Starting phenix.real_space_refine on Wed Feb 12 21:11:57 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635.map" model { file = "/net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dph_27635/02_2025/8dph_27635_trim.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.028 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: 5 Type Number sf(0) Gaussians S 56 5.16 5 Cl 1 4.86 5 C 5259 2.51 5 N 1367 2.21 5 O 1499 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 8182 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1933 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 1933 Classifications: {'peptide': 264} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 49} Link IDs: {'PTRANS': 9, 'TRANS': 254} Chain breaks: 4 Unresolved non-hydrogen bonds: 171 Unresolved non-hydrogen angles: 208 Unresolved non-hydrogen dihedrals: 142 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 3, 'GLU:plan': 2, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 80 Chain: "B" Number of atoms: 1683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1683 Classifications: {'peptide': 221} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 6, 'TRANS': 214} Chain breaks: 2 Unresolved non-hydrogen bonds: 122 Unresolved non-hydrogen angles: 145 Unresolved non-hydrogen dihedrals: 101 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 5, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 88 Chain: "C" Number of atoms: 2479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2479 Classifications: {'peptide': 336} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 5, 'TRANS': 330} Unresolved non-hydrogen bonds: 105 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 84 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 2, 'ARG:plan': 9, 'ASN:plan1': 2, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 87 Chain: "D" Number of atoms: 284 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 284 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 2, 'TRANS': 39} Chain breaks: 1 Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 18 Chain: "E" Number of atoms: 1734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1734 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 219} Chain breaks: 2 Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 29 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 27 Chain: "A" Number of atoms: 69 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 69 Unusual residues: {'CLR': 2, 'T4U': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Time building chain proxies: 5.37, per 1000 atoms: 0.66 Number of scatterers: 8182 At special positions: 0 Unit cell: (89.18, 120.12, 134.68, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Cl 1 17.00 S 56 16.00 O 1499 8.00 N 1367 7.00 C 5259 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 127 " - pdb=" SG CYS A 207 " distance=2.03 Simple disulfide: pdb=" SG CYS E 147 " - pdb=" SG CYS E 217 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.16 Conformation dependent library (CDL) restraints added in 1.0 seconds 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2046 Finding SS restraints... Secondary structure from input PDB file: 32 helices and 12 sheets defined 38.8% alpha, 23.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.06 Creating SS restraints... Processing helix chain 'A' and resid 61 through 80 removed outlier: 3.501A pdb=" N ILE A 65 " --> pdb=" O VAL A 61 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL A 78 " --> pdb=" O VAL A 74 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N SER A 79 " --> pdb=" O ILE A 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 106 removed outlier: 5.035A pdb=" N PHE A 91 " --> pdb=" O ALA A 87 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEU A 92 " --> pdb=" O THR A 88 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET A 93 " --> pdb=" O ASN A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 106 through 117 removed outlier: 3.555A pdb=" N SER A 110 " --> pdb=" O VAL A 106 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU A 111 " --> pdb=" O MET A 107 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU A 112 " --> pdb=" O PRO A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 127 through 158 removed outlier: 4.237A pdb=" N SER A 132 " --> pdb=" O PRO A 128 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER A 158 " --> pdb=" O VAL A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 166 removed outlier: 3.669A pdb=" N HIS A 162 " --> pdb=" O SER A 158 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER A 163 " --> pdb=" O PRO A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 185 removed outlier: 3.714A pdb=" N ALA A 171 " --> pdb=" O SER A 167 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N MET A 173 " --> pdb=" O THR A 169 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLY A 184 " --> pdb=" O ALA A 180 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N VAL A 185 " --> pdb=" O ILE A 181 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 194 removed outlier: 3.933A pdb=" N VAL A 191 " --> pdb=" O VAL A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 200 removed outlier: 6.954A pdb=" N GLU A 198 " --> pdb=" O ARG A 195 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 223 removed outlier: 4.410A pdb=" N ILE A 217 " --> pdb=" O ASN A 213 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER A 219 " --> pdb=" O VAL A 215 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N PHE A 220 " --> pdb=" O LEU A 216 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL A 221 " --> pdb=" O ILE A 217 " (cutoff:3.500A) Processing helix chain 'A' and resid 223 through 245 removed outlier: 3.508A pdb=" N ALA A 245 " --> pdb=" O LEU A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 337 removed outlier: 4.270A pdb=" N GLU A 306 " --> pdb=" O ALA A 302 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG A 307 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS A 308 " --> pdb=" O ASN A 304 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA A 309 " --> pdb=" O ASN A 305 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N SER A 310 " --> pdb=" O GLU A 306 " (cutoff:3.500A) Proline residue: A 326 - end of helix removed outlier: 3.604A pdb=" N VAL A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 342 through 360 removed outlier: 