Starting phenix.real_space_refine on Wed Feb 14 00:20:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7s8n_24898/02_2024/7s8n_24898_updated.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.026 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 53 5.16 5 C 5232 2.51 5 N 1386 2.21 5 O 1483 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 24": "NH1" <-> "NH2" Residue "B ARG 32": "NH1" <-> "NH2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 117": "NH1" <-> "NH2" Residue "B GLU 120": "OE1" <-> "OE2" Residue "B GLU 151": "OE1" <-> "OE2" Residue "B PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 182": "OE1" <-> "OE2" Residue "B PHE 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 196": "OE1" <-> "OE2" Residue "B TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 68": "NH1" <-> "NH2" Residue "C ASP 83": "OD1" <-> "OD2" Residue "C TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 134": "NH1" <-> "NH2" Residue "C ARG 137": "NH1" <-> "NH2" Residue "C TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 247": "OD1" <-> "OD2" Residue "C ARG 256": "NH1" <-> "NH2" Residue "C TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 289": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 312": "OD1" <-> "OD2" Residue "D PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 62": "OD1" <-> "OD2" Residue "E PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 74": "OD1" <-> "OD2" Residue "E TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 148": "NH1" <-> "NH2" Residue "E TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 8154 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1704 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 6, 'TRANS': 214} Chain breaks: 2 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 124 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 5, 'ARG:plan': 4, 'ASP:plan': 7} Unresolved non-hydrogen planarities: 67 Chain: "C" Number of atoms: 2475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2475 Classifications: {'peptide': 337} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 5, 'TRANS': 331} Unresolved non-hydrogen bonds: 116 Unresolved non-hydrogen angles: 142 Unresolved non-hydrogen dihedrals: 90 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 4, 'ARG:plan': 7, 'ASN:plan1': 1, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 88 Chain: "D" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 350 Classifications: {'peptide': 51} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 4, 'TRANS': 46} Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "R" Number of atoms: 1872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1872 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 7, 'TRANS': 242} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 131 Unresolved non-hydrogen angles: 163 Unresolved non-hydrogen dihedrals: 114 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'PHE:plan': 7, 'GLU:plan': 1, 'ARG:plan': 4, 'ASN:plan1': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 81 Chain: "E" Number of atoms: 1730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1730 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 6, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "R" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Unusual residues: {'8IU': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.52, per 1000 atoms: 0.55 Number of scatterers: 8154 At special positions: 0 Unit cell: (91.91, 121.03, 128.31, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 53 16.00 O 1483 8.00 N 1386 7.00 C 5232 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS R 168 " - pdb=" SG CYS R 180 " distance=2.02 Simple disulfide: pdb=" SG CYS E 147 " - pdb=" SG CYS E 217 " distance=2.05 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.74 Conformation dependent library (CDL) restraints added in 1.5 seconds 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2030 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 24 helices and 12 sheets defined 32.4% alpha, 22.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.51 Creating SS restraints... Processing helix chain 'B' and resid 7 through 30 Processing helix chain 'B' and resid 46 through 48 No H-bonds generated for 'chain 'B' and resid 46 through 48' Processing helix chain 'B' and resid 96 through 98 No H-bonds generated for 'chain 'B' and resid 96 through 98' Processing helix chain 'B' and resid 115 through 129 removed outlier: 4.956A pdb=" N GLN B 119 " --> pdb=" O ASN B 116 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLU B 120 " --> pdb=" O ARG B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 155 Processing helix chain 'B' and resid 160 through 162 No H-bonds generated for 'chain 'B' and resid 160 through 162' Processing helix chain 'B' and resid 165 through 167 No H-bonds generated for 'chain 'B' and resid 165 through 167' Processing helix chain 'B' and resid 184 through 201 removed outlier: 3.675A pdb=" N ILE B 193 " --> pdb=" O ALA B 189 " (cutoff:3.500A) Processing helix chain 'B' and resid 224 through 242 removed outlier: 3.679A pdb=" N PHE B 228 " --> pdb=" O ALA B 224 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 24 removed outlier: 3.633A pdb=" N LYS C 23 " --> pdb=" O ARG C 19 " (cutoff:3.500A) Processing helix chain 'C' and resid 30 through 33 No H-bonds generated for 'chain 'C' and resid 30 through 33' Processing helix chain 'D' and resid 13 through 22 Processing helix chain 'D' and resid 30 through 43 Processing helix chain 'D' and resid 45 through 47 No H-bonds generated for 'chain 'D' and resid 45 through 47' Processing helix chain 'R' and resid 31 through 56 removed outlier: 4.115A pdb=" N VAL R 46 " --> pdb=" O LEU R 42 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLY R 47 " --> pdb=" O VAL R 43 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 94 Processing helix chain 'R' and resid 103 through 132 removed outlier: 3.849A pdb=" N MET R 119 " --> pdb=" O GLY R 116 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU R 120 " --> pdb=" O LEU R 117 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 139 Processing helix chain 'R' and resid 145 through 167 Processing helix chain 'R' and resid 177 through 210 Processing helix chain 'R' and resid 220 through 244 Proline residue: R 238 - end of helix Processing helix chain 'R' and resid 246 through 249 No H-bonds generated for 'chain 'R' and resid 246 through 249' Processing helix chain 'R' and resid 257 through 279 Proline residue: R 262 - end of helix Proline residue: R 276 - end of helix Processing helix chain 'E' and resid 29 through 31 No H-bonds generated for 'chain 'E' and resid 29 through 31' Processing sheet with id= A, first strand: chain 'B' and resid 138 through 144 removed outlier: 3.903A pdb=" N ALA B 105 " --> pdb=" O ARG B 35 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL B 109 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N VAL B 86 " --> pdb=" O LEU B 38 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N PHE B 74 " --> pdb=" O PHE B 81 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'C' and resid 58 through 63 removed outlier: 6.796A pdb=" N ALA C 73 " --> pdb=" O TYR C 59 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N MET C 61 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL C 71 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N TRP C 63 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N LEU C 69 " --> pdb=" O TRP C 63 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU C 70 " --> pdb=" O TRP C 82 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N HIS C 91 " --> pdb=" O ILE C 81 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ASP C 83 " --> pdb=" O LYS C 89 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N LYS C 89 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 100 through 105 removed outlier: 6.965A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N TYR C 105 " --> pdb=" O TYR C 111 " (cutoff:3.500A) removed outlier: 7.393A pdb=" N TYR C 111 " --> pdb=" O TYR C 105 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG C 137 " --> pdb=" O ILE C 123 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ASN C 125 " --> pdb=" O VAL C 135 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N VAL C 135 " --> pdb=" O ASN C 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'C' and resid 146 through 151 removed outlier: 6.741A pdb=" N SER C 160 " --> pdb=" O SER C 147 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N CYS C 149 " --> pdb=" O VAL C 158 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL C 158 " --> pdb=" O CYS C 149 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N PHE C 151 " --> pdb=" O GLN C 156 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N GLN C 156 " --> pdb=" O PHE C 151 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE C 157 " --> pdb=" O TRP C 169 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N THR C 165 " --> pdb=" O SER C 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N THR C 178 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ASP C 170 " --> pdb=" O GLN C 176 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLN C 176 " --> pdb=" O ASP C 170 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 187 through 192 removed outlier: 6.793A pdb=" N GLY C 202 " --> pdb=" O MET C 188 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU C 190 " --> pdb=" O VAL C 200 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N VAL C 200 " --> pdb=" O LEU C 190 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N LEU C 192 " --> pdb=" O LEU C 198 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N LEU C 198 " --> pdb=" O LEU C 192 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N PHE C 199 " --> pdb=" O TRP C 211 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN C 220 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N ASP C 212 " --> pdb=" O CYS C 218 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N CYS C 218 " --> pdb=" O