Starting phenix.real_space_refine on Sun Jan 26 05:02:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.cif Found real_map, /net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.84 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.map" model { file = "/net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8rml_19363/01_2025/8rml_19363.cif" } resolution = 3.84 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= 0.030 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 128 5.16 5 C 15752 2.51 5 N 4272 2.21 5 O 4302 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 24454 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 2053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2053 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 11, 'TRANS': 251} Chain breaks: 1 Chain: "L" Number of atoms: 733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 733 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 1, 'TRANS': 92} Chain breaks: 4 Chain: "B" Number of atoms: 2053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2053 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 11, 'TRANS': 251} Chain breaks: 1 Chain: "C" Number of atoms: 2243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2243 Classifications: {'peptide': 288} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 14, 'TRANS': 273} Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 64 Unresolved non-hydrogen dihedrals: 40 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 1, 'ASN:plan1': 3, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 43 Chain: "D" Number of atoms: 2159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 269, 2159 Classifications: {'peptide': 269} Link IDs: {'PTRANS': 14, 'TRANS': 254} Chain: "E" Number of atoms: 2182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2182 Classifications: {'peptide': 272} Link IDs: {'PTRANS': 14, 'TRANS': 257} Chain: "F" Number of atoms: 2167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2167 Classifications: {'peptide': 270} Link IDs: {'PTRANS': 14, 'TRANS': 255} Chain: "G" Number of atoms: 2159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 269, 2159 Classifications: {'peptide': 269} Link IDs: {'PTRANS': 14, 'TRANS': 254} Chain: "H" Number of atoms: 2150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 268, 2150 Classifications: {'peptide': 268} Link IDs: {'PTRANS': 14, 'TRANS': 253} Chain: "I" Number of atoms: 2150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 268, 2150 Classifications: {'peptide': 268} Link IDs: {'PTRANS': 14, 'TRANS': 253} Chain: "J" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1801 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 11, 'TRANS': 218} Chain breaks: 3 Unresolved non-hydrogen bonds: 66 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 4, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 45 Chain: "K" Number of atoms: 1871 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1871 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 8, 'TRANS': 231} Chain breaks: 1 Chain: "M" Number of atoms: 733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 733 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 1, 'TRANS': 92} Chain breaks: 4 Time building chain proxies: 14.28, per 1000 atoms: 0.58 Number of scatterers: 24454 At special positions: 0 Unit cell: (134.106, 151.032, 157.542, 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 128 16.00 O 4302 8.00 N 4272 7.00 C 15752 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=21, symmetry=0 Simple disulfide: pdb=" SG CYS A 41 " - pdb=" SG CYS A 131 " distance=2.03 Simple disulfide: pdb=" SG CYS A 43 " - pdb=" SG CYS A 162 " distance=2.03 Simple disulfide: pdb=" SG CYS B 41 " - pdb=" SG CYS B 131 " distance=2.03 Simple disulfide: pdb=" SG CYS B 43 " - pdb=" SG CYS B 162 " distance=2.03 Simple disulfide: pdb=" SG CYS C 46 " - pdb=" SG CYS C 130 " distance=2.03 Simple disulfide: pdb=" SG CYS C 48 " - pdb=" SG CYS C 162 " distance=2.03 Simple disulfide: pdb=" SG CYS D 46 " - pdb=" SG CYS D 130 " distance=2.03 Simple disulfide: pdb=" SG CYS D 48 " - pdb=" SG CYS D 162 " distance=2.03 Simple disulfide: pdb=" SG CYS E 46 " - pdb=" SG CYS E 130 " distance=2.03 Simple disulfide: pdb=" SG CYS E 48 " - pdb=" SG CYS E 162 " distance=2.03 Simple disulfide: pdb=" SG CYS F 46 " - pdb=" SG CYS F 130 " distance=2.03 Simple disulfide: pdb=" SG CYS F 48 " - pdb=" SG CYS F 162 " distance=2.03 Simple disulfide: pdb=" SG CYS G 46 " - pdb=" SG CYS G 130 " distance=2.02 Simple disulfide: pdb=" SG CYS G 48 " - pdb=" SG CYS G 162 " distance=2.03 Simple disulfide: pdb=" SG CYS H 46 " - pdb=" SG CYS H 130 " distance=2.03 Simple disulfide: pdb=" SG CYS H 48 " - pdb=" SG CYS H 162 " distance=2.03 Simple disulfide: pdb=" SG CYS I 46 " - pdb=" SG CYS I 130 " distance=2.03 Simple disulfide: pdb=" SG CYS I 48 " - pdb=" SG CYS I 162 " distance=2.03 Simple disulfide: pdb=" SG CYS J 48 " - pdb=" SG CYS J 162 " distance=2.03 Simple disulfide: pdb=" SG CYS K 41 " - pdb=" SG CYS K 131 " distance=2.03 Simple disulfide: pdb=" SG CYS K 43 " - pdb=" SG CYS K 162 " distance=2.03 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: 6.61 Conformation dependent library (CDL) restraints added in 3.2 seconds 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5868 Finding SS restraints... Secondary structure from input PDB file: 142 helices and 8 sheets defined 73.2% alpha, 3.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.21 Creating SS restraints... Processing helix chain 'A' and resid 5 through 15 Processing helix chain 'A' and resid 15 through 38 Processing helix chain 'A' and resid 48 through 70 Proline residue: A 59 - end of helix Processing helix chain 'A' and resid 72 through 82 removed outlier: 3.694A pdb=" N THR A 76 " --> pdb=" O SER A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 126 removed outlier: 3.848A pdb=" N ARG A 110 " --> pdb=" O SER A 106 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ALA A 114 " --> pdb=" O ARG A 110 " (cutoff:3.500A) Proline residue: A 115 - end of helix Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 134 through 137 Processing helix chain 'A' and resid 151 through 160 Processing helix chain 'A' and resid 169 through 208 removed outlier: 4.263A pdb=" N VAL A 173 " --> pdb=" O ASP A 169 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 252 removed outlier: 3.806A pdb=" N CYS A 219 " --> pdb=" O SER A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 275 removed outlier: 4.069A pdb=" N ASP A 274 " --> pdb=" O GLN A 270 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE A 275 " --> pdb=" O ASP A 271 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 270 through 275' Processing helix chain 'L' and resid 87 through 91 Processing helix chain 'B' and resid 6 through 15 Processing helix chain 'B' and resid 15 through 38 Processing helix chain 'B' and resid 48 through 70 Proline residue: B 59 - end of helix Processing helix chain 