3.753A pdb=" N VAL A 352 " --> pdb=" O LYS A 348 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N TRP A 355 " --> pdb=" O ASN A 351 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE A 356 " --> pdb=" O VAL A 352 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY A 357 " --> pdb=" O PHE A 353 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 368 Processing helix chain 'A' and resid 372 through 383 Processing helix chain 'B' and resid 6 through 31 removed outlier: 3.862A pdb=" N GLU B 28 " --> pdb=" O ARG B 24 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS B 29 " --> pdb=" O GLU B 25 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA B 30 " --> pdb=" O ASP B 26 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 49 removed outlier: 3.515A pdb=" N THR B 48 " --> pdb=" O GLY B 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 101 removed outlier: 3.515A pdb=" N CYS B 99 " --> pdb=" O TRP B 96 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASN B 101 " --> pdb=" O GLN B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 114 through 116 No H-bonds generated for 'chain 'B' and resid 114 through 116' Processing helix chain 'B' and resid 117 through 130 Processing helix chain 'B' and resid 145 through 156 removed outlier: 3.778A pdb=" N LEU B 149 " --> pdb=" O LYS B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 163 Processing helix chain 'B' and resid 164 through 170 Processing helix chain 'B' and resid 185 through 203 removed outlier: 3.881A pdb=" N ALA B 189 " --> pdb=" O ARG B 185 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ILE B 200 " --> pdb=" O GLU B 196 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N SER B 201 " --> pdb=" O PHE B 197 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA B 203 " --> pdb=" O ASP B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 243 removed outlier: 3.682A pdb=" N ARG B 226 " --> pdb=" O GLU B 222 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE B 227 " --> pdb=" O ASN B 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 24 Processing helix chain 'C' and resid 29 through 34 removed outlier: 3.559A pdb=" N ILE C 33 " --> pdb=" O THR C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 35 through 37 No H-bonds generated for 'chain 'C' and resid 35 through 37' Processing helix chain 'D' and resid 17 through 24 removed outlier: 3.642A pdb=" N ASN D 24 " --> pdb=" O LYS D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 44 removed outlier: 3.506A pdb=" N ALA D 33 " --> pdb=" O LYS D 29 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS D 44 " --> pdb=" O TYR D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 48 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 87 through 91 removed outlier: 3.645A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 69 through 76 removed outlier: 3.543A pdb=" N PHE B 74 " --> pdb=" O PHE B 81 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N VAL B 86 " --> pdb=" O LEU B 38 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N GLY B 40 " --> pdb=" O VAL B 86 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA B 105 " --> pdb=" O ARG B 35 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N ILE B 106 " --> pdb=" O ILE B 140 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N PHE B 142 " --> pdb=" O ILE B 106 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N PHE B 108 " --> pdb=" O PHE B 142 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N ASN B 144 " --> pdb=" O PHE B 108 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N VAL B 110 " --> pdb=" O ASN B 144 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 47 through 51 removed outlier: 6.771A pdb=" N ILE C 338 " --> pdb=" O ARG C 48 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N THR C 50 " --> pdb=" O LEU C 336 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU C 336 " --> pdb=" O THR C 50 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ALA C 328 " --> pdb=" O LEU C 318 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU C 318 " --> pdb=" O ALA C 328 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N GLY C 330 " --> pdb=" O SER C 316 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 58 through 63 removed outlier: 3.709A pdb=" N ALA C 60 " --> pdb=" O ALA C 73 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N SER C 74 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N HIS C 91 " --> pdb=" O ILE C 81 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N ASP C 83 " --> pdb=" O LYS C 89 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N LYS C 89 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 100 through 105 removed outlier: 6.964A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N TYR C 105 " --> pdb=" O TYR C 111 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N TYR C 111 " --> pdb=" O TYR C 105 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N CYS C 121 " --> pdb=" O GLU C 138 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLU C 138 " --> pdb=" O CYS C 121 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ILE C 123 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG C 134 " --> pdb=" O ASN C 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 146 through 151 removed outlier: 6.839A pdb=" N SER C 160 " --> pdb=" O SER C 147 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N CYS C 149 " --> pdb=" O VAL C 158 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N VAL C 158 " --> pdb=" O CYS C 149 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N PHE C 151 " --> pdb=" O GLN C 156 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N GLN C 156 " --> pdb=" O PHE C 151 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE C 157 " --> pdb=" O TRP C 169 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR C 178 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N ASP C 170 " --> pdb=" O GLN C 176 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N GLN C 176 " --> pdb=" O ASP C 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 187 through 192 removed outlier: 3.977A pdb=" N SER C 189 " --> pdb=" O GLY C 202 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA C 203 " --> pdb=" O SER C 207 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N SER C 207 " --> pdb=" O ALA C 203 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN C 220 