ASP C 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 229 through 234 removed outlier: 6.921A pdb=" N GLY C 244 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ILE C 232 " --> pdb=" O ALA C 242 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ALA C 242 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N PHE C 234 " --> pdb=" O ALA C 240 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ALA C 240 " --> pdb=" O PHE C 234 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N MET C 262 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ASP C 254 " --> pdb=" O GLU C 260 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N GLU C 260 " --> pdb=" O ASP C 254 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 273 through 278 removed outlier: 6.590A pdb=" N GLY C 288 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N VAL C 276 " --> pdb=" O LEU C 286 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N LEU C 286 " --> pdb=" O VAL C 276 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N PHE C 278 " --> pdb=" O LEU C 284 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LEU C 284 " --> pdb=" O PHE C 278 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY C 306 " --> pdb=" O VAL C 296 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ASP C 298 " --> pdb=" O ARG C 304 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ARG C 304 " --> pdb=" O ASP C 298 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'C' and resid 47 through 51 removed outlier: 6.660A pdb=" N ILE C 338 " --> pdb=" O ARG C 48 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N THR C 50 " --> pdb=" O LEU C 336 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N LEU C 336 " --> pdb=" O THR C 50 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYS C 317 " --> pdb=" O GLY C 330 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'E' and resid 3 through 7 removed outlier: 3.519A pdb=" N SER E 25 " --> pdb=" O GLN E 3 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER E 71 " --> pdb=" O PHE E 80 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'E' and resid 10 through 12 removed outlier: 3.876A pdb=" N THR E 118 " --> pdb=" O GLY E 10 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA E 49 " --> pdb=" O TRP E 36 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N ARG E 38 " --> pdb=" O TRP E 47 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N TRP E 47 " --> pdb=" O ARG E 38 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'E' and resid 134 through 136 removed outlier: 6.539A pdb=" N LYS E 232 " --> pdb=" O VAL E 135 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLY E 213 " --> pdb=" O LEU E 233 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE E 177 " --> pdb=" O TRP E 164 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N LEU E 166 " --> pdb=" O LEU E 175 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N LEU E 175 " --> pdb=" O LEU E 166 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'E' and resid 142 through 147 378 hydrogen bonds defined for protein. 981 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: 2.31 Time building geometry restraints manager: 3.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2615 1.34 - 1.46: 2011 1.46 - 1.58: 3634 1.58 - 1.70: 1 1.70 - 1.82: 72 Bond restraints: 8333 Sorted by residual: bond pdb=" C03 8IU R 401 " pdb=" C04 8IU R 401 " ideal model delta sigma weight residual 1.528 1.309 0.219 2.00e-02 2.50e+03 1.19e+02 bond pdb=" C04 8IU R 401 " pdb=" N05 8IU R 401 " ideal model delta sigma weight residual 1.457 1.647 -0.190 2.00e-02 2.50e+03 9.05e+01 bond pdb=" C21 8IU R 401 " pdb=" N05 8IU R 401 " ideal model delta sigma weight residual 1.470 1.319 0.151 2.00e-02 2.50e+03 5.67e+01 bond pdb=" C03 8IU R 401 " pdb=" N02 8IU R 401 " ideal model delta sigma weight residual 1.448 1.546 -0.098 2.00e-02 2.50e+03 2.40e+01 bond pdb=" N19 8IU R 401 " pdb=" N20 8IU R 401 " ideal model delta sigma weight residual 1.341 1.437 -0.096 2.00e-02 2.50e+03 2.32e+01 ... (remaining 8328 not shown) Histogram of bond angle deviations from ideal: 98.82 - 105.90: 116 105.90 - 112.98: 4490 112.98 - 120.07: 2932 120.07 - 127.15: 3710 127.15 - 134.23: 101 Bond angle restraints: 11349 Sorted by residual: angle pdb=" N PHE C 234 " pdb=" CA PHE C 234 " pdb=" C PHE C 234 " ideal model delta sigma weight residual 110.48 116.07 -5.59 1.48e+00 4.57e-01 1.43e+01 angle pdb=" N VAL B 219 " pdb=" CA VAL B 219 " pdb=" C VAL B 219 " ideal model delta sigma weight residual 112.90 110.00 2.90 9.60e-01 1.09e+00 9.15e+00 angle pdb=" N LEU R 237 " pdb=" CA LEU R 237 " pdb=" C LEU R 237 " ideal model delta sigma weight residual 109.81 116.45 -6.64 2.21e+00 2.05e-01 9.04e+00 angle pdb=" C GLY R 236 " pdb=" N LEU R 237 " pdb=" CA LEU R 237 " ideal model delta sigma weight residual 121.80 114.49 7.31 2.44e+00 1.68e-01 8.98e+00 angle pdb=" CA CYS E 217 " pdb=" CB CYS E 217 " pdb=" SG CYS E 217 " ideal model delta sigma weight residual 114.40 120.99 -6.59 2.30e+00 1.89e-01 8.21e+00 ... (remaining 11344 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.20: 4379 17.20 - 34.41: 401 34.41 - 51.61: 59 51.61 - 68.81: 5 68.81 - 86.01: 3 Dihedral angle restraints: 4847 sinusoidal: 1702 harmonic: 3145 Sorted by residual: dihedral pdb=" CB CYS E 147 " pdb=" SG CYS E 147 " pdb=" SG CYS E 217 " pdb=" CB CYS E 217 " ideal model delta sinusoidal sigma weight residual 93.00 147.42 -54.42 1 1.00e+01 1.00e-02 4.01e+01 dihedral pdb=" CA MET E 128 " pdb=" C MET E 128 " pdb=" N THR E 129 " pdb=" CA THR E 129 " ideal model delta harmonic sigma weight residual -180.00 -155.63 -24.37 0 5.00e+00 4.00e-02 2.38e+01 dihedral pdb=" CA ASP B 199 " pdb=" C ASP B 199 " pdb=" N ILE B 200 " pdb=" CA ILE B 200 " ideal model delta harmonic sigma weight residual 180.00 157.16 22.84 0 5.00e+00 4.00e-02 2.09e+01 ... (remaining 4844 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.037: 662 0.037 - 0.075: 432 0.075 - 0.112: 169 0.112 - 0.149: 50 0.149 - 0.187: 10 Chirality restraints: 1323 Sorted by residual: chirality pdb=" CA PRO R 238 " pdb=" N PRO R 238 " pdb=" C PRO R 238 " pdb=" CB PRO R 238 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.71e-01 chirality pdb=" CA LEU R 237 " pdb=" N LEU R 237 " pdb=" C LEU R 237 " pdb=" CB LEU R 237 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 8.05e-01 chirality pdb=" CG LEU R 160 " pdb=" CB LEU R 160 " pdb=" CD1 LEU R 160 " pdb=" CD2 LEU R 160 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.69e-01 ... (remaining 1320 not shown) Planarity restraints: 1426 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU R 233 " 0.011 2.00e-02 2.50e+03 2.26e-02 5.10e+00 pdb=" C LEU R 233 " -0.039 2.00e-02 2.50e+03 pdb=" O LEU R 233 " 0.015 2.00e-02 2.50e+03 pdb=" N LEU R 234 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER E 172 " 0.037 5.00e-02 4.00e+02 5.58e-02 4.97e+00 pdb=" N PRO E 173 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO E 173 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO E 173 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE C 151 " 0.024 2.00e-02 2.50e+03 1.57e-02 4.31e+00 pdb=" CG PHE C 151 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 PHE C 151 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 PHE C 151 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE C 151 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE C 151 " 0.005 2.00e-02 2.50e+03 pdb=" CZ PHE C 151 " 0.009 2.00e-02 2.50e+03 ... (remaining 1423 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1084 2.74 - 3.28: 7155 3.28 - 3.82: 12196 3.82 - 4.36: 13772 4.36 - 4.90: 26025 Nonbonded interactions: 60232 Sorted by model distance: nonbonded pdb=" O VAL B 198 " pdb=" OG SER B 201 " model vdw 2.202 2.440 nonbonded pdb=" OD1 ASP R 75 " pdb=" OG SER R 272 " model vdw 2.220 2.440 nonbonded pdb=" O SER E 106 " pdb=" OG SER E 106 " model vdw 2.273 2.440 nonbonded pdb=" ND2 ASN R 48 " pdb=" OD2 ASP R 75 " model vdw 2.331 2.520 nonbonded pdb=" O THR C 86 " pdb=" OG1 THR C 87 " model vdw 2.383 2.440 ... (remaining 60227 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 3.870 Check model and map are aligned: 0.120 Set scattering table: 0.070 Process input model: 24.330 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7669 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 : 0.012 0.219 8333 Z= 0.757 Angle : 0.896 9.959 11349 Z= 0.478 Chirality : 0.056 0.187 1323 Planarity : 0.005 0.056 1426 Dihedral : 13.071 86.015 2811 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 0.00 % Allowed : 0.37 % Favored : 99.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.25), residues: 1070 helix: 1.55 (0.28), residues: 362 sheet: 0.01 (0.31), residues: 256 loop : -1.89 (0.26), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP R 243 HIS 0.016 0.003 HIS C 54 PHE 0.033 0.003 PHE C 235 TYR 0.016 0.003 TYR E 163 ARG 0.012 0.001 ARG B 117 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 178 time to evaluate : 0.900 Fit side-chains REVERT: B 10 LYS cc_start: 0.7929 (mtpp) cc_final: 0.7682 (mtmm) REVERT: B 35 ARG cc_start: 0.8364 (mtp85) cc_final: 0.8138 (mtp85) REVERT: B 80 ASN cc_start: 0.8131 (m-40) cc_final: 0.7897 (m110) REVERT: B 128 ILE cc_start: 0.8210 (tp) cc_final: 0.7948 (tp) REVERT: C 23 LYS cc_start: 0.8191 (ttpt) cc_final: 0.7814 (ttpt) REVERT: C 219 ARG cc_start: 0.7047 (mtt180) cc_final: 0.6801 (mtt90) REVERT: C 291 ASP cc_start: 0.7896 (p0) cc_final: 0.7674 (p0) REVERT: R 55 LEU cc_start: 0.8354 (mt) cc_final: 0.8107 (mt) REVERT: E 3 GLN cc_start: 0.7989 (mt0) cc_final: 0.7766 (mt0) REVERT: E 185 SER cc_start: 0.8242 (m) cc_final: 0.7962 (p) outliers start: 0 outliers final: 0 residues processed: 178 average time/residue: 1.1052 time to fit residues: 209.6129 Evaluate side-chains 157 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 157 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 0.8980 chunk 81 optimal weight: 0.8980 chunk 45 optimal weight: 0.6980 chunk 27 optimal weight: 0.9980 chunk 55 optimal weight: 0.6980 chunk 43 optimal weight: 1.9990 chunk 84 optimal weight: 0.0770 chunk 32 optimal weight: 0.7980 chunk 51 optimal weight: 0.9990 chunk 63 optimal weight: 1.9990 chunk 98 optimal weight: 7.9990 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN B 101 ASN C 340 ASN ** R 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7611 moved from start: 0.1451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8333 Z= 0.204 Angle : 0.566 6.992 11349 Z= 0.303 Chirality : 0.043 0.145 1323 Planarity : 0.005 0.043 1426 Dihedral : 4.597 32.816 1182 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 3.