'B' and resid 72 through 82 removed outlier: 3.694A pdb=" N THR B 76 " --> pdb=" O SER B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 126 removed outlier: 3.848A pdb=" N ARG B 110 " --> pdb=" O SER B 106 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ALA B 114 " --> pdb=" O ARG B 110 " (cutoff:3.500A) Proline residue: B 115 - end of helix Processing helix chain 'B' and resid 126 through 133 Processing helix chain 'B' and resid 134 through 137 Processing helix chain 'B' and resid 151 through 160 Processing helix chain 'B' and resid 169 through 208 removed outlier: 4.263A pdb=" N VAL B 173 " --> pdb=" O ASP B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 214 through 252 removed outlier: 3.806A pdb=" N CYS B 219 " --> pdb=" O SER B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 275 removed outlier: 4.068A pdb=" N ASP B 274 " --> pdb=" O GLN B 270 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE B 275 " --> pdb=" O ASP B 271 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 270 through 275' Processing helix chain 'C' and resid 20 through 43 removed outlier: 3.579A pdb=" N VAL C 28 " --> pdb=" O PHE C 24 " (cutoff:3.500A) Processing helix chain 'C' and resid 52 through 76 removed outlier: 3.554A pdb=" N ILE C 61 " --> pdb=" O GLY C 57 " (cutoff:3.500A) Proline residue: C 64 - end of helix removed outlier: 3.534A pdb=" N ASN C 76 " --> pdb=" O GLY C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 90 removed outlier: 4.226A pdb=" N TRP C 80 " --> pdb=" O ASN C 76 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN C 81 " --> pdb=" O ASN C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 95 through 110 removed outlier: 3.582A pdb=" N GLY C 108 " --> pdb=" O SER C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 125 removed outlier: 3.847A pdb=" N VAL C 115 " --> pdb=" O ALA C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 132 removed outlier: 3.997A pdb=" N CYS C 130 " --> pdb=" O GLU C 126 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ALA C 131 " --> pdb=" O ALA C 127 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU C 132 " --> pdb=" O TYR C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 137 through 141 removed outlier: 3.503A pdb=" N LEU C 141 " --> pdb=" O PRO C 138 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 159 removed outlier: 3.581A pdb=" N ARG C 159 " --> pdb=" O GLU C 155 " (cutoff:3.500A) Processing helix chain 'C' and resid 160 through 163 Processing helix chain 'C' and resid 166 through 168 No H-bonds generated for 'chain 'C' and resid 166 through 168' Processing helix chain 'C' and resid 169 through 210 removed outlier: 3.929A pdb=" N GLU C 175 " --> pdb=" O ASP C 171 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG C 181 " --> pdb=" O SER C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 213 through 252 Processing helix chain 'C' and resid 257 through 267 removed outlier: 3.531A pdb=" N GLU C 262 " --> pdb=" O LYS C 258 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 281 Processing helix chain 'C' and resid 297 through 306 Processing helix chain 'D' and resid 38 through 42 Processing helix chain 'D' and resid 52 through 76 Proline residue: D 64 - end of helix removed outlier: 3.529A pdb=" N ASN D 76 " --> pdb=" O GLY D 72 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 90 removed outlier: 3.501A pdb=" N CYS D 86 " --> pdb=" O LEU D 82 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS D 88 " --> pdb=" O ALA D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 111 removed outlier: 4.073A pdb=" N THR D 99 " --> pdb=" O SER D 95 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N LEU D 101 " --> pdb=" O ALA D 97 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N LEU D 102 " --> pdb=" O PRO D 98 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 125 removed outlier: 3.858A pdb=" N ILE D 120 " --> pdb=" O THR D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 133 removed outlier: 3.526A pdb=" N CYS D 130 " --> pdb=" O GLU D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 134 through 136 No H-bonds generated for 'chain 'D' and resid 134 through 136' Processing helix chain 'D' and resid 152 through 159 Processing helix chain 'D' and resid 160 through 163 Processing helix chain 'D' and resid 166 through 168 No H-bonds generated for 'chain 'D' and resid 166 through 168' Processing helix chain 'D' and resid 169 through 210 removed outlier: 3.533A pdb=" N LYS D 206 " --> pdb=" O THR D 202 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N HIS D 207 " --> pdb=" O LYS D 203 " (cutoff:3.500A) Processing helix chain 'D' and resid 213 through 252 removed outlier: 3.545A pdb=" N GLU D 236 " --> pdb=" O GLN D 232 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL D 237 " --> pdb=" O ARG D 233 " (cutoff:3.500A) Processing helix chain 'D' and resid 259 through 267 Processing helix chain 'D' and resid 274 through 281 removed outlier: 3.756A pdb=" N ILE D 281 " --> pdb=" O GLN D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 297 through 304 Processing helix chain 'E' and resid 36 through 43 Processing helix chain 'E' and resid 52 through 76 Proline residue: E 64 - end of helix Processing helix chain 'E' and resid 77 through 89 removed outlier: 3.871A pdb=" N ASN E 81 " --> pdb=" O ASN E 77 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG E 89 " --> pdb=" O GLU E 85 " (cutoff:3.500A) Processing helix chain 'E' and resid 95 through 109 removed outlier: 3.703A pdb=" N THR E 99 " --> pdb=" O SER E 95 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU E 102 " --> pdb=" O PRO E 98 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N SER E 105 " --> pdb=" O LEU E 101 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 125 removed outlier: 3.658A pdb=" N ILE E 120 " --> pdb=" O THR E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 125 through 132 Processing helix chain 'E' and resid 137 through 141 Processing helix chain 'E' and resid 152 through 159 Processing helix chain 'E' and resid 166 through 168 No H-bonds generated for 'chain 'E' and resid 166 through 168' Processing helix chain 'E' and resid 169 through 210 removed outlier: 3.767A pdb=" N ARG E 181 " --> pdb=" O SER E 177 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE E 200 " --> pdb=" O ALA E 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 213 through 252 removed outlier: 3.595A pdb=" N ALA E 225 " --> pdb=" O ALA E 221 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASN E 226 " --> pdb=" O GLN E 222 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL E 237 " --> pdb=" O ARG E 233 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU E 242 " --> pdb=" O HIS E 238 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG E 249 " --> pdb=" O ASN E 245 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHE E 250 " --> pdb=" O ASN E 246 " (cutoff:3.500A) Processing helix chain 'E' and resid 257 through 267 removed outlier: 4.189A