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ASP C 212 " --> pdb=" O CYS C 218 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N CYS C 218 " --> pdb=" O ASP C 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 229 through 234 removed outlier: 6.544A pdb=" N GLY C 244 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE C 232 " --> pdb=" O ALA C 242 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ALA C 242 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N PHE C 234 " --> pdb=" O ALA C 240 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N ALA C 240 " --> pdb=" O PHE C 234 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N MET C 262 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N ASP C 254 " --> pdb=" O GLU C 260 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N GLU C 260 " --> pdb=" O ASP C 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 273 through 278 removed outlier: 4.045A pdb=" N SER C 275 " --> pdb=" O GLY C 288 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY C 306 " --> pdb=" O VAL C 296 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ASP C 298 " --> pdb=" O ARG C 304 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ARG C 304 " --> pdb=" O ASP C 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 3 through 7 removed outlier: 3.839A pdb=" N SER E 21 " --> pdb=" O SER E 7 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 10 through 12 removed outlier: 6.298A pdb=" N GLY E 10 " --> pdb=" O THR E 118 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLY E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 128 through 129 Processing sheet with id=AB3, first strand: chain 'E' and resid 134 through 136 removed outlier: 3.787A pdb=" N GLY E 213 " --> pdb=" O LEU E 233 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LEU E 162 " --> pdb=" O TYR E 178 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N TYR E 178 " --> pdb=" O LEU E 162 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N TRP E 164 " --> pdb=" O LEU E 176 " (cutoff:3.500A) 394 hydrogen bonds defined for protein. 1092 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: 2.50 Time building geometry restraints manager: 3.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 1315 1.31 - 1.44: 2288 1.44 - 1.56: 4667 1.56 - 1.69: 0 1.69 - 1.81: 83 Bond restraints: 8353 Sorted by residual: bond pdb=" C10 T4U A 501 " pdb="CL12 T4U A 501 " ideal model delta sigma weight residual 1.757 1.515 0.242 2.00e-02 2.50e+03 1.46e+02 bond pdb=" C09 T4U A 501 " pdb=" C11 T4U A 501 " ideal model delta sigma weight residual 1.408 1.280 0.128 2.00e-02 2.50e+03 4.10e+01 bond pdb=" C03 T4U A 501 " pdb=" C10 T4U A 501 " ideal model delta sigma weight residual 1.383 1.276 0.107 2.00e-02 2.50e+03 2.87e+01 bond pdb=" C04 T4U A 501 " pdb=" C09 T4U A 501 " ideal model delta sigma weight residual 1.508 1.414 0.094 2.00e-02 2.50e+03 2.22e+01 bond pdb=" N VAL A 156 " pdb=" CA VAL A 156 " ideal model delta sigma weight residual 1.458 1.517 -0.059 1.29e-02 6.01e+03 2.08e+01 ... (remaining 8348 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.00: 11251 2.00 - 3.99: 114 3.99 - 5.99: 21 5.99 - 7.98: 2 7.98 - 9.98: 3 Bond angle restraints: 11391 Sorted by residual: angle pdb=" O ALA A 155 " pdb=" C ALA A 155 " pdb=" N VAL A 156 " ideal model delta sigma weight residual 122.46 116.74 5.72 1.38e+00 5.25e-01 1.72e+01 angle pdb=" N PRO A 159 " pdb=" CA PRO A 159 " pdb=" C PRO A 159 " ideal model delta sigma weight residual 113.57 118.98 -5.41 1.31e+00 5.83e-01 1.71e+01 angle pdb=" N TRP A 130 " pdb=" CA TRP A 130 " pdb=" C TRP A 130 " ideal model delta sigma weight residual 110.97 106.64 4.33 1.09e+00 8.42e-01 1.58e+01 angle pdb=" CA TRP A 130 " pdb=" CB TRP A 130 " pdb=" CG TRP A 130 " ideal model delta sigma weight residual 113.60 120.77 -7.17 1.90e+00 2.77e-01 1.43e+01 angle pdb=" C SER A 158 " pdb=" N PRO A 159 " pdb=" CA PRO A 159 " ideal model delta sigma weight residual 119.19 123.08 -3.89 1.06e+00 8.90e-01 1.35e+01 ... (remaining 11386 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.27: 4792 17.27 - 34.54: 146 34.54 - 51.80: 32 51.80 - 69.07: 5 69.07 - 86.34: 3 Dihedral angle restraints: 4978 sinusoidal: 1816 harmonic: 3162 Sorted by residual: dihedral pdb=" CA ALA E 131 " pdb=" C ALA E 131 " pdb=" N THR E 132 " pdb=" CA THR E 132 " ideal model delta harmonic sigma weight residual 180.00 159.40 20.60 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA PHE A 223 " pdb=" C PHE A 223 " pdb=" N PHE A 224 " pdb=" CA PHE A 224 " ideal model delta harmonic sigma weight residual -180.00 -160.98 -19.02 0 5.00e+00 4.00e-02 1.45e+01 dihedral pdb=" CB GLU A 161 " pdb=" CG GLU A 161 " pdb=" CD GLU A 161 " pdb=" OE1 GLU A 161 " ideal model delta sinusoidal sigma weight residual 0.00 86.34 -86.34 1 3.00e+01 1.11e-03 9.99e+00 ... (remaining 4975 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 1264 0.089 - 0.178: 84 0.178 - 0.267: 4 0.267 - 0.357: 0 0.357 - 0.446: 1 Chirality restraints: 1353 Sorted by residual: chirality pdb=" CB VAL A 156 " pdb=" CA VAL A 156 " pdb=" CG1 VAL A 156 " pdb=" CG2 VAL A 156 " both_signs ideal model delta sigma weight residual False -2.63 -2.18 -0.45 2.00e-01 2.50e+01 4.97e+00 chirality pdb=" CA PRO A 159 " pdb=" N PRO A 159 " pdb=" C PRO A 159 " pdb=" CB PRO A 159 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.25 2.00e-01 2.50e+01 1.53e+00 chirality pdb=" CA ARG A 157 " pdb=" N ARG A 157 " pdb=" C ARG A 157 " pdb=" CB ARG A 157 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 1.02e+00 ... (remaining 1350 not shown) Planarity restraints: 1423 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA A 155 " -0.019 2.00e-02 2.50e+03 3.56e-02 1.27e+01 pdb=" C ALA A 155 " 0.062 2.00e-02 2.50e+03 pdb=" O ALA A 155 " -0.022 2.00e-02 2.50e+03 pdb=" N VAL A 156 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C02 T4U A 501 " 0.005 2.00e-02 2.50e+03 1.54e-02 5.32e+00 pdb=" C03 T4U A 501 " 0.017 2.00e-02 2.50e+03 pdb=" C04 T4U A 501 " -0.013 2.00e-02 2.50e+03 pdb=" C06 T4U A 501 " 0.009 2.00e-02 2.50e+03 pdb=" C08 T4U A 501 " 0.012 2.00e-02 2.50e+03 pdb=" C09 T4U A 501 " -0.011 2.00e-02 2.50e+03 pdb=" C10 T4U A 501 " 0.019 2.00e-02 2.50e+03 pdb=" C11 T4U A 501 " -0.009 2.00e-02 2.50e+03 pdb="CL12 T4U A 501 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE C 235 " -0.023 5.00e-02 4.00e+02 3.56e-02 2.02e+00 pdb=" N PRO C 236 " 