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 1.47 % Allowed : 10.26 % Favored : 88.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.26), residues: 1070 helix: 2.18 (0.29), residues: 355 sheet: 0.28 (0.30), residues: 274 loop : -1.70 (0.27), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 190 HIS 0.005 0.001 HIS C 54 PHE 0.013 0.001 PHE C 151 TYR 0.010 0.001 TYR E 178 ARG 0.008 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 159 time to evaluate : 0.844 Fit side-chains REVERT: B 10 LYS cc_start: 0.7512 (mtpp) cc_final: 0.7221 (mttm) REVERT: B 35 ARG cc_start: 0.8351 (mtp85) cc_final: 0.8091 (mtp85) REVERT: B 130 ASN cc_start: 0.8614 (m110) cc_final: 0.8409 (m110) REVERT: C 219 ARG cc_start: 0.7024 (mtt180) cc_final: 0.6818 (mtt90) REVERT: E 93 MET cc_start: 0.8120 (OUTLIER) cc_final: 0.7774 (ttt) REVERT: E 185 SER cc_start: 0.8224 (m) cc_final: 0.8020 (p) outliers start: 12 outliers final: 5 residues processed: 162 average time/residue: 1.0960 time to fit residues: 190.1378 Evaluate side-chains 156 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 150 time to evaluate : 0.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain R residue 207 VAL Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 93 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 54 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 81 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 chunk 27 optimal weight: 0.5980 chunk 98 optimal weight: 8.9990 chunk 106 optimal weight: 2.9990 chunk 87 optimal weight: 3.9990 chunk 97 optimal weight: 1.9990 chunk 33 optimal weight: 3.9990 chunk 78 optimal weight: 3.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 144 ASN ** R 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.1566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.058 8333 Z= 0.479 Angle : 0.695 8.177 11349 Z= 0.368 Chirality : 0.048 0.152 1323 Planarity : 0.005 0.050 1426 Dihedral : 4.846 32.593 1182 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 3.30 % Allowed : 13.06 % Favored : 83.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.26), residues: 1070 helix: 1.66 (0.28), residues: 366 sheet: 0.43 (0.31), residues: 270 loop : -1.79 (0.27), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP R 243 HIS 0.012 0.003 HIS C 54 PHE 0.024 0.002 PHE C 151 TYR 0.015 0.002 TYR E 95 ARG 0.007 0.001 ARG D 27 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 172 time to evaluate : 0.957 Fit side-chains REVERT: B 10 LYS cc_start: 0.7836 (mtpp) cc_final: 0.7466 (mttm) REVERT: B 35 ARG cc_start: 0.8408 (mtp85) cc_final: 0.8133 (mtp85) REVERT: B 111 ASP cc_start: 0.7521 (t0) cc_final: 0.7230 (t0) REVERT: B 113 SER cc_start: 0.8116 (m) cc_final: 0.7760 (p) REVERT: B 127 SER cc_start: 0.8213 (t) cc_final: 0.8005 (p) REVERT: C 146 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8102 (mp) REVERT: C 291 ASP cc_start: 0.7860 (p0) cc_final: 0.7602 (p0) REVERT: E 93 MET cc_start: 0.8156 (ttp) cc_final: 0.7831 (ttt) REVERT: E 185 SER cc_start: 0.8203 (m) cc_final: 0.7880 (p) outliers start: 27 outliers final: 12 residues processed: 179 average time/residue: 1.0446 time to fit residues: 200.0883 Evaluate side-chains 177 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 164 time to evaluate : 0.873 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 321 THR Chi-restraints excluded: chain R residue 207 VAL Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 181 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 97 optimal weight: 2.9990 chunk 73 optimal weight: 4.9990 chunk 50 optimal weight: 1.9990 chunk 10 optimal weight: 0.5980 chunk 46 optimal weight: 0.8980 chunk 65 optimal weight: 0.5980 chunk 98 optimal weight: 3.9990 chunk 104 optimal weight: 1.9990 chunk 51 optimal weight: 0.9980 chunk 93 optimal weight: 2.9990 chunk 28 optimal weight: 0.8980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 101 ASN C 340 ASN ** R 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7631 moved from start: 0.1906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8333 Z= 0.227 Angle : 0.556 6.495 11349 Z= 0.295 Chirality : 0.042 0.139 1323 Planarity : 0.004 0.041 1426 Dihedral : 4.311 25.079 1182 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 2.69 % Allowed : 16.12 % Favored : 81.