pdb=" N GLU E 262 " --> pdb=" O LYS E 258 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU E 263 " --> pdb=" O ASP E 259 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA E 265 " --> pdb=" O GLU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 280 Processing helix chain 'E' and resid 297 through 304 Processing helix chain 'F' and resid 38 through 42 removed outlier: 3.583A pdb=" N VAL F 42 " --> pdb=" O LEU F 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 38 through 42' Processing helix chain 'F' and resid 52 through 60 Processing helix chain 'F' and resid 61 through 76 Processing helix chain 'F' and resid 79 through 90 removed outlier: 3.502A pdb=" N CYS F 86 " --> pdb=" O LEU F 82 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG F 89 " --> pdb=" O GLU F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 95 through 125 removed outlier: 4.255A pdb=" N THR F 99 " --> pdb=" O SER F 95 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU F 101 " --> pdb=" O ALA F 97 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU F 102 " --> pdb=" O PRO F 98 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER F 105 " --> pdb=" O LEU F 101 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA F 110 " --> pdb=" O ILE F 106 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N VAL F 112 " --> pdb=" O GLY F 108 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N ALA F 113 " --> pdb=" O ARG F 109 " (cutoff:3.500A) Proline residue: F 114 - end of helix removed outlier: 3.916A pdb=" N ILE F 120 " --> pdb=" O THR F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 133 Processing helix chain 'F' and resid 152 through 159 Processing helix chain 'F' and resid 160 through 163 Processing helix chain 'F' and resid 166 through 168 No H-bonds generated for 'chain 'F' and resid 166 through 168' Processing helix chain 'F' and resid 169 through 209 removed outlier: 3.810A pdb=" N ARG F 178 " --> pdb=" O GLU F 174 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N PHE F 200 " --> pdb=" O ALA F 196 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N HIS F 207 " --> pdb=" O LYS F 203 " (cutoff:3.500A) Processing helix chain 'F' and resid 213 through 252 removed outlier: 3.582A pdb=" N TYR F 219 " --> pdb=" O ARG F 215 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA F 225 " --> pdb=" O ALA F 221 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASN F 226 " --> pdb=" O GLN F 222 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG F 248 " --> pdb=" O ALA F 244 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG F 249 " --> pdb=" O ASN F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 257 through 267 removed outlier: 3.926A pdb=" N GLU F 262 " --> pdb=" O LYS F 258 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU F 263 " --> pdb=" O ASP F 259 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE F 264 " --> pdb=" O ASP F 260 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 280 Processing helix chain 'F' and resid 297 through 304 Processing helix chain 'G' and resid 38 through 42 Processing helix chain 'G' and resid 52 through 76 removed outlier: 4.079A pdb=" N VAL G 63 " --> pdb=" O ALA G 59 " (cutoff:3.500A) Proline residue: G 64 - end of helix Processing helix chain 'G' and resid 79 through 90 removed outlier: 3.562A pdb=" N HIS G 88 " --> pdb=" O ALA G 84 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG G 89 " --> pdb=" O GLU G 85 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ARG G 90 " --> pdb=" O CYS G 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 95 through 111 removed outlier: 3.931A pdb=" N THR G 99 " --> pdb=" O SER G 95 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU G 101 " --> pdb=" O ALA G 97 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N LEU G 102 " --> pdb=" O PRO G 98 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N SER G 105 " --> pdb=" O LEU G 101 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU G 107 " --> pdb=" O LEU G 103 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 125 removed outlier: 3.950A pdb=" N ILE G 120 " --> pdb=" O THR G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 132 Processing helix chain 'G' and resid 133 through 136 removed outlier: 3.695A pdb=" N VAL G 136 " --> pdb=" O SER G 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 133 through 136' Processing helix chain 'G' and resid 152 through 159 removed outlier: 3.834A pdb=" N ILE G 156 " --> pdb=" O HIS G 152 " (cutoff:3.500A) Processing helix chain 'G' and resid 166 through 168 No H-bonds generated for 'chain 'G' and resid 166 through 168' Processing helix chain 'G' and resid 169 through 210 Processing helix chain 'G' and resid 213 through 252 removed outlier: 4.023A pdb=" N ALA G 225 " --> pdb=" O ALA G 221 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ASN G 226 " --> pdb=" O GLN G 222 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLN G 229 " --> pdb=" O ALA G 225 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL G 237 " --> pdb=" O ARG G 233 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU G 242 " --> pdb=" O HIS G 238 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN G 246 " --> pdb=" O LEU G 242 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ARG G 249 " --> pdb=" O ASN G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 257 through 267 removed outlier: 4.030A pdb=" N GLU G 262 " --> pdb=" O LYS G 258 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 280 Processing helix chain 'G' and resid 297 through 304 Processing helix chain 'H' and resid 52 through 76 Proline residue: H 64 - end of helix Processing helix chain 'H' and resid 79 through 89 removed outlier: 3.527A pdb=" N GLN H 87 " --> pdb=" O VAL H 83 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ARG H 89 " --> pdb=" O GLU H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 111 removed outlier: 4.075A pdb=" N THR H 99 " --> pdb=" O SER H 95 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU H 101 " --> pdb=" O ALA H 97 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU H 102 " --> pdb=" O PRO H 98 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER H 105 " --> pdb=" O LEU H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 125 removed outlier: 3.592A pdb=" N ILE H 120 " --> pdb=" O THR H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 125 through 133 Processing helix chain 'H' and resid 134 through 136 No H-bonds generated for 'chain 'H' and resid 134 through 136' Processing helix chain 'H' and resid 152 through 159 Processing helix chain 'H' and resid 166 through 168 No H-bonds generated for 'chain 'H' and resid 166 through 168' Processing helix chain 'H' and resid 169 through 210 removed outlier: 3.779A pdb=" N ARG H 181 " --> pdb=" O SER H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 213 through 252 removed outlier: 3.552A pdb=" N VAL H 237 " --> pdb=" O ARG H 233 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU H 242 " --> pdb=" O HIS H 238 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ARG H 249 " --> pdb=" O ASN H 245 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N PHE H 250 " --> pdb=" O ASN H 246 " (cutoff:3.500A) Processing helix chain 'H' and resid 257 through 267 removed outlier: 4.258A pdb=" N GLU H 262 " --> pdb=" O LYS H 258 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU H 263 " --> pdb=" O ASP H 259 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE H 264 " --> pdb=" O ASP H 260 " (cutoff:3.500A) Processing helix chain 'H' and resid 274 through 280 Processing helix chain 'H' and resid 297 through 304 Processing helix chain 'I' and resid 52 through 76 Proline residue: I 64 - end of helix removed outlier: 3.689A pdb=" N ILE I 73 " --> pdb=" O PHE I 69 " (cutoff:3.500A) Processing helix chain 'I' and resid 77 through 90 removed outlier: 3.840A pdb=" N ASN I 81 " --> pdb=" O ASN I 77 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N CYS I 86 " --> pdb=" O LEU I 82 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLN I 87 " --> pdb=" O VAL I 83 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG I 89 " --> pdb=" O GLU I 85 " (cutoff:3.500A) Processing helix chain 'I' and resid 95 through 111 removed outlier: 3.582A pdb=" N THR I 99 " --> pdb=" O SER I 95 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU I 101 " --> pdb=" O ALA I 97 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEU I 102 " --> pdb=" O PRO I 98 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU I 103 " --> pdb=" O THR I 99 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER I 104 " --> pdb=" O PHE I 100 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N SER I 105 " --> pdb=" O LEU I 101 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE I 106 " --> pdb=" O LEU I 102 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU I 107 " --> pdb=" O LEU I 103 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY I 108 " --> pdb=" O SER I 104 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA I 110 " --> pdb=" O ILE I 106 " (cutoff:3.500A) Processing helix chain 'I' and resid 111 through 125 removed outlier: 3.645A pdb=" N VAL I 119 " --> pdb=" O VAL I 115 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ILE I 120 " --> pdb=" O THR I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 125 through 132 Processing helix chain 'I' and resid 137 through 141 Processing helix chain 'I' and resid 152 through 159 removed outlier: 3.543A pdb=" N ILE I 156 " --> pdb=" O HIS I 152 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 168 No H-bonds generated for 'chain 'I' and resid 166 through 168' Processing helix chain 'I' and resid 169 through 210 removed outlier: 3.522A pdb=" N VAL I 176 " --> pdb=" O PHE I 172 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE I 192 " --> pdb=" O GLY I 188 " (cutoff:3.500A) Processing helix chain 'I' and resid 213 through 252 removed outlier: 4.467A pdb=" N GLN I 229 " --> pdb=" O ALA I 225 " (cutoff:3.500A) Processing helix chain 'I' and resid 257 through 267 removed outlier: 3.933A pdb=" N GLU I 262 " --> pdb=" O LYS I 258 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU I 263 " --> pdb=" O ASP I 259 " (cutoff:3.500A) Processing helix chain 'I' and resid 274 through 280 Processing helix chain 'I' and resid 297 through 304 Processing helix chain 'J' and resid 52 through 76 removed outlier: 3.647A pdb=" N TYR J 56 " --> pdb=" O ARG J 52 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE J 61 " --> pdb=" O GLY J 57 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL J 63 " --> pdb=" O ALA J 59 " (cutoff:3.500A) Proline residue: J 64 - end of helix removed outlier: 3.671A pdb=" N LEU J 68 " --> pdb=" O PRO J 64 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 89 Processing helix chain 'J' and resid 99 through 110 removed outlier: 3.542A pdb=" N ARG J 109 " --> pdb=" O SER J 105 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA J 110 " --> pdb=" O ILE J 106 " (cutoff:3.500A) Processing helix chain 'J' and resid 111 through 125 Processing helix chain 'J' and resid 125 through 135 removed outlier: 3.502A pdb=" N VAL J 129 " --> pdb=" O GLY J 125 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N CYS J 130 " --> pdb=" O GLU J 126 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ALA J 131 " --> pdb=" O ALA J 127 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU J 132 " --> pdb=" O TYR J 128 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER J 133 " --> pdb=" O VAL J 129 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 160 Processing helix chain 'J' and resid 170 through 210 removed outlier: 3.667A pdb=" N VAL J 176 " --> pdb=" O PHE J 172 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU J 190 " --> pdb=" O LEU J 186 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU J 191 " --> pdb=" O PHE J 187 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE J 192 " --> pdb=" O GLY J 188 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LYS J 203 " --> pdb=" O VAL J 199 " (cutoff:3.500A) Processing helix chain 'J' and resid 213 through 251 removed outlier: 3.965A pdb=" N GLN J 229 " --> pdb=" O ALA J 225 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ASN J 245 " --> pdb=" O VAL J 241 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN J 246 " --> pdb=" O LEU J 242 " (cutoff:3.500A) Processing helix chain 'J' and resid 260 through 267 removed outlier: 3.878A pdb=" N ILE J 264 " --> pdb=" O ASP J 260 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA J 265 " --> pdb=" O GLU J 261 " (cutoff:3.500A) Processing helix chain 'J' and resid 274 through 281 removed outlier: 3.584A pdb=" N TRP J 278 " --> pdb=" O PRO J 274 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ILE J 281 " --> pdb=" O GLN J 277 " (cutoff:3.500A) Processing helix chain 'J' and resid 297 through 303 removed outlier: 3.581A pdb=" N TRP J 302 " --> pdb=" O ARG J 298 " (cutoff:3.500A) Processing helix chain 'K' and resid 6 through 15 removed outlier: 3.802A pdb=" N ASN K 15 " --> pdb=" O SER K 11 " (cutoff:3.500A) Processing helix chain 'K' and resid 15 through 35 removed outlier: 4.058A pdb=" N ILE K 19 " --> pdb=" O ASN K 15 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU K 26 " --> pdb=" O LEU K 22 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU K 33 " --> pdb=" O GLY K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 48 through 70 removed outlier: 3.516A pdb=" N PHE K 55 " --> pdb=" O TYR K 51 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL K 57 " --> pdb=" O SER K 53 " (cutoff:3.500A) Proline residue: K 59 - end of helix removed outlier: 4.239A pdb=" N LEU K 63 " --> pdb=" O PRO K 59 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU K 64 " --> pdb=" O ALA K 60 " (cutoff:3.500A) Processing helix chain 'K' and resid 72 through 82 removed outlier: 3.815A pdb=" N THR K 76 " --> pdb=" O SER K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 