0.062 5.00e-02 4.00e+02 pdb=" CA PRO C 236 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO C 236 " -0.020 5.00e-02 4.00e+02 ... (remaining 1420 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 154 2.71 - 3.26: 7606 3.26 - 3.80: 12043 3.80 - 4.35: 15220 4.35 - 4.90: 26835 Nonbonded interactions: 61858 Sorted by model distance: nonbonded pdb=" OG SER C 245 " pdb=" OD1 ASP C 247 " model vdw 2.162 3.040 nonbonded pdb=" OD2 ASP A 151 " pdb=" OH TYR B 243 " model vdw 2.207 3.040 nonbonded pdb=" OG SER C 161 " pdb=" OD1 ASP C 163 " model vdw 2.229 3.040 nonbonded pdb=" OG SER C 74 " pdb=" OD1 ASP C 76 " model vdw 2.260 3.040 nonbonded pdb=" NH1 ARG B 93 " pdb=" OD1 ASP B 124 " model vdw 2.268 3.120 ... (remaining 61853 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.770 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: 0.250 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 23.900 Find NCS groups from input model: 0.090 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:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7058 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.242 8353 Z= 0.297 Angle : 0.558 9.975 11391 Z= 0.311 Chirality : 0.045 0.446 1353 Planarity : 0.003 0.036 1423 Dihedral : 9.344 86.338 2926 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 0.73 % Allowed : 1.71 % Favored : 97.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.66 (0.26), residues: 1065 helix: 2.09 (0.30), residues: 328 sheet: 1.31 (0.30), residues: 293 loop : 0.28 (0.30), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 130 HIS 0.004 0.001 HIS B 209 PHE 0.012 0.001 PHE C 199 TYR 0.007 0.001 TYR C 105 ARG 0.003 0.000 ARG B 132 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 261 time to evaluate : 0.912 Fit side-chains REVERT: A 153 TYR cc_start: 0.8228 (t80) cc_final: 0.8000 (t80) REVERT: A 318 PHE cc_start: 0.6966 (m-80) cc_final: 0.6686 (m-80) REVERT: B 136 THR cc_start: 0.8155 (p) cc_final: 0.7913 (t) REVERT: B 216 THR cc_start: 0.7833 (p) cc_final: 0.7551 (p) REVERT: B 219 VAL cc_start: 0.6831 (OUTLIER) cc_final: 0.6607 (p) REVERT: B 230 ASP cc_start: 0.7256 (m-30) cc_final: 0.7053 (m-30) REVERT: C 48 ARG cc_start: 0.7579 (mmt180) cc_final: 0.7270 (mmt-90) REVERT: C 98 SER cc_start: 0.7962 (p) cc_final: 0.7740 (p) REVERT: C 100 VAL cc_start: 0.8604 (p) cc_final: 0.8315 (t) REVERT: C 150 ARG cc_start: 0.8334 (mmt-90) cc_final: 0.8088 (mmt180) REVERT: C 168 LEU cc_start: 0.7997 (tp) cc_final: 0.7757 (tt) REVERT: C 325 MET cc_start: 0.6588 (mtt) cc_final: 0.6323 (mmm) REVERT: C 340 ASN cc_start: 0.7330 (t0) cc_final: 0.6931 (t0) REVERT: E 23 SER cc_start: 0.8307 (m) cc_final: 0.7964 (t) REVERT: E 98 ARG cc_start: 0.7707 (ttp-170) cc_final: 0.7387 (ptt180) REVERT: E 185 SER cc_start: 0.7835 (t) cc_final: 0.7606 (p) REVERT: E 190 ARG cc_start: 0.7835 (mtm110) cc_final: 0.7322 (mtm110) outliers start: 6 outliers final: 4 residues processed: 265 average time/residue: 0.2089 time to fit residues: 73.9266 Evaluate side-chains 213 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 208 time to evaluate : 0.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 TRP Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 219 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 0.0670 chunk 81 optimal weight: 8.9990 chunk 45 optimal weight: 0.0670 chunk 27 optimal weight: 0.7980 chunk 55 optimal weight: 0.9990 chunk 43 optimal weight: 0.7980 chunk 84 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 51 optimal weight: 0.9980 chunk 63 optimal weight: 2.9990 chunk 98 optimal weight: 4.9990 overall best weight: 0.5456 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 131 ASN B 244 ASN C 88 ASN C 110 ASN C 119 ASN C 220 GLN C 230 ASN E 35 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.130038 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.113814 restraints weight = 12674.262| |-----------------------------------------------------------------------------| r_work (start): 0.3432 rms_B_bonded: 2.01 r_work: 0.3337 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3199 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3199 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7427 moved from start: 0.1673 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8353 Z= 0.186 Angle : 0.554 7.816 11391 Z= 0.296 Chirality : 0.043 0.215 1353 Planarity : 0.004 0.044 1423 Dihedral : 5.213 47.842 1307 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 2.32 % Allowed : 10.13 % Favored : 87.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.82 (0.26), residues: 1065 helix: 2.33 (0.29), residues: 338 sheet: 1.54 (0.31), residues: 278 loop : 0.17 (0.29), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 332 HIS 0.005 0.001 HIS B 209 PHE 0.015 0.002 PHE C 199 TYR 0.015 0.001 TYR E 178 ARG 0.006 0.001 ARG C 137 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 216 time to evaluate : 0.903 Fit side-chains REVERT: A 146 CYS cc_start: 0.7775 (t) cc_final: 0.7485 (m) REVERT: A 153 TYR cc_start: 0.8459 (t80) cc_final: 0.8228 (t80) REVERT: B 126 LYS cc_start: 0.8200 (ttmt) cc_final: 0.7989 (pttp) REVERT: B 136 THR cc_start: 0.8449 (p) cc_final: 0.8177 (t) REVERT: B 194 ARG cc_start: 0.8430 (ttp80) cc_final: 0.8071 (ttp-110) REVERT: C 98 SER cc_start: 0.8313 (p) cc_final: 0.7852 (t) REVERT: C 100 VAL cc_start: 0.8671 (p) cc_final: 0.8421 (t) REVERT: C 150 ARG cc_start: 0.8525 (mmt-90) cc_final: 0.8248 (mmt-90) REVERT: C 258 ASP cc_start: 0.6231 (t0) cc_final: 0.5494 (t0) REVERT: C 325 MET cc_start: 0.7784 (mtt) cc_final: 0.7394 (mmm) REVERT: E 23 SER cc_start: 0.8405 (m) cc_final: 0.8093 (t) REVERT: E 103 TYR cc_start: 0.8636 (t80) cc_final: 0.8409 (t80) REVERT: E 185 SER cc_start: 0.8120 (t) cc_final: 0.7872 (p) REVERT: E 190 ARG cc_start: 0.8017 (mtm110) cc_final: 0.7785 (mtm110) outliers start: 19 outliers final: 11 residues processed: 227 average time/residue: 0.2190 time to fit residues: 65.4834 Evaluate side-chains 221 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 210 time to evaluate : 0.