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.30 (0.26), residues: 1070 helix: 1.93 (0.29), residues: 365 sheet: 0.58 (0.31), residues: 276 loop : -1.68 (0.28), residues: 429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 211 HIS 0.005 0.001 HIS C 54 PHE 0.015 0.001 PHE C 151 TYR 0.012 0.001 TYR E 178 ARG 0.004 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 161 time to evaluate : 0.955 Fit side-chains REVERT: B 10 LYS cc_start: 0.7565 (mtpp) cc_final: 0.7280 (mttm) REVERT: C 165 THR cc_start: 0.8305 (OUTLIER) cc_final: 0.8049 (p) REVERT: E 93 MET cc_start: 0.8134 (ttp) cc_final: 0.7815 (ttt) REVERT: E 185 SER cc_start: 0.8181 (m) cc_final: 0.7875 (p) REVERT: E 211 ASP cc_start: 0.7348 (t0) cc_final: 0.6980 (t0) outliers start: 22 outliers final: 14 residues processed: 168 average time/residue: 1.1791 time to fit residues: 213.2438 Evaluate side-chains 173 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 158 time to evaluate : 0.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 SER Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 321 THR Chi-restraints excluded: chain R residue 207 VAL Chi-restraints excluded: chain R residue 209 ILE Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 128 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 86 optimal weight: 0.0370 chunk 59 optimal weight: 1.9990 chunk 1 optimal weight: 0.7980 chunk 77 optimal weight: 0.8980 chunk 43 optimal weight: 2.9990 chunk 89 optimal weight: 0.0870 chunk 72 optimal weight: 0.6980 chunk 0 optimal weight: 2.9990 chunk 53 optimal weight: 0.6980 chunk 93 optimal weight: 0.0980 chunk 26 optimal weight: 0.9980 overall best weight: 0.3236 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 259 GLN C 340 ASN ** R 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.2298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8333 Z= 0.140 Angle : 0.486 6.775 11349 Z= 0.258 Chirality : 0.040 0.135 1323 Planarity : 0.004 0.040 1426 Dihedral : 3.893 22.257 1182 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 3.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.08 % Allowed : 18.19 % Favored : 79.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.26), residues: 1070 helix: 2.18 (0.29), residues: 363 sheet: 0.74 (0.31), residues: 276 loop : -1.53 (0.28), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 190 HIS 0.002 0.001 HIS E 35 PHE 0.012 0.001 PHE C 241 TYR 0.010 0.001 TYR R 279 ARG 0.003 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 156 time to evaluate : 0.897 Fit side-chains REVERT: C 165 THR cc_start: 0.8278 (OUTLIER) cc_final: 0.8045 (p) REVERT: E 51 ILE cc_start: 0.7871 (OUTLIER) cc_final: 0.7601 (tt) REVERT: E 93 MET cc_start: 0.8109 (ttp) cc_final: 0.7806 (ttt) REVERT: E 185 SER cc_start: 0.8164 (m) cc_final: 0.7884 (p) REVERT: E 211 ASP cc_start: 0.7271 (t0) cc_final: 0.6931 (t0) outliers start: 17 outliers final: 9 residues processed: 163 average time/residue: 1.0868 time to fit residues: 189.1149 Evaluate side-chains 157 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 146 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 78 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 35 optimal weight: 3.9990 chunk 94 optimal weight: 0.7980 chunk 20 optimal weight: 1.9990 chunk 61 optimal weight: 3.9990 chunk 25 optimal weight: 4.9990 chunk 104 optimal weight: 0.7980 chunk 86 optimal weight: 0.0370 chunk 48 optimal weight: 2.9990 chunk 8 optimal weight: 0.7980 chunk 34 optimal weight: 0.7980 chunk 54 optimal weight: 4.9990 overall best weight: 0.6458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 275 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 moved from start: 0.2257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8333 Z= 0.192 Angle : 0.513 7.346 11349 Z= 0.272 Chirality : 0.041 0.135 1323 Planarity : 0.004 0.039 1426 Dihedral : 3.925 21.364 1182 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 2.93 % Allowed : 18.68 % Favored : 78.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.26), residues: 1070 helix: 2.17 (0.29), residues: 365 sheet: 0.77 (0.31), residues: 276 loop : -1.48 (0.28), residues: 429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 243 HIS 0.004 0.001 HIS E 35 PHE 0.012 0.001 PHE C 241 TYR 0.011 0.001 TYR E 95 ARG 0.008 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 155 time to evaluate : 0.837 Fit side-chains REVERT: C 146 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8087 (mp) REVERT: C 165 THR cc_start: 0.8321 (OUTLIER) cc_final: 0.8034 (p) REVERT: E 51 ILE cc_start: 0.7986 (OUTLIER) cc_final: 0.7706 (tt) REVERT: E 93 MET cc_start: 0.8116 (ttp) cc_final: 0.7825 (ttt) REVERT: E 185 SER cc_start: 0.8143 (m) cc_final: 0.7847 (p) REVERT: E 211 ASP cc_start: 0.7332 (t0) cc_final: 0.6984 (t0) outliers start: 24 outliers final: 10 residues processed: 166 average time/residue: 1.0367 time to fit residues: 184.0227 Evaluate side-chains 165 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 152 time to evaluate : 0.