95 through 112 Processing helix chain 'K' and resid 112 through 126 removed outlier: 3.715A pdb=" N LEU K 116 " --> pdb=" O VAL K 112 " (cutoff:3.500A) Processing helix chain 'K' and resid 126 through 131 removed outlier: 3.599A pdb=" N GLU K 130 " --> pdb=" O GLY K 126 " (cutoff:3.500A) Processing helix chain 'K' and resid 151 through 158 Processing helix chain 'K' and resid 170 through 210 removed outlier: 3.794A pdb=" N TRP K 190 " --> pdb=" O GLN K 186 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE K 191 " --> pdb=" O MET K 187 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU K 192 " --> pdb=" O LEU K 188 " (cutoff:3.500A) Processing helix chain 'K' and resid 214 through 252 removed outlier: 3.624A pdb=" N TYR K 220 " --> pdb=" O LEU K 216 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG K 229 " --> pdb=" O LEU K 225 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N GLU K 230 " --> pdb=" O GLN K 226 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE K 232 " --> pdb=" O GLU K 228 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET K 244 " --> pdb=" O SER K 240 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N HIS K 246 " --> pdb=" O LEU K 242 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'L' and resid 4 through 7 removed outlier: 3.724A pdb=" N VAL L 5 " --> pdb=" O ALA L 23 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA L 23 " --> pdb=" O VAL L 5 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'L' and resid 11 through 13 removed outlier: 6.883A pdb=" N VAL L 12 " --> pdb=" O SER L 114 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N MET L 34 " --> pdb=" O ALA L 50 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ALA L 50 " --> pdb=" O MET L 34 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N TRP L 36 " --> pdb=" O VAL L 48 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA L 50 " --> pdb=" O HIS L 59 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 288 through 290 removed outlier: 4.218A pdb=" N ARG D 288 " --> pdb=" O LEU D 295 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 289 through 290 Processing sheet with id=AA5, first strand: chain 'H' and resid 289 through 290 Processing sheet with id=AA6, first strand: chain 'I' and resid 289 through 290 Processing sheet with id=AA7, first strand: chain 'M' and resid 4 through 7 removed outlier: 3.650A pdb=" N VAL M 5 " --> pdb=" O ALA M 23 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR M 78 " --> pdb=" O ASP M 73 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'M' and resid 11 through 13 removed outlier: 3.734A pdb=" N VAL M 93 " --> pdb=" O GLN M 39 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N TRP M 36 " --> pdb=" O VAL M 48 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL M 48 " --> pdb=" O TRP M 36 " (cutoff:3.500A) 1553 hydrogen bonds defined for protein. 4584 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: 7.70 Time building geometry restraints manager: 7.37 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 6763 1.33 - 1.45: 4653 1.45 - 1.57: 13512 1.57 - 1.70: 0 1.70 - 1.82: 148 Bond restraints: 25076 Sorted by residual: bond pdb=" N ASP A 169 " pdb=" CA ASP A 169 " ideal model delta sigma weight residual 1.457 1.493 -0.035 1.29e-02 6.01e+03 7.48e+00 bond pdb=" N ASP B 169 " pdb=" CA ASP B 169 " ideal model delta sigma weight residual 1.457 1.493 -0.035 1.29e-02 6.01e+03 7.42e+00 bond pdb=" N TYR I 285 " pdb=" CA TYR I 285 " ideal model delta sigma weight residual 1.458 1.488 -0.031 1.16e-02 7.43e+03 7.14e+00 bond pdb=" N LYS L 76 " pdb=" CA LYS L 76 " ideal model delta sigma weight residual 1.456 1.489 -0.033 1.26e-02 6.30e+03 6.97e+00 bond pdb=" N ARG E 144 " pdb=" CA ARG E 144 " ideal model delta sigma weight residual 1.455 1.487 -0.033 1.25e-02 6.40e+03 6.87e+00 ... (remaining 25071 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.12: 33679 2.12 - 4.25: 325 4.25 - 6.37: 92 6.37 - 8.49: 13 8.49 - 10.62: 6 Bond angle restraints: 34115 Sorted by residual: angle pdb=" CB LYS G 258 " pdb=" CG LYS G 258 " pdb=" CD LYS G 258 " ideal model delta sigma weight residual 111.30 121.92 -10.62 2.30e+00 1.89e-01 2.13e+01 angle pdb=" N ARG E 181 " pdb=" CA ARG E 181 " pdb=" C ARG E 181 " ideal model delta sigma weight residual 111.07 107.07 4.00 1.07e+00 8.73e-01 1.40e+01 angle pdb=" N GLY F 305 " pdb=" CA GLY F 305 " pdb=" C GLY F 305 " ideal model delta sigma weight residual 115.27 110.26 5.01 1.41e+00 5.03e-01 1.26e+01 angle pdb=" C TYR E 285 " pdb=" CA TYR E 285 " pdb=" CB TYR E 285 " ideal model delta sigma weight residual 109.70 103.61 6.09 1.81e+00 3.05e-01 1.13e+01 angle pdb=" CB MET K 74 " pdb=" CG MET K 74 " pdb=" SD MET K 74 " ideal model delta sigma weight residual 112.70 122.59 -9.89 3.00e+00 1.11e-01 1.09e+01 ... (remaining 34110 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.73: 13115 17.73 - 35.47: 1367 35.47 - 53.20: 310 53.20 - 70.94: 34 70.94 - 88.67: 11 Dihedral angle restraints: 14837 sinusoidal: 5782 harmonic: 9055 Sorted by residual: dihedral pdb=" CB CYS C 46 " pdb=" SG CYS C 46 " pdb=" SG CYS C 130 " pdb=" CB CYS C 130 " ideal model delta sinusoidal sigma weight residual -86.00 -167.67 81.67 1 1.00e+01 1.00e-02 8.21e+01 dihedral pdb=" CA MET K 144 " pdb=" C MET K 144 " pdb=" N PHE K 145 " pdb=" CA PHE K 145 " ideal model delta harmonic sigma weight residual 180.00 160.19 19.81 0 5.00e+00 4.00e-02 1.57e+01 dihedral pdb=" CB CYS C 48 " pdb=" SG CYS C 48 " pdb=" SG CYS C 162 " pdb=" CB CYS C 162 " ideal model delta sinusoidal sigma weight residual 93.00 126.20 -33.20 1 1.00e+01 1.00e-02 1.57e+01 ... (remaining 14834 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 2991 0.044 - 0.088: 695 0.088 - 0.132: 121 0.132 - 0.176: 9 0.176 - 0.220: 2 Chirality restraints: 3818 Sorted by residual: chirality pdb=" CA TYR E 285 " pdb=" N TYR E 285 " pdb=" C TYR E 285 " pdb=" CB TYR E 285 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CA TYR I 285 " pdb=" N TYR I 285 " pdb=" C TYR I 285 " pdb=" CB TYR I 285 " both_signs ideal model delta sigma weight residual False 2.51 2.70 -0.19 2.00e-01 2.50e+01 9.26e-01 chirality pdb=" CA ARG E 181 " pdb=" N ARG E 181 " pdb=" C ARG E 181 " pdb=" CB ARG E 181 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.29e-01 ... (remaining 3815 not shown) Planarity restraints: 4341 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR E 182 " -0.012 2.00e-02 2.50e+03 1.40e-02 3.93e+00 pdb=" CG TYR E 182 " 0.034 2.00e-02 2.50e+03 pdb=" CD1 TYR E 182 " -0.009 2.00e-02 2.50e+03 pdb=" CD2 TYR E 182 " -0.013 2.00e-02 2.50e+03 pdb=" CE1 TYR E 182 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR E 182 " 0.003 2.00e-02 2.50e+03 pdb=" CZ TYR E 182 " -0.002 2.00e-02 2.50e+03 pdb=" OH TYR E 182 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN F 304 " -0.010 2.00e-02 2.50e+03 1.95e-02 3.78e+00 pdb=" C GLN F 304 " 0.034 2.00e-02 2.50e+03 pdb=" O GLN F 304 " -0.013 2.00e-02 2.50e+03 pdb=" N GLY