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain E residue 78 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 5 optimal weight: 2.9990 chunk 56 optimal weight: 0.9980 chunk 52 optimal weight: 4.9990 chunk 62 optimal weight: 0.9980 chunk 100 optimal weight: 1.9990 chunk 73 optimal weight: 1.9990 chunk 35 optimal weight: 2.9990 chunk 51 optimal weight: 5.9990 chunk 54 optimal weight: 0.1980 chunk 99 optimal weight: 0.6980 chunk 69 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 244 ASN C 88 ASN C 110 ASN C 119 ASN C 230 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.128417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.112404 restraints weight = 12881.990| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 2.04 r_work: 0.3308 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3168 rms_B_bonded: 4.35 restraints_weight: 0.2500 r_work (final): 0.3168 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.2144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8353 Z= 0.206 Angle : 0.542 7.640 11391 Z= 0.295 Chirality : 0.044 0.220 1353 Planarity : 0.004 0.054 1423 Dihedral : 4.930 40.693 1304 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 3.30 % Allowed : 10.87 % Favored : 85.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.70 (0.26), residues: 1065 helix: 2.29 (0.29), residues: 340 sheet: 1.59 (0.30), residues: 284 loop : -0.10 (0.29), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP C 169 HIS 0.006 0.001 HIS B 209 PHE 0.019 0.002 PHE C 241 TYR 0.012 0.001 TYR E 178 ARG 0.007 0.000 ARG C 137 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 217 time to evaluate : 0.939 Fit side-chains REVERT: A 146 CYS cc_start: 0.8004 (t) cc_final: 0.7697 (m) REVERT: A 153 TYR cc_start: 0.8489 (t80) cc_final: 0.8273 (t80) REVERT: B 35 ARG cc_start: 0.8018 (mtm-85) cc_final: 0.7817 (mtm180) REVERT: B 126 LYS cc_start: 0.8217 (ttmt) cc_final: 0.7977 (pttp) REVERT: B 136 THR cc_start: 0.8576 (p) cc_final: 0.8250 (t) REVERT: B 194 ARG cc_start: 0.8388 (ttp80) cc_final: 0.8129 (ttp-110) REVERT: C 48 ARG cc_start: 0.8077 (mmt180) cc_final: 0.7790 (mmt-90) REVERT: C 98 SER cc_start: 0.8343 (p) cc_final: 0.7949 (t) REVERT: C 100 VAL cc_start: 0.8708 (p) cc_final: 0.8428 (t) REVERT: C 258 ASP cc_start: 0.6234 (t0) cc_final: 0.5528 (t0) REVERT: C 325 MET cc_start: 0.7777 (mtt) cc_final: 0.7560 (mmm) REVERT: E 23 SER cc_start: 0.8416 (m) cc_final: 0.8092 (t) REVERT: E 93 MET cc_start: 0.7976 (tpp) cc_final: 0.7294 (ttm) REVERT: E 185 SER cc_start: 0.8121 (t) cc_final: 0.7854 (p) REVERT: E 190 ARG cc_start: 0.8036 (mtm110) cc_final: 0.7696 (mtm110) outliers start: 27 outliers final: 22 residues processed: 230 average time/residue: 0.2365 time to fit residues: 71.0955 Evaluate side-chains 230 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 208 time to evaluate : 0.871 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 173 MET Chi-restraints excluded: chain B residue 18 MET Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 147 SER Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 65 LYS Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 96 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 90 optimal weight: 0.6980 chunk 64 optimal weight: 2.9990 chunk 27 optimal weight: 0.8980 chunk 0 optimal weight: 8.9990 chunk 98 optimal weight: 4.9990 chunk 53 optimal weight: 4.9990 chunk 16 optimal weight: 0.5980 chunk 78 optimal weight: 3.9990 chunk 43 optimal weight: 0.2980 chunk 25 optimal weight: 0.8980 chunk 8 optimal weight: 0.7980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 244 ASN C 75 GLN C 88 ASN C 110 ASN C 119 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.127865 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.112052 restraints weight = 12803.824| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 2.03 r_work: 0.3309 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.3169 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.3169 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7463 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 : 0.003 0.032 8353 Z= 0.187 Angle : 0.525 7.207 11391 Z= 0.283 Chirality : 0.044 0.220 1353 Planarity : 0.004 0.054 1423 Dihedral : 4.746 37.704 1302 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 3.30 % Allowed : 12.09 % Favored : 84.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.76 (0.26), residues: 1065 helix: 2.46 (0.29), residues: 337 sheet: 1.58 (0.30), residues: 284 loop : -0.12 (0.30), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 96 HIS 0.005 0.001 HIS B 209 PHE 0.021 0.002 PHE A 328 TYR 0.011 0.001 TYR E 178 ARG 0.004 0.000 ARG E 179 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 205 time to evaluate : 1.325 Fit side-chains REVERT: A 146 CYS cc_start: 0.8029 (t) cc_final: 0.7541 (m) REVERT: A 153 TYR cc_start: 0.8474 (t80) cc_final: 0.8193 (t80) REVERT: A 165 PHE cc_start: 0.6666 (t80) cc_final: 0.6431 (t80) REVERT: B 126 LYS cc_start: 0.8223 (ttmt) cc_final: 0.7981 (pttp) REVERT: B 136 THR cc_start: 0.8577 (p) cc_final: 0.8167 (t) REVERT: B 194 ARG cc_start: 0.8344 (ttp80) cc_final: 0.8102 (ttp-110) REVERT: C 48 ARG cc_start: 0.8078 (mmt180) cc_final: 0.7832 (mmt-90) REVERT: C 79 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.8068 (mt) REVERT: C 98 SER cc_start: 0.8358 (p) cc_final: 0.8042 (t) REVERT: C 100 VAL cc_start: 0.8680 (p) cc_final: 0.8407 (t) REVERT: C 227 SER cc_start: 0.8375 (m) cc_final: 0.8157 (t) REVERT: C 258 ASP cc_start: 0.6246 (t0) cc_final: 0.5553 (t0) REVERT: E 23 SER cc_start: 0.8380 (m) cc_final: 0.8040 (t) REVERT: E 93 MET cc_start: 0.7998 (tpp) cc_final: 0.7403 (ttt) outliers start: 27 outliers final: 23 residues processed: 216 average time/residue: 0.2472 time to fit residues: 71.3786 Evaluate side-chains 229 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 205 time to evaluate : 0.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain B residue 18 MET Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 65 LYS Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 20 optimal weight: 0.6980 chunk 35 optimal weight: 3.9990 chunk 87 optimal weight: 0.6980 chunk 82 optimal weight: 3.9990 chunk 107 optimal weight: 0.0970 chunk 83 optimal weight: 0.7980 chunk 13 optimal weight: 0.6980 chunk 72 optimal weight: 2.9990 chunk 61 optimal weight: 2.9990 chunk 49 optimal weight: 1.9990 chunk 106 optimal weight: 9.9990 overall best weight: 0.5978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 223 ASN C 88 ASN C 110 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.127818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.111901 restraints weight = 12790.829| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 2.08 r_work: 0.3305 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3164 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3164 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7453 moved from start: 0.2692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8353 Z= 0.175 Angle : 0.519 7.512 11391 Z= 0.277 Chirality : 0.043 0.219 1353 Planarity : 0.004 0.055 1423 Dihedral : 4.670 37.511 1302 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 3.17 % Allowed : 12.82 % Favored : 84.