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 SER Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 162 ASP Chi-restraints excluded: chain B residue 201 SER Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 78 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 100 optimal weight: 0.0670 chunk 11 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 76 optimal weight: 0.9990 chunk 87 optimal weight: 0.5980 chunk 58 optimal weight: 0.0980 chunk 104 optimal weight: 3.9990 chunk 65 optimal weight: 0.9980 chunk 63 optimal weight: 0.0870 chunk 48 optimal weight: 2.9990 chunk 64 optimal weight: 0.3980 overall best weight: 0.2496 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.2618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8333 Z= 0.122 Angle : 0.459 7.826 11349 Z= 0.243 Chirality : 0.040 0.130 1323 Planarity : 0.004 0.037 1426 Dihedral : 3.618 19.836 1182 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 3.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.83 % Allowed : 20.51 % Favored : 77.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.27), residues: 1070 helix: 2.27 (0.29), residues: 365 sheet: 0.83 (0.31), residues: 282 loop : -1.32 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 190 HIS 0.002 0.001 HIS B 209 PHE 0.011 0.001 PHE C 241 TYR 0.009 0.001 TYR R 279 ARG 0.006 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 156 time to evaluate : 0.835 Fit side-chains REVERT: C 165 THR cc_start: 0.8274 (OUTLIER) cc_final: 0.8051 (p) REVERT: C 304 ARG cc_start: 0.8310 (mmm-85) cc_final: 0.8101 (ttp80) REVERT: E 3 GLN cc_start: 0.7842 (mt0) cc_final: 0.7600 (mt0) REVERT: E 51 ILE cc_start: 0.7793 (OUTLIER) cc_final: 0.7506 (tt) REVERT: E 93 MET cc_start: 0.8092 (ttp) cc_final: 0.7810 (ttt) REVERT: E 185 SER cc_start: 0.8136 (m) cc_final: 0.7841 (p) REVERT: E 211 ASP cc_start: 0.7265 (t0) cc_final: 0.6925 (t0) outliers start: 15 outliers final: 7 residues processed: 161 average time/residue: 1.0928 time to fit residues: 187.6541 Evaluate side-chains 162 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 153 time to evaluate : 0.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 128 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 41 optimal weight: 2.9990 chunk 62 optimal weight: 0.0670 chunk 31 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 66 optimal weight: 0.0010 chunk 70 optimal weight: 0.7980 chunk 51 optimal weight: 0.6980 chunk 9 optimal weight: 0.7980 chunk 81 optimal weight: 3.9990 chunk 94 optimal weight: 1.9990 chunk 99 optimal weight: 3.9990 overall best weight: 0.4724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 340 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.2542 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 8333 Z= 0.157 Angle : 0.483 8.502 11349 Z= 0.254 Chirality : 0.040 0.134 1323 Planarity : 0.004 0.036 1426 Dihedral : 3.671 19.038 1182 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 2.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 2.20 % Allowed : 21.12 % Favored : 76.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.83 (0.27), residues: 1070 helix: 2.28 (0.29), residues: 366 sheet: 0.82 (0.31), residues: 282 loop : -1.26 (0.29), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 339 HIS 0.003 0.001 HIS E 35 PHE 0.011 0.001 PHE C 241 TYR 0.011 0.001 TYR E 95 ARG 0.007 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 155 time to evaluate : 0.934 Fit side-chains REVERT: C 146 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8083 (mp) REVERT: C 165 THR cc_start: 0.8290 (OUTLIER) cc_final: 0.7993 (p) REVERT: E 51 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7617 (tt) REVERT: E 93 MET cc_start: 0.8103 (ttp) cc_final: 0.7819 (ttt) REVERT: E 185 SER cc_start: 0.8110 (m) cc_final: 0.7807 (p) REVERT: E 211 ASP cc_start: 0.7322 (t0) cc_final: 0.6976 (t0) outliers start: 18 outliers final: 11 residues processed: 163 average time/residue: 1.0495 time to fit residues: 183.0319 Evaluate side-chains 163 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 149 time to evaluate : 0.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 128 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 90 optimal weight: 0.0050 chunk 97 optimal weight: 1.9990 chunk 99 optimal weight: 3.9990 chunk 58 optimal weight: 0.1980 chunk 42 optimal weight: 4.9990 chunk 76 optimal weight: 0.9980 chunk 29 optimal weight: 0.8980 chunk 87 optimal weight: 2.9990 chunk 91 optimal weight: 0.7980 chunk 96 optimal weight: 4.9990 chunk 63 optimal weight: 0.0970 overall best weight: 0.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7576 moved from start: 0.2626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8333 Z= 0.142 Angle : 0.476 8.515 11349 Z= 0.250 Chirality : 0.040 0.133 1323 Planarity : 0.004 0.036 1426 Dihedral : 3.627 18.861 1182 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 3.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 1.95 % Allowed : 21.49 % Favored : 76.