F 305 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU B 172 " 0.009 2.00e-02 2.50e+03 1.90e-02 3.59e+00 pdb=" C LEU B 172 " -0.033 2.00e-02 2.50e+03 pdb=" O LEU B 172 " 0.012 2.00e-02 2.50e+03 pdb=" N VAL B 173 " 0.011 2.00e-02 2.50e+03 ... (remaining 4338 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2614 2.74 - 3.28: 26238 3.28 - 3.82: 41273 3.82 - 4.36: 45766 4.36 - 4.90: 77051 Nonbonded interactions: 192942 Sorted by model distance: nonbonded pdb=" OH TYR D 285 " pdb=" O LEU D 295 " model vdw 2.198 3.040 nonbonded pdb=" CE2 PHE C 100 " pdb=" CG LYS C 206 " model vdw 2.204 3.740 nonbonded pdb=" O ASP B 169 " pdb=" OD1 ASP B 169 " model vdw 2.225 3.040 nonbonded pdb=" O ASP A 169 " pdb=" OD1 ASP A 169 " model vdw 2.225 3.040 nonbonded pdb=" OH TYR C 182 " pdb=" O ARG D 52 " model vdw 2.230 3.040 ... (remaining 192937 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 Found NCS groups: ncs_group { reference = (chain 'A' and resid 5 through 255) selection = (chain 'B' and resid 5 through 255) selection = chain 'K' } ncs_group { reference = (chain 'C' and resid 38 through 305) selection = (chain 'D' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) selection = (chain 'E' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) selection = (chain 'F' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) selection = (chain 'G' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) selection = (chain 'H' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) selection = (chain 'I' and (resid 38 through 143 or (resid 144 through 146 and (name N or na \ me CA or name C or name O or name CB )) or resid 147 through 162 or (resid 163 t \ hrough 165 and (name N or name CA or name C or name O or name CB )) or resid 166 \ or (resid 167 through 168 and (name N or name CA or name C or name O or name CB \ )) or resid 169 through 256 or (resid 257 through 262 and (name N or name CA or \ name C or name O or name CB )) or resid 263 through 305)) } ncs_group { reference = chain 'L' selection = chain 'M' } 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 group one per residue 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: 1.270 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: 0.040 Extract box with map and model: 0.930 Check model and map are aligned: 0.180 Set scattering table: 0.220 Process input model: 52.070 Find NCS groups from input model: 1.190 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 58.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7825 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 : 0.004 0.045 25076 Z= 0.250 Angle : 0.596 10.616 34115 Z= 0.314 Chirality : 0.038 0.220 3818 Planarity : 0.004 0.071 4341 Dihedral : 14.768 88.673 8906 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 12.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 0.46 % Allowed : 20.12 % Favored : 79.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.16), residues: 3034 helix: 1.18 (0.12), residues: 1981 sheet: 0.58 (0.58), residues: 74 loop : -0.79 (0.20), residues: 979 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP J 189 HIS 0.006 0.001 HIS K 141 PHE 0.022 0.001 PHE K 145 TYR 0.034 0.002 TYR E 182 ARG 0.005 0.000 ARG M 45 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 197 time to evaluate : 2.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 144 MET cc_start: 0.8006 (mpp) cc_final: 0.7773 (mpp) REVERT: F 182 TYR cc_start: 0.8812 (OUTLIER) cc_final: 0.7467 (t80) REVERT: H 152 HIS cc_start: 0.7247 (m-70) cc_final: 0.6879 (m90) REVERT: K 144 MET cc_start: 0.4606 (ppp) cc_final: 0.3810 (ppp) REVERT: K 220 TYR cc_start: 0.8072 (t80) cc_final: 0.7630 (t80) outliers start: 12 outliers final: 4 residues processed: 205 average time/residue: 0.3355 time to fit residues: 113.3904 Evaluate side-chains 154 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 149 time to evaluate : 2.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 76 LYS Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain F residue 182 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 255 optimal weight: 8.9990 chunk 229 optimal weight: 9.9990 chunk 127 optimal weight: 0.6980 chunk 78 optimal weight: 2.9990 chunk 154 optimal weight: 5.9990 chunk 122 optimal weight: 0.4980 chunk 237 optimal weight: 1.9990 chunk 91 optimal weight: 0.6980 chunk 144 optimal weight: 0.6980 chunk 176 optimal weight: 3.9990 chunk 275 optimal weight: 0.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 141 HIS L 107 GLN B 44 GLN B 141 HIS C 266 ASN D 246 ASN G 165 ASN ** H 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 81 ASN I 216 GLN ** I 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 110 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4179 r_free = 0.4179 target = 0.128665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.094620 restraints weight = 71939.404| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.094433 restraints weight = 42874.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.094497 restraints weight = 28922.062| |-----------------------------------------------------------------------------| r_work (final): 0.3584 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7812 moved from start: 0.1589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 25076 Z= 0.179 Angle : 0.575 10.808 34115 Z= 0.299 Chirality : 0.038 0.277 3818 Planarity : 0.004 0.055 4341 Dihedral : 4.014 37.186 3401 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 3.24 % Allowed : 18.27 % Favored : 78.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.15), residues: 3034 helix: 1.84 (0.11), residues: 2040 sheet: 0.16 (0.52), residues: 78 loop : -0.88 (0.21), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP K 190 HIS 0.010 0.001 HIS A 218 PHE 0.023 0.001 PHE A 160 TYR 0.027 0.002 TYR A 220 ARG 0.005 0.000 ARG L 35 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 197 time to evaluate : 3.176 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 185 SER cc_start: 0.8882 (t) cc_final: 0.8536 (p) REVERT: A 187 MET cc_start: 0.7329 (mmp) cc_final: 0.7036 (mmm) REVERT: A 245 MET cc_start: 0.8766 (tpt) cc_final: 0.8394 (tmm) REVERT: C 71 ILE cc_start: 0.8469 (OUTLIER) cc_final: 0.8208 (mt) REVERT: C 181 ARG cc_start: 0.8823 (OUTLIER) cc_final: 0.8498 (ttp80) REVERT: C 187 PHE cc_start: 0.8778 (OUTLIER) cc_final: 0.8388 (t80) REVERT: C 264 ILE cc_start: 0.8063 (pt) cc_final: 0.7814 (mt) REVERT: E 37 GLU cc_start: 0.5091 (tt0) cc_final: 0.4855 (tt0) REVERT: F 262 GLU cc_start: 0.7929 (tm-30) cc_final: 0.7667 (tm-30) REVERT: G 291 GLN cc_start: 0.8041 (tm-30) cc_final: 0.7774 (tm-30) REVERT: H 152 HIS cc_start: 0.7747 (m-70) cc_final: 0.7188 (m90) REVERT: H 228 ASP cc_start: 0.7778 (OUTLIER) cc_final: 0.7533 (t0) REVERT: H 229 GLN cc_start: 0.8816 (tp40) cc_final: 0.8521 (tp40) REVERT: I 260 ASP cc_start: 0.8034 (m-30) cc_final: 0.7413 (m-30) REVERT: K 129 TYR cc_start: 0.7546 (t80) cc_final: 0.7325 (t80) REVERT: K 220 TYR cc_start: 0.8289 (t80) cc_final: 0.7947 (t80) REVERT: M 83 MET cc_start: 0.7582 (mmp) cc_final: 0.7342 (mmp) outliers start: 84 outliers final: 33 residues processed: 269 average time/residue: 0.3378 time to fit residues: 150.6086 Evaluate side-chains 195 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 158 time to evaluate : 2.