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.75 (0.26), residues: 1065 helix: 2.42 (0.29), residues: 341 sheet: 1.65 (0.30), residues: 281 loop : -0.18 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 96 HIS 0.004 0.001 HIS B 209 PHE 0.024 0.001 PHE A 328 TYR 0.011 0.001 TYR E 178 ARG 0.004 0.000 ARG C 137 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 211 time to evaluate : 0.817 Fit side-chains REVERT: A 63 ILE cc_start: 0.6344 (pt) cc_final: 0.6134 (mm) REVERT: A 146 CYS cc_start: 0.8003 (t) cc_final: 0.7532 (m) REVERT: A 153 TYR cc_start: 0.8453 (t80) cc_final: 0.8179 (t80) REVERT: A 165 PHE cc_start: 0.6639 (t80) cc_final: 0.6411 (t80) REVERT: B 126 LYS cc_start: 0.8261 (ttmt) cc_final: 0.7949 (pttp) REVERT: B 136 THR cc_start: 0.8560 (p) cc_final: 0.8119 (t) REVERT: C 48 ARG cc_start: 0.8048 (mmt180) cc_final: 0.7819 (mmt-90) REVERT: C 61 MET cc_start: 0.8071 (ppp) cc_final: 0.7518 (ppp) REVERT: C 79 LEU cc_start: 0.8323 (OUTLIER) cc_final: 0.8076 (mt) REVERT: C 98 SER cc_start: 0.8372 (p) cc_final: 0.8041 (t) REVERT: C 100 VAL cc_start: 0.8679 (p) cc_final: 0.8408 (t) REVERT: C 227 SER cc_start: 0.8278 (m) cc_final: 0.8048 (t) REVERT: C 258 ASP cc_start: 0.6264 (t0) cc_final: 0.5576 (t0) REVERT: E 23 SER cc_start: 0.8331 (m) cc_final: 0.7992 (t) REVERT: E 93 MET cc_start: 0.8039 (tpp) cc_final: 0.7486 (ttt) outliers start: 26 outliers final: 22 residues processed: 222 average time/residue: 0.2271 time to fit residues: 66.0879 Evaluate side-chains 227 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 204 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain B residue 18 MET Chi-restraints excluded: chain B residue 22 ASN Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 65 LYS Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 38 optimal weight: 1.9990 chunk 105 optimal weight: 6.9990 chunk 37 optimal weight: 0.9980 chunk 63 optimal weight: 1.9990 chunk 28 optimal weight: 6.9990 chunk 13 optimal weight: 0.0870 chunk 66 optimal weight: 1.9990 chunk 12 optimal weight: 5.9990 chunk 45 optimal weight: 0.0980 chunk 43 optimal weight: 1.9990 chunk 54 optimal weight: 0.6980 overall best weight: 0.7760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 88 ASN C 110 ASN C 119 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.126958 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.111307 restraints weight = 12864.220| |-----------------------------------------------------------------------------| r_work (start): 0.3398 rms_B_bonded: 1.97 r_work: 0.3302 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3165 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.3165 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7471 moved from start: 0.2889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8353 Z= 0.209 Angle : 0.537 6.905 11391 Z= 0.289 Chirality : 0.044 0.218 1353 Planarity : 0.004 0.060 1423 Dihedral : 4.799 38.041 1302 Min Nonbonded Distance : 2.551 Molprobity Statistics. All-atom Clashscore : 4.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 3.30 % Allowed : 13.55 % Favored : 83.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.66 (0.26), residues: 1065 helix: 2.34 (0.28), residues: 344 sheet: 1.63 (0.31), residues: 281 loop : -0.26 (0.30), residues: 440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 96 HIS 0.005 0.001 HIS B 209 PHE 0.025 0.002 PHE A 328 TYR 0.010 0.001 TYR E 178 ARG 0.005 0.000 ARG E 179 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 206 time to evaluate : 0.858 Fit side-chains REVERT: A 63 ILE cc_start: 0.6377 (pt) cc_final: 0.6137 (mm) REVERT: A 146 CYS cc_start: 0.8053 (t) cc_final: 0.7603 (m) REVERT: A 153 TYR cc_start: 0.8490 (t80) cc_final: 0.8237 (t80) REVERT: A 327 PHE cc_start: 0.5915 (t80) cc_final: 0.5696 (t80) REVERT: A 346 MET cc_start: 0.5232 (mmm) cc_final: 0.4991 (mmp) REVERT: C 48 ARG cc_start: 0.8032 (mmt180) cc_final: 0.7805 (mmt-90) REVERT: C 61 MET cc_start: 0.8109 (ppp) cc_final: 0.7544 (ppp) REVERT: C 79 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.8100 (mt) REVERT: C 98 SER cc_start: 0.8381 (p) cc_final: 0.8086 (t) REVERT: C 100 VAL cc_start: 0.8688 (p) cc_final: 0.8421 (t) REVERT: C 227 SER cc_start: 0.8245 (m) cc_final: 0.8031 (t) REVERT: C 258 ASP cc_start: 0.6334 (t0) cc_final: 0.5668 (t0) REVERT: E 23 SER cc_start: 0.8353 (m) cc_final: 0.8022 (t) REVERT: E 88 SER cc_start: 0.7230 (OUTLIER) cc_final: 0.6983 (t) REVERT: E 93 MET cc_start: 0.8054 (tpp) cc_final: 0.7570 (ttm) outliers start: 27 outliers final: 22 residues processed: 218 average time/residue: 0.2188 time to fit residues: 62.9970 Evaluate side-chains 226 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 202 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 148 ILE Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 65 LYS Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 20 optimal weight: 0.4980 chunk 90 optimal weight: 0.8980 chunk 105 optimal weight: 5.9990 chunk 32 optimal weight: 2.9990 chunk 73 optimal weight: 2.9990 chunk 66 optimal weight: 2.9990 chunk 35 optimal weight: 0.8980 chunk 29 optimal weight: 2.9990 chunk 43 optimal weight: 0.7980 chunk 57 optimal weight: 0.9980 chunk 14 optimal weight: 0.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 ASN C 75 GLN C 88 ASN C 110 ASN C 119 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.126766 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.111113 restraints weight = 12863.879| |-----------------------------------------------------------------------------| r_work (start): 0.3393 rms_B_bonded: 1.98 r_work: 0.3296 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.3157 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3157 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.3044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8353 Z= 0.217 Angle : 0.547 7.048 11391 Z= 0.293 Chirality : 0.044 0.218 1353 Planarity : 0.004 0.062 1423 Dihedral : 4.834 38.704 1302 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 2.93 % Allowed : 14.53 % Favored : 82.