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.27), residues: 1070 helix: 2.32 (0.29), residues: 365 sheet: 0.82 (0.31), residues: 282 loop : -1.23 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 339 HIS 0.003 0.001 HIS E 35 PHE 0.012 0.001 PHE C 241 TYR 0.010 0.001 TYR E 95 ARG 0.008 0.000 ARG B 32 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 155 time to evaluate : 0.895 Fit side-chains REVERT: C 146 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.8068 (mp) REVERT: C 165 THR cc_start: 0.8286 (OUTLIER) cc_final: 0.8013 (p) REVERT: E 3 GLN cc_start: 0.7862 (mt0) cc_final: 0.7627 (mt0) REVERT: E 51 ILE cc_start: 0.7867 (OUTLIER) cc_final: 0.7573 (tt) REVERT: E 93 MET cc_start: 0.8097 (ttp) cc_final: 0.7819 (ttt) REVERT: E 185 SER cc_start: 0.8108 (m) cc_final: 0.7812 (p) REVERT: E 211 ASP cc_start: 0.7308 (t0) cc_final: 0.6975 (t0) outliers start: 16 outliers final: 11 residues processed: 162 average time/residue: 1.0242 time to fit residues: 177.8449 Evaluate side-chains 169 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 155 time to evaluate : 0.916 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 146 LEU Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 128 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 102 optimal weight: 0.6980 chunk 62 optimal weight: 1.9990 chunk 48 optimal weight: 0.8980 chunk 71 optimal weight: 0.3980 chunk 107 optimal weight: 0.0040 chunk 99 optimal weight: 0.6980 chunk 85 optimal weight: 0.0970 chunk 8 optimal weight: 0.2980 chunk 66 optimal weight: 0.8980 chunk 52 optimal weight: 3.9990 chunk 68 optimal weight: 0.6980 overall best weight: 0.2990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 340 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.2742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8333 Z= 0.128 Angle : 0.465 8.471 11349 Z= 0.244 Chirality : 0.040 0.133 1323 Planarity : 0.004 0.036 1426 Dihedral : 3.535 18.336 1182 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 3.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 1.59 % Allowed : 22.10 % Favored : 76.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.27), residues: 1070 helix: 2.38 (0.29), residues: 364 sheet: 0.80 (0.31), residues: 283 loop : -1.16 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 190 HIS 0.002 0.001 HIS E 35 PHE 0.011 0.001 PHE C 241 TYR 0.008 0.001 TYR E 95 ARG 0.007 0.000 ARG B 32 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2140 Ramachandran restraints generated. 1070 Oldfield, 0 Emsley, 1070 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 156 time to evaluate : 0.834 Fit side-chains REVERT: C 165 THR cc_start: 0.8282 (OUTLIER) cc_final: 0.7999 (p) REVERT: E 3 GLN cc_start: 0.7845 (mt0) cc_final: 0.7630 (mt0) REVERT: E 51 ILE cc_start: 0.7809 (OUTLIER) cc_final: 0.7351 (tp) REVERT: E 93 MET cc_start: 0.8091 (ttp) cc_final: 0.7825 (ttt) REVERT: E 185 SER cc_start: 0.8115 (m) cc_final: 0.7819 (p) REVERT: E 211 ASP cc_start: 0.7291 (t0) cc_final: 0.6981 (t0) outliers start: 13 outliers final: 11 residues processed: 161 average time/residue: 1.0545 time to fit residues: 181.4523 Evaluate side-chains 166 residues out of total 937 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 153 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 SER Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 GLN Chi-restraints excluded: chain B residue 116 ASN Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain R residue 234 LEU Chi-restraints excluded: chain R residue 277 ILE Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 128 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 2.9990 chunk 26 optimal weight: 0.5980 chunk 79 optimal weight: 0.9980 chunk 12 optimal weight: 0.4980 chunk 23 optimal weight: 0.8980 chunk 85 optimal weight: 0.2980 chunk 35 optimal weight: 1.9990 chunk 88 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 15 optimal weight: 0.0980 chunk 75 optimal weight: 3.9990 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.110463 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.097065 restraints weight = 12256.395| |-----------------------------------------------------------------------------| r_work (start): 0.3238 rms_B_bonded: 1.84 r_work: 0.3136 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.3003 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.3003 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.2686 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 8333 Z= 0.157 Angle : 0.484 8.127 11349 Z= 0.255 Chirality : 0.040 0.135 1323 Planarity : 0.004 0.036 1426 Dihedral : 3.613 18.189 1182 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 3.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 1.71 % Allowed : 22.22 % Favored : 76.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.27), residues: 1070 helix: 2.36 (0.29), residues: 365 sheet: 0.83 (0.31), residues: 282 loop : -1.14 (0.29), residues: 423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 339 HIS 0.003 0.001 HIS E 35 PHE 0.011 0.001 PHE R 280 TYR 0.011 0.001 TYR E 95 ARG 0.007 0.000 ARG B 32 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3573.26 seconds wall clock time: 64 minutes 2.31 seconds (3842.31 seconds total)