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 246 HIS Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 71 ILE Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 204 CYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 228 ASP Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 258 LYS Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 82 optimal weight: 6.9990 chunk 222 optimal weight: 5.9990 chunk 210 optimal weight: 2.9990 chunk 283 optimal weight: 0.0970 chunk 220 optimal weight: 7.9990 chunk 18 optimal weight: 20.0000 chunk 230 optimal weight: 9.9990 chunk 228 optimal weight: 10.0000 chunk 202 optimal weight: 2.9990 chunk 198 optimal weight: 0.9980 chunk 197 optimal weight: 0.0050 overall best weight: 1.4196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 107 GLN B 44 GLN D 300 HIS E 246 ASN G 226 ASN ** H 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 216 GLN ** I 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4172 r_free = 0.4172 target = 0.128192 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3783 r_free = 0.3783 target = 0.099697 restraints weight = 71766.232| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.097739 restraints weight = 52450.926| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3708 r_free = 0.3708 target = 0.099013 restraints weight = 49147.154| |-----------------------------------------------------------------------------| r_work (final): 0.3680 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7655 moved from start: 0.1964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 25076 Z= 0.193 Angle : 0.563 11.496 34115 Z= 0.285 Chirality : 0.038 0.259 3818 Planarity : 0.003 0.062 4341 Dihedral : 3.846 25.095 3390 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 8.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 3.59 % Allowed : 18.89 % Favored : 77.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.15), residues: 3034 helix: 1.87 (0.11), residues: 2054 sheet: 0.65 (0.50), residues: 88 loop : -0.93 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP K 190 HIS 0.009 0.001 HIS A 141 PHE 0.022 0.001 PHE A 160 TYR 0.022 0.002 TYR A 220 ARG 0.006 0.000 ARG D 173 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 173 time to evaluate : 2.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 TYR cc_start: 0.8116 (OUTLIER) cc_final: 0.7447 (m-80) REVERT: A 185 SER cc_start: 0.8634 (t) cc_final: 0.8324 (p) REVERT: A 219 CYS cc_start: 0.8792 (m) cc_final: 0.8459 (p) REVERT: A 245 MET cc_start: 0.8363 (tpt) cc_final: 0.7793 (tmm) REVERT: B 144 MET cc_start: 0.7592 (mpp) cc_final: 0.7107 (mpp) REVERT: C 22 MET cc_start: 0.8566 (tpp) cc_final: 0.8074 (mmt) REVERT: C 71 ILE cc_start: 0.8470 (pt) cc_final: 0.8230 (mt) REVERT: C 181 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.7245 (ttp80) REVERT: C 187 PHE cc_start: 0.8709 (OUTLIER) cc_final: 0.8303 (t80) REVERT: D 45 HIS cc_start: 0.7502 (OUTLIER) cc_final: 0.6455 (t-90) REVERT: E 37 GLU cc_start: 0.5005 (tt0) cc_final: 0.4766 (tt0) REVERT: F 262 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7753 (tm-30) REVERT: G 291 GLN cc_start: 0.8241 (tm-30) cc_final: 0.8023 (tm-30) REVERT: H 152 HIS cc_start: 0.7393 (m-70) cc_final: 0.6886 (m90) REVERT: H 228 ASP cc_start: 0.7832 (t0) cc_final: 0.7580 (t0) REVERT: I 262 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.7728 (pm20) REVERT: J 200 PHE cc_start: 0.7907 (t80) cc_final: 0.7641 (t80) REVERT: J 256 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8348 (pp) REVERT: K 129 TYR cc_start: 0.7621 (t80) cc_final: 0.7291 (t80) REVERT: K 220 TYR cc_start: 0.8332 (t80) cc_final: 0.8069 (t80) REVERT: M 83 MET cc_start: 0.7452 (OUTLIER) cc_final: 0.7249 (mmp) outliers start: 93 outliers final: 54 residues processed: 256 average time/residue: 0.3251 time to fit residues: 137.9266 Evaluate side-chains 210 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 149 time to evaluate : 2.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 TYR Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 246 HIS Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 172 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 226 ASN Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 216 GLN Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 204 CYS Chi-restraints excluded: chain F residue 281 ILE Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 226 ASN Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 258 LYS Chi-restraints excluded: chain I residue 260 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 217 GLU Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 170 VAL Chi-restraints excluded: chain K residue 192 LEU Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 32 optimal weight: 1.9990 chunk 71 optimal weight: 5.9990 chunk 269 optimal weight: 0.6980 chunk 183 optimal weight: 1.9990 chunk 77 optimal weight: 0.8980 chunk 61 optimal weight: 0.7980 chunk 243 optimal weight: 2.9990 chunk 92 optimal weight: 0.7980 chunk 262 optimal weight: 5.9990 chunk 134 optimal weight: 2.9990 chunk 40 optimal weight: 10.0000 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 141 HIS ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 226 ASN ** H 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 HIS ** I 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 HIS K 246 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4105 r_free = 0.4105 target = 0.126920 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.098733 restraints weight = 67538.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3631 r_free = 0.3631 target = 0.096625 restraints weight = 72967.