 0.1223 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9172 Z= 0.184 Angle : 0.552 6.713 12440 Z= 0.289 Chirality : 0.042 0.157 1409 Planarity : 0.004 0.061 1582 Dihedral : 4.325 27.807 1262 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 1.04 % Allowed : 5.91 % Favored : 93.05 % 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: -1.24 (0.25), residues: 1135 helix: 0.10 (0.29), residues: 349 sheet: -0.55 (0.33), residues: 270 loop : -1.59 (0.26), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 47 HIS 0.003 0.001 HIS C 225 PHE 0.009 0.001 PHE C 235 TYR 0.015 0.001 TYR C 145 ARG 0.003 0.000 ARG B 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 100 time to evaluate : 1.042 Fit side-chains revert: symmetry clash REVERT: B 32 ARG cc_start: 0.7110 (mtp180) cc_final: 0.6633 (mmp-170) REVERT: C 251 ARG cc_start: 0.6943 (OUTLIER) cc_final: 0.6412 (ptt180) REVERT: E 213 THR cc_start: 0.7838 (t) cc_final: 0.7454 (m) REVERT: E 227 TYR cc_start: 0.6819 (m-10) cc_final: 0.6570 (m-10) outliers start: 10 outliers final: 7 residues processed: 107 average time/residue: 0.2529 time to fit residues: 36.5967 Evaluate side-chains 101 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 93 time to evaluate : 1.035 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 172 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 56 optimal weight: 0.8980 chunk 31 optimal weight: 4.9990 chunk 83 optimal weight: 0.9980 chunk 68 optimal weight: 0.9980 chunk 27 optimal weight: 1.9990 chunk 100 optimal weight: 20.0000 chunk 109 optimal weight: 0.0980 chunk 89 optimal weight: 0.9990 chunk 34 optimal weight: 9.9990 chunk 81 optimal weight: 0.9990 chunk 99 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7003 moved from start: 0.1546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9172 Z= 0.182 Angle : 0.519 6.533 12440 Z= 0.271 Chirality : 0.041 0.157 1409 Planarity : 0.004 0.058 1582 Dihedral : 4.211 27.772 1262 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 1.35 % Allowed : 9.34 % Favored : 89.32 % 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: -1.11 (0.25), residues: 1135 helix: 0.28 (0.28), residues: 367 sheet: -0.61 (0.33), residues: 271 loop : -1.53 (0.27), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 47 HIS 0.003 0.001 HIS A 102 PHE 0.011 0.001 PHE C 235 TYR 0.016 0.001 TYR C 145 ARG 0.003 0.000 ARG B 15 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 102 time to evaluate : 1.040 Fit side-chains REVERT: A 43 ASN cc_start: 0.5372 (m110) cc_final: 0.5168 (m110) REVERT: B 32 ARG cc_start: 0.7054 (mtp180) cc_final: 0.6573 (mmp-170) REVERT: C 251 ARG cc_start: 0.6990 (OUTLIER) cc_final: 0.6388 (ptt180) REVERT: E 213 THR cc_start: 0.7781 (t) cc_final: 0.7416 (m) outliers start: 13 outliers final: 10 residues processed: 109 average time/residue: 0.2557 time to fit residues: 37.2309 Evaluate side-chains 107 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 96 time to evaluate : 1.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 38 ARG Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 75 optimal weight: 0.7980 chunk 52 optimal weight: 0.0020 chunk 11 optimal weight: 3.9990 chunk 48 optimal weight: 0.8980 chunk 67 optimal weight: 3.9990 chunk 101 optimal weight: 5.9990 chunk 107 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 chunk 28 optimal weight: 1.9990 chunk 89 optimal weight: 0.3980 chunk 60 optimal weight: 2.9990 overall best weight: 0.8190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7014 moved from start: 0.1729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9172 Z= 0.183 Angle : 0.515 6.231 12440 Z= 0.268 Chirality : 0.041 0.157 1409 Planarity : 0.004 0.058 1582 Dihedral : 4.197 27.692 1262 