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.57 (0.26), residues: 1065 helix: 2.32 (0.28), residues: 342 sheet: 1.57 (0.31), residues: 278 loop : -0.32 (0.29), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 96 HIS 0.005 0.001 HIS B 209 PHE 0.024 0.002 PHE A 328 TYR 0.010 0.001 TYR E 178 ARG 0.004 0.000 ARG B 194 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 201 time to evaluate : 0.891 Fit side-chains REVERT: A 63 ILE cc_start: 0.6356 (pt) cc_final: 0.6118 (mm) REVERT: A 146 CYS cc_start: 0.8054 (t) cc_final: 0.7657 (m) REVERT: A 153 TYR cc_start: 0.8505 (t80) cc_final: 0.8256 (t80) REVERT: A 327 PHE cc_start: 0.5992 (t80) cc_final: 0.5702 (t80) REVERT: A 346 MET cc_start: 0.5205 (mmm) cc_final: 0.4932 (mmp) REVERT: B 194 ARG cc_start: 0.8395 (ttp80) cc_final: 0.7952 (ttp-110) REVERT: C 48 ARG cc_start: 0.7976 (mmt180) cc_final: 0.7655 (mmt-90) REVERT: C 61 MET cc_start: 0.8128 (ppp) cc_final: 0.7602 (ppp) REVERT: C 79 LEU cc_start: 0.8328 (mp) cc_final: 0.8083 (mt) REVERT: C 98 SER cc_start: 0.8424 (p) cc_final: 0.8142 (t) REVERT: C 100 VAL cc_start: 0.8665 (p) cc_final: 0.8406 (t) REVERT: C 258 ASP cc_start: 0.6403 (t0) cc_final: 0.5756 (t0) REVERT: E 23 SER cc_start: 0.8347 (m) cc_final: 0.8023 (t) REVERT: E 88 SER cc_start: 0.7236 (OUTLIER) cc_final: 0.7003 (t) REVERT: E 93 MET cc_start: 0.8077 (tpp) cc_final: 0.7579 (ttm) REVERT: E 194 SER cc_start: 0.8700 (p) cc_final: 0.8466 (p) outliers start: 24 outliers final: 22 residues processed: 213 average time/residue: 0.2256 time to fit residues: 63.8769 Evaluate side-chains 221 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 198 time to evaluate : 0.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 148 ILE Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 68 optimal weight: 0.9990 chunk 0 optimal weight: 8.9990 chunk 105 optimal weight: 6.9990 chunk 26 optimal weight: 0.8980 chunk 39 optimal weight: 1.9990 chunk 36 optimal weight: 1.9990 chunk 30 optimal weight: 2.9990 chunk 42 optimal weight: 1.9990 chunk 58 optimal weight: 0.9990 chunk 93 optimal weight: 2.9990 chunk 22 optimal weight: 0.7980 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 GLN C 88 ASN C 110 ASN C 119 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.125027 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.109427 restraints weight = 13008.243| |-----------------------------------------------------------------------------| r_work (start): 0.3368 rms_B_bonded: 1.97 r_work: 0.3270 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3130 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.3130 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.3234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 8353 Z= 0.281 Angle : 0.598 7.233 11391 Z= 0.321 Chirality : 0.045 0.218 1353 Planarity : 0.004 0.071 1423 Dihedral : 5.092 38.949 1302 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 3.17 % Allowed : 14.90 % Favored : 81.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.32 (0.26), residues: 1065 helix: 2.13 (0.28), residues: 342 sheet: 1.47 (0.31), residues: 278 loop : -0.54 (0.29), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP C 99 HIS 0.006 0.001 HIS B 209 PHE 0.025 0.002 PHE A 328 TYR 0.010 0.002 TYR A 368 ARG 0.004 0.000 ARG B 194 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 209 time to evaluate : 0.927 Fit side-chains REVERT: A 63 ILE cc_start: 0.6379 (pt) cc_final: 0.6169 (mm) REVERT: A 146 CYS cc_start: 0.8078 (t) cc_final: 0.7720 (m) REVERT: A 153 TYR cc_start: 0.8534 (t80) cc_final: 0.8305 (t80) REVERT: A 318 PHE cc_start: 0.7301 (m-80) cc_final: 0.7095 (m-80) REVERT: B 142 PHE cc_start: 0.8555 (m-80) cc_final: 0.8137 (m-80) REVERT: B 194 ARG cc_start: 0.8430 (ttp80) cc_final: 0.7966 (ttp-110) REVERT: C 48 ARG cc_start: 0.7991 (mmt180) cc_final: 0.7686 (mmt-90) REVERT: C 61 MET cc_start: 0.8154 (ppp) cc_final: 0.7690 (ppp) REVERT: C 98 SER cc_start: 0.8462 (p) cc_final: 0.8206 (t) REVERT: C 100 VAL cc_start: 0.8672 (p) cc_final: 0.8399 (t) REVERT: C 258 ASP cc_start: 0.6475 (t0) cc_final: 0.5824 (t0) REVERT: E 20 LEU cc_start: 0.7929 (mt) cc_final: 0.7610 (mp) REVERT: E 23 SER cc_start: 0.8411 (m) cc_final: 0.8092 (t) REVERT: E 88 SER cc_start: 0.7300 (OUTLIER) cc_final: 0.7082 (t) REVERT: E 93 MET cc_start: 0.8081 (tpp) cc_final: 0.7557 (ttm) REVERT: E 127 VAL cc_start: 0.8593 (t) cc_final: 0.8327 (m) REVERT: E 194 SER cc_start: 0.8705 (p) cc_final: 0.8481 (p) outliers start: 26 outliers final: 23 residues processed: 223 average time/residue: 0.2149 time to fit residues: 63.7133 Evaluate side-chains 229 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 205 time to evaluate : 0.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 15 optimal weight: 0.7980 chunk 30 optimal weight: 2.9990 chunk 52 optimal weight: 0.0050 chunk 28 optimal weight: 6.9990 chunk 90 optimal weight: 0.0670 chunk 7 optimal weight: 0.8980 chunk 75 optimal weight: 1.9990 chunk 55 optimal weight: 0.9990 chunk 51 optimal weight: 0.6980 chunk 97 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 overall best weight: 0.4932 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.127969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.112053 restraints weight = 12970.931| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 2.04 r_work: 0.3304 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3162 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.3162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7463 moved from start: 0.3284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8353 Z= 0.164 Angle : 0.525 7.095 11391 Z= 0.278 Chirality : 0.043 0.216 1353 Planarity : 0.004 0.051 1423 Dihedral : 4.688 38.619 1302 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 2.32 % Allowed : 16.00 % Favored : 81.