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 2.07 % Allowed : 11.41 % Favored : 86.51 % 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: -1.01 (0.25), residues: 1135 helix: 0.51 (0.29), residues: 358 sheet: -0.73 (0.33), residues: 275 loop : -1.45 (0.27), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 339 HIS 0.003 0.001 HIS A 176 PHE 0.011 0.001 PHE C 235 TYR 0.016 0.001 TYR C 145 ARG 0.002 0.000 ARG B 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 107 time to evaluate : 0.988 Fit side-chains REVERT: A 43 ASN cc_start: 0.5328 (m110) cc_final: 0.5091 (m110) REVERT: B 32 ARG cc_start: 0.7086 (mtp-110) cc_final: 0.6598 (mmp-170) REVERT: B 243 TYR cc_start: 0.7469 (OUTLIER) cc_final: 0.5896 (m-80) REVERT: C 44 GLN cc_start: 0.6999 (tp40) cc_final: 0.6782 (pt0) REVERT: C 251 ARG cc_start: 0.6959 (OUTLIER) cc_final: 0.6252 (ptt180) REVERT: E 213 THR cc_start: 0.7855 (t) cc_final: 0.7475 (m) outliers start: 20 outliers final: 12 residues processed: 120 average time/residue: 0.2591 time to fit residues: 41.4741 Evaluate side-chains 117 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 103 time to evaluate : 1.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 38 ARG Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 1 optimal weight: 0.9990 chunk 79 optimal weight: 4.9990 chunk 44 optimal weight: 4.9990 chunk 91 optimal weight: 0.7980 chunk 74 optimal weight: 7.9990 chunk 0 optimal weight: 8.9990 chunk 54 optimal weight: 0.6980 chunk 96 optimal weight: 0.9980 chunk 27 optimal weight: 0.9990 chunk 36 optimal weight: 0.3980 chunk 21 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- 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: 0.7011 moved from start: 0.1895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9172 Z= 0.174 Angle : 0.503 6.312 12440 Z= 0.262 Chirality : 0.041 0.152 1409 Planarity : 0.004 0.056 1582 Dihedral : 4.135 27.599 1262 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 2.18 % Allowed : 13.80 % Favored : 84.02 % 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: -0.94 (0.25), residues: 1135 helix: 0.65 (0.29), residues: 358 sheet: -0.72 (0.32), residues: 276 loop : -1.47 (0.27), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 36 HIS 0.003 0.001 HIS A 102 PHE 0.012 0.001 PHE E 239 TYR 0.017 0.001 TYR C 145 ARG 0.002 0.000 ARG B 15 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 109 time to evaluate : 0.953 Fit side-chains REVERT: A 43 ASN cc_start: 0.5350 (m110) cc_final: 0.5078 (m110) REVERT: B 32 ARG cc_start: 0.7068 (mtp-110) cc_final: 0.6601 (mmp-170) REVERT: B 243 TYR cc_start: 0.7378 (OUTLIER) cc_final: 0.5638 (m-80) REVERT: C 44 GLN cc_start: 0.7025 (tp40) cc_final: 0.6702 (pt0) REVERT: E 213 THR cc_start: 0.7879 (t) cc_final: 0.7493 (m) outliers start: 21 outliers final: 14 residues processed: 122 average time/residue: 0.2665 time to fit residues: 43.6554 Evaluate side-chains 117 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 102 time to evaluate : 1.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 38 ARG Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 62 optimal weight: 3.9990 chunk 26 optimal weight: 1.9990 chunk 107 optimal weight: 2.9990 chunk 89 optimal weight: 0.3980 chunk 49 optimal weight: 6.9990 chunk 8 optimal weight: 2.9990 chunk 35 optimal weight: 0.9990 chunk 56 optimal weight: 0.9990 chunk 103 optimal weight: 2.9990 chunk 12 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 overall best weight: 1.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 225 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7061 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 : 0.004 0.049 9172 Z= 0.244 Angle : 0.564 6.383 12440 Z= 0.293 Chirality : 0.043 0.160 1409 Planarity : 0.004 0.060 1582 Dihedral : 4.370 28.033 1262 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.81 % Favored : 94.19 % Rotamer: Outliers : 2.18 % Allowed : 15.56 % Favored : 82.26 % 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: -1.01 (0.25), residues: 1135 helix: 0.59 (0.29), residues: 358 sheet: -0.75 (0.32), residues: 275 loop : -1.51 (0.27), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 82 HIS 0.003 0.001 HIS C 225 PHE 0.014 0.002 PHE C 235 TYR 0.016 0.002 TYR C 145 ARG 0.004 0.000 ARG A 123 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 106 time to evaluate : 0.997 Fit side-chains REVERT: A 43 ASN cc_start: 0.5652 (m110) cc_final: 0.5304 (m110) REVERT: B 32 ARG cc_start: 0.7211 (mtp-110) cc_final: 0.6676 (mmp-170) REVERT: B 210 ILE cc_start: 0.7077 (OUTLIER) cc_final: 0.6748 (mm) REVERT: B 243 TYR cc_start: 0.7432 (OUTLIER) cc_final: 0.5706 (m-80) REVERT: C 44 GLN cc_start: 0.7082 (tp40) cc_final: 0.6744 (pt0) REVERT: C 189 SER cc_start: 0.8521 (t) cc_final: 0.8246 (t) REVERT: E 213 THR cc_start: 0.7856 (t) cc_final: 0.7462 (m) outliers start: 21 outliers final: 17 residues processed: 120 average time/residue: 0.2532 time to fit residues: 41.0792 Evaluate side-chains 122 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 103 time to evaluate : 1.117 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 38 ARG Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 78 optimal weight: 7.9990 chunk 60 optimal weight: 0.5980 chunk 90 optimal weight: 3.9990 chunk 59 optimal weight: 1.9990 chunk 106 optimal weight: 3.9990 chunk 66 optimal weight: 0.9980 chunk 65 optimal weight: 0.9980 chunk 49 optimal weight: 7.9990 chunk 42 optimal weight: 0.5980 chunk 63 optimal weight: 0.5980 chunk 32 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 239 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7024 moved from start: 0.2058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9172 Z= 0.174 Angle : 0.515 6.307 12440 Z= 0.268 Chirality : 0.041 0.149 1409 Planarity : 0.004 0.053 1582 Dihedral : 4.190 27.469 1262 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 6.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 2.07 % Allowed : 16.49 % Favored : 81.43 % 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: -0.91 (0.25), residues: 1135 helix: 0.79 (0.29), residues: 351 sheet: -0.69 (0.32), residues: 276 loop : -1.53 (0.27), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 36 HIS 0.004 0.001 HIS C 225 PHE 0.011 0.001 PHE C 235 TYR 0.017 0.001 TYR C 145 ARG 0.002 0.000 ARG B 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 101 time to evaluate : 1.161 Fit side-chains REVERT: A 43 ASN cc_start: 0.5419 (m110) cc_final: 0.5089 (m110) REVERT: B 32 ARG cc_start: 0.7196 (mtp-110) cc_final: 0.6701 (mmp-170) REVERT: B 243 TYR cc_start: 0.7436 (OUTLIER) cc_final: 0.5716 (m-80) REVERT: C 44 GLN cc_start: 0.6994 (tp40) cc_final: 0.6787 (pt0) REVERT: E 213 THR cc_start: 0.7840 (t) cc_final: 0.7455 (m) outliers start: 20 outliers final: 17 residues processed: 115 average time/residue: 0.2595 time to fit residues: 40.2664 Evaluate side-chains 116 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 98 time to evaluate : 1.160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain C residue 290 ASP Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 38 ARG Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 21 optimal weight: 3.9990 chunk 20 optimal weight: 0.0980 chunk 68 optimal weight: 1.9990 chunk 72 optimal weight: 0.8980 chunk 52 optimal weight: 0.0030 chunk 9 optimal weight: 0.0980 chunk 84 optimal weight: 7.9990 chunk 97 optimal weight: 0.5980 chunk 102 optimal weight: 3.9990 chunk 93 optimal weight: 0.8980 chunk 99 optimal weight: 6.9990 overall best