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.57 (0.26), residues: 1065 helix: 2.46 (0.28), residues: 341 sheet: 1.47 (0.31), residues: 283 loop : -0.40 (0.29), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 96 HIS 0.003 0.001 HIS B 209 PHE 0.020 0.001 PHE A 328 TYR 0.017 0.001 TYR E 178 ARG 0.004 0.000 ARG B 194 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 203 time to evaluate : 0.857 Fit side-chains REVERT: A 63 ILE cc_start: 0.6404 (pt) cc_final: 0.6166 (mm) REVERT: A 153 TYR cc_start: 0.8448 (t80) cc_final: 0.8207 (t80) REVERT: A 165 PHE cc_start: 0.6955 (t80) cc_final: 0.6601 (t80) REVERT: A 318 PHE cc_start: 0.7293 (m-80) cc_final: 0.7085 (m-80) REVERT: A 346 MET cc_start: 0.5103 (mmm) cc_final: 0.4864 (mmp) REVERT: B 48 THR cc_start: 0.7769 (OUTLIER) cc_final: 0.7466 (p) REVERT: C 48 ARG cc_start: 0.8008 (mmt180) cc_final: 0.7804 (mmt-90) REVERT: C 61 MET cc_start: 0.8134 (ppp) cc_final: 0.7498 (ppp) REVERT: C 98 SER cc_start: 0.8477 (p) cc_final: 0.8222 (t) REVERT: C 100 VAL cc_start: 0.8635 (p) cc_final: 0.8351 (t) REVERT: C 258 ASP cc_start: 0.6432 (t0) cc_final: 0.5837 (t0) REVERT: E 23 SER cc_start: 0.8339 (m) cc_final: 0.8009 (t) REVERT: E 93 MET cc_start: 0.8092 (tpp) cc_final: 0.7614 (ttm) REVERT: E 127 VAL cc_start: 0.8586 (t) cc_final: 0.8327 (m) REVERT: E 194 SER cc_start: 0.8719 (p) cc_final: 0.8485 (p) outliers start: 19 outliers final: 18 residues processed: 211 average time/residue: 0.2183 time to fit residues: 60.8154 Evaluate side-chains 220 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 201 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 57 optimal weight: 0.8980 chunk 90 optimal weight: 0.8980 chunk 87 optimal weight: 0.5980 chunk 30 optimal weight: 4.9990 chunk 60 optimal weight: 0.7980 chunk 62 optimal weight: 0.5980 chunk 21 optimal weight: 0.9980 chunk 1 optimal weight: 0.8980 chunk 107 optimal weight: 1.9990 chunk 93 optimal weight: 0.4980 chunk 102 optimal weight: 0.9980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 GLN C 88 ASN C 110 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.127035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.111343 restraints weight = 12692.394| |-----------------------------------------------------------------------------| r_work (start): 0.3396 rms_B_bonded: 1.98 r_work: 0.3301 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.3162 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.3162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7471 moved from start: 0.3355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8353 Z= 0.192 Angle : 0.537 7.021 11391 Z= 0.287 Chirality : 0.044 0.218 1353 Planarity : 0.004 0.059 1423 Dihedral : 4.734 37.969 1302 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.44 % Allowed : 16.12 % Favored : 81.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.56 (0.26), residues: 1065 helix: 2.49 (0.28), residues: 344 sheet: 1.48 (0.31), residues: 283 loop : -0.47 (0.29), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 96 HIS 0.004 0.001 HIS B 209 PHE 0.021 0.001 PHE A 328 TYR 0.016 0.001 TYR E 178 ARG 0.008 0.000 ARG B 194 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2130 Ramachandran restraints generated. 1065 Oldfield, 0 Emsley, 1065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 208 time to evaluate : 0.902 Fit side-chains REVERT: A 63 ILE cc_start: 0.6296 (pt) cc_final: 0.6076 (mm) REVERT: A 146 CYS cc_start: 0.7988 (t) cc_final: 0.7644 (m) REVERT: A 153 TYR cc_start: 0.8459 (t80) cc_final: 0.8190 (t80) REVERT: A 346 MET cc_start: 0.5073 (mmm) cc_final: 0.4822 (mmp) REVERT: B 48 THR cc_start: 0.7770 (OUTLIER) cc_final: 0.7477 (p) REVERT: C 48 ARG cc_start: 0.8007 (mmt180) cc_final: 0.7801 (mmt-90) REVERT: C 61 MET cc_start: 0.8074 (ppp) cc_final: 0.7490 (ppp) REVERT: C 98 SER cc_start: 0.8479 (p) cc_final: 0.8218 (t) REVERT: C 100 VAL cc_start: 0.8652 (p) cc_final: 0.8384 (t) REVERT: C 258 ASP cc_start: 0.6453 (t0) cc_final: 0.5841 (t0) REVERT: E 23 SER cc_start: 0.8340 (m) cc_final: 0.8005 (t) REVERT: E 93 MET cc_start: 0.8100 (tpp) cc_final: 0.7606 (ttm) REVERT: E 127 VAL cc_start: 0.8584 (t) cc_final: 0.8329 (m) REVERT: E 194 SER cc_start: 0.8706 (p) cc_final: 0.8482 (p) outliers start: 20 outliers final: 18 residues processed: 218 average time/residue: 0.2188 time to fit residues: 63.3851 Evaluate side-chains 225 residues out of total 943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 206 time to evaluate : 0.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 93 MET Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain B residue 48 THR Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 82 HIS Chi-restraints excluded: chain B residue 97 ILE Chi-restraints excluded: chain B residue 101 ASN Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 152 LEU Chi-restraints excluded: chain C residue 217 MET Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain D residue 37 LEU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 83 MET Chi-restraints excluded: chain E residue 88 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 65 optimal weight: 3.9990 chunk 82 optimal weight: 9.9990 chunk 60 optimal weight: 0.9990 chunk 58 optimal weight: 0.0770 chunk 59 optimal weight: 0.7980 chunk 80 optimal weight: 2.9990 chunk 70 optimal weight: 0.4980 chunk 87 optimal weight: 0.5980 chunk 52 optimal weight: 1.9990 chunk 97 optimal weight: 4.9990 chunk 69 optimal weight: 0.6980 overall best weight: 0.5338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 88 ASN C 110 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.127880 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.112157 restraints weight = 12918.235| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 2.00 r_work: 0.3310 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3170 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.3170 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.3407 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8353 Z= 0.170 Angle : 0.523 6.946 11391 Z= 0.278 Chirality : 0.043 0.218 1353 Planarity : 0.004 0.052 1423 Dihedral : 4.647 38.010 1302 Min Nonbonded Distance : 2.547 Molprobity Statistics. All-atom Clashscore : 4.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 2.44 % Allowed : 16.61 % Favored : 80.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % 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: 1.62 (0.26), residues: 1065 helix: 2.61 (0.28), residues: 339 sheet: 1.52 (0.31), residues: 283 loop : -0.48 (0.29), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 324 HIS 0.003 0.001 HIS B 209 PHE 0.021 0.001 PHE A 328 TYR 0.015 0.001 TYR E 178 ARG 0.008 0.000 ARG B 194 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4681.13 seconds wall clock time: 83 minutes 32.61 seconds (5012.61 seconds total)