weight: 0.3390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 82 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6952 moved from start: 0.2240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 9172 Z= 0.126 Angle : 0.472 6.176 12440 Z= 0.245 Chirality : 0.040 0.140 1409 Planarity : 0.004 0.056 1582 Dihedral : 3.866 27.211 1262 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 1.56 % Allowed : 17.43 % Favored : 81.02 % 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: -0.66 (0.26), residues: 1135 helix: 1.04 (0.30), residues: 354 sheet: -0.51 (0.32), residues: 278 loop : -1.45 (0.27), residues: 503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 36 HIS 0.004 0.001 HIS A 176 PHE 0.008 0.001 PHE C 235 TYR 0.020 0.001 TYR C 145 ARG 0.002 0.000 ARG B 94 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 112 time to evaluate : 0.953 Fit side-chains REVERT: A 43 ASN cc_start: 0.5268 (m110) cc_final: 0.4988 (m110) REVERT: B 32 ARG cc_start: 0.7003 (mtp-110) cc_final: 0.6545 (mmp-170) REVERT: B 243 TYR cc_start: 0.7273 (OUTLIER) cc_final: 0.5532 (m-80) REVERT: E 213 THR cc_start: 0.7861 (t) cc_final: 0.7481 (m) REVERT: E 227 TYR cc_start: 0.7005 (m-10) cc_final: 0.6747 (m-10) REVERT: F 9 TYR cc_start: 0.7594 (t80) cc_final: 0.7228 (t80) outliers start: 15 outliers final: 11 residues processed: 121 average time/residue: 0.2600 time to fit residues: 41.9076 Evaluate side-chains 116 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 104 time to evaluate : 1.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 102 optimal weight: 3.9990 chunk 60 optimal weight: 2.9990 chunk 43 optimal weight: 8.9990 chunk 78 optimal weight: 0.5980 chunk 30 optimal weight: 3.9990 chunk 90 optimal weight: 1.9990 chunk 94 optimal weight: 0.0670 chunk 99 optimal weight: 0.1980 chunk 65 optimal weight: 7.9990 chunk 105 optimal weight: 5.9990 chunk 64 optimal weight: 1.9990 overall best weight: 0.9722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7029 moved from start: 0.2215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 9172 Z= 0.203 Angle : 0.541 9.656 12440 Z= 0.279 Chirality : 0.042 0.170 1409 Planarity : 0.004 0.059 1582 Dihedral : 4.134 28.083 1262 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.46 % Favored : 94.54 % Rotamer: Outliers : 1.76 % Allowed : 17.43 % Favored : 80.81 % 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: -0.71 (0.26), residues: 1135 helix: 0.99 (0.29), residues: 352 sheet: -0.60 (0.32), residues: 278 loop : -1.42 (0.27), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 47 HIS 0.004 0.001 HIS C 225 PHE 0.011 0.001 PHE A 192 TYR 0.017 0.001 TYR C 145 ARG 0.002 0.000 ARG A 123 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 100 time to evaluate : 1.089 Fit side-chains REVERT: A 43 ASN cc_start: 0.5397 (m110) cc_final: 0.5067 (m110) REVERT: B 32 ARG cc_start: 0.7187 (mtp-110) cc_final: 0.6691 (mmp-170) REVERT: B 243 TYR cc_start: 0.7331 (OUTLIER) cc_final: 0.5624 (m-80) REVERT: E 213 THR cc_start: 0.7877 (t) cc_final: 0.7469 (m) outliers start: 17 outliers final: 15 residues processed: 111 average time/residue: 0.2634 time to fit residues: 39.1276 Evaluate side-chains 115 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 99 time to evaluate : 1.086 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 237 ASN Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 50 optimal weight: 2.9990 chunk 73 optimal weight: 2.9990 chunk 110 optimal weight: 3.9990 chunk 101 optimal weight: 1.9990 chunk 88 optimal weight: 0.1980 chunk 9 optimal weight: 0.5980 chunk 68 optimal weight: 3.9990 chunk 53 optimal weight: 0.8980 chunk 69 optimal weight: 0.8980 chunk 93 optimal weight: 0.9990 chunk 26 optimal weight: 0.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- 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: 0.7011 moved from start: 0.2238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9172 Z= 0.171 Angle : 0.534 10.665 12440 Z= 0.273 Chirality : 0.041 0.175 1409 Planarity : 0.004 0.057 1582 Dihedral : 4.096 27.636 1262 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.58 % Favored : 95.42 % Rotamer: Outliers : 1.87 % Allowed : 17.53 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.66 (0.26), residues: 1135 helix: 1.03 (0.30), residues: 352 sheet: -0.56 (0.32), residues: 278 loop : -1.40 (0.27), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 96 HIS 0.004 0.001 HIS C 225 PHE 0.010 0.001 PHE E 239 TYR 0.019 0.001 TYR C 145 ARG 0.002 0.000 ARG E 191 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2270 Ramachandran restraints generated. 1135 Oldfield, 0 Emsley, 1135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 100 time to evaluate : 1.217 Fit side-chains REVERT: A 43 ASN cc_start: 0.5378 (m110) cc_final: 0.5053 (m110) REVERT: B 32 ARG cc_start: 0.7170 (mtp-110) cc_final: 0.6675 (mmp-170) REVERT: B 210 ILE cc_start: 0.6972 (OUTLIER) cc_final: 0.6630 (mm) REVERT: B 243 TYR cc_start: 0.7344 (OUTLIER) cc_final: 0.5661 (m-80) REVERT: D 50 LEU cc_start: 0.7997 (OUTLIER) cc_final: 0.7718 (mt) REVERT: E 213 THR cc_start: 0.7880 (t) cc_final: 0.7496 (m) outliers start: 18 outliers final: 15 residues processed: 114 average time/residue: 0.2890 time to fit residues: 44.5910 Evaluate side-chains 118 residues out of total 973 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 100 time to evaluate : 1.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 98 GLN Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain B residue 243 TYR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain C residue 93 ILE Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 164 THR Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ARG Chi-restraints excluded: chain D residue 50 LEU Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 178 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 81 optimal weight: 0.8980 chunk 13 optimal weight: 0.6980 chunk 24 optimal weight: 5.9990 chunk 88 optimal weight: 6.9990 chunk 36 optimal weight: 1.9990 chunk 90 optimal weight: 1.9990 chunk 11 optimal weight: 0.9990 chunk 16 optimal weight: 2.9990 chunk 77 optimal weight: 0.8980 chunk 5 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 39 GLN E 179 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4273 r_free = 0.4273 target = 0.203685 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.161413 restraints weight = 9829.973| |-----------------------------------------------------------------------------| r_work (start): 0.3870 rms_B_bonded: 2.37 r_work: 0.3639 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.3639 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7068 moved from start: 0.2261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 9172 Z= 0.218 Angle : 0.567 11.599 12440 Z= 0.291 Chirality : 0.043 0.169 1409 Planarity : 0.004 0.060 1582 Dihedral : 4.273 27.838 1262 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.46 % Favored : 94.54 % Rotamer: Outliers : 2.07 % Allowed : 17.22 % Favored : 80.71 % 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: -0.76 (0.26), residues: 1135 helix: 0.94 (0.29), residues: 352 sheet: -0.64 (0.32), residues: 277 loop : -1.44 (0.27), residues: 506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 47 HIS 0.004 0.001 HIS C 225 PHE 0.013 0.002 PHE C 235 TYR 0.017 0.001 TYR C 145 ARG 0.002 0.000 ARG B 15 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2070.24 seconds wall clock time: 38 minutes 36.52 seconds (2316.52 seconds total)