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.097675 restraints weight = 61817.167| |-----------------------------------------------------------------------------| r_work (final): 0.3607 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7603 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 25076 Z= 0.165 Angle : 0.547 10.936 34115 Z= 0.272 Chirality : 0.037 0.278 3818 Planarity : 0.003 0.052 4341 Dihedral : 3.775 24.529 3390 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 3.47 % Allowed : 19.74 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.70 (0.16), residues: 3034 helix: 2.02 (0.12), residues: 2037 sheet: 0.87 (0.52), residues: 78 loop : -0.92 (0.21), residues: 919 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 190 HIS 0.005 0.001 HIS J 238 PHE 0.021 0.001 PHE A 160 TYR 0.019 0.001 TYR E 56 ARG 0.004 0.000 ARG I 144 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 171 time to evaluate : 2.894 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8391 (mp) REVERT: A 50 TYR cc_start: 0.7622 (OUTLIER) cc_final: 0.7166 (m-10) REVERT: A 185 SER cc_start: 0.8207 (t) cc_final: 0.7993 (p) REVERT: C 71 ILE cc_start: 0.8433 (pt) cc_final: 0.8203 (mt) REVERT: C 126 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7660 (mp0) REVERT: C 187 PHE cc_start: 0.8393 (OUTLIER) cc_final: 0.8009 (t80) REVERT: E 37 GLU cc_start: 0.4467 (tt0) cc_final: 0.4233 (tt0) REVERT: G 217 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7438 (tt0) REVERT: G 291 GLN cc_start: 0.8003 (tm-30) cc_final: 0.7799 (tm-30) REVERT: I 262 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7451 (pm20) REVERT: J 229 GLN cc_start: 0.9005 (pt0) cc_final: 0.8795 (pt0) REVERT: J 256 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8304 (pp) REVERT: K 242 LEU cc_start: 0.8442 (pp) cc_final: 0.7561 (tp) REVERT: M 83 MET cc_start: 0.7078 (OUTLIER) cc_final: 0.6751 (mmp) outliers start: 90 outliers final: 61 residues processed: 250 average time/residue: 0.3264 time to fit residues: 136.4613 Evaluate side-chains 215 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 146 time to evaluate : 2.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 41 CYS Chi-restraints excluded: chain A residue 50 TYR Chi-restraints excluded: chain A residue 130 GLU Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 93 VAL Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 156 ILE Chi-restraints excluded: chain D residue 258 LYS Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 112 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 216 GLN Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 204 CYS Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain G residue 119 VAL Chi-restraints excluded: chain G residue 217 GLU Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 258 LYS Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 68 PHE Chi-restraints excluded: chain K residue 190 TRP Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 204 optimal weight: 6.9990 chunk 62 optimal weight: 0.8980 chunk 215 optimal weight: 0.6980 chunk 153 optimal weight: 0.0670 chunk 123 optimal weight: 0.8980 chunk 299 optimal weight: 7.9990 chunk 122 optimal weight: 1.9990 chunk 134 optimal weight: 3.9990 chunk 135 optimal weight: 0.7980 chunk 81 optimal weight: 6.9990 chunk 270 optimal weight: 0.0870 overall best weight: 0.5096 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 216 GLN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 ASN H 168 ASN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS M 59 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4121 r_free = 0.4121 target = 0.128028 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.100061 restraints weight = 67529.156| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.097463 restraints weight = 64321.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.098525 restraints weight = 59758.153| |-----------------------------------------------------------------------------| r_work (final): 0.3616 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7585 moved from start: 0.2593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 25076 Z= 0.142 Angle : 0.535 10.039 34115 Z= 0.266 Chirality : 0.037 0.228 3818 Planarity : 0.003 0.046 4341 Dihedral : 3.679 22.851 3390 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 7.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 2.93 % Allowed : 20.28 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.81 (0.16), residues: 3034 helix: 2.11 (0.12), residues: 2041 sheet: 0.98 (0.53), residues: 78 loop : -0.94 (0.21), residues: 915 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP K 190 HIS 0.006 0.001 HIS I 88 PHE 0.021 0.001 PHE B 160 TYR 0.021 0.001 TYR A 220 ARG 0.004 0.000 ARG C 181 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 174 time to evaluate : 2.907 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8240 (mp) REVERT: A 50 TYR cc_start: 0.7652 (OUTLIER) cc_final: 0.7197 (m-10) REVERT: B 74 MET cc_start: 0.7873 (tmm) cc_final: 0.7490 (tmm) REVERT: C 181 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.7142 (ttp80) REVERT: C 187 PHE cc_start: 0.8359 (OUTLIER) cc_final: 0.7962 (t80) REVERT: D 45 HIS cc_start: 0.7089 (OUTLIER) cc_final: 0.6103 (t-90) REVERT: G 217 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7301 (tt0) REVERT: G 259 ASP cc_start: 0.7808 (p0) cc_final: 0.6846 (p0) REVERT: I 262 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7377 (pm20) REVERT: J 256 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8254 (pp) REVERT: K 181 HIS cc_start: 0.7544 (m90) cc_final: 0.6799 (m-70) REVERT: K 242 LEU cc_start: 0.8312 (pp) cc_final: 0.7525 (tt) REVERT: M 83 MET cc_start: 0.7185 (OUTLIER) cc_final: 0.6652 (mmp) outliers start: 76 outliers final: 47 residues processed: 241 average time/residue: 0.3291 time to fit residues: 131.5853 Evaluate side-chains 207 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 151 time to evaluate : 2.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 50 TYR Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 216 GLN Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain G residue 217 GLU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 258 LYS Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 214 TYR Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain M residue 59 HIS Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 10 optimal weight: 1.9990 chunk 119 optimal weight: 3.9990 chunk 8 optimal weight: 8.9990 chunk 149 optimal weight: 1.9990 chunk 100 optimal weight: 7.9990 chunk 211 optimal weight: 2.9990 chunk 33 optimal weight: 30.0000 chunk 141 optimal weight: 0.7980 chunk 283 optimal weight: 3.9990 chunk 59 optimal weight: 5.9990 chunk 94 optimal weight: 20.0000 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 224 HIS C 81 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 53 ASN ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.125643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.097788 restraints weight = 66738.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.095753 restraints weight = 78065.802| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.096826 restraints weight = 65348.731| |-----------------------------------------------------------------------------| r_work (final): 0.3587 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7623 moved from start: 0.2628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 25076 Z= 0.251 Angle : 0.582 9.570 34115 Z= 0.295 Chirality : 0.039 0.231 3818 Planarity : 0.003 0.043 4341 Dihedral : 3.772 20.651 3390 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 3.82 % Allowed : 20.39 % Favored : 75.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.77 (0.16), residues: 3034 helix: 2.10 (0.12), residues: 2038 sheet: 0.96 (0.52), residues: 78 loop : -0.97 (0.21), residues: 918 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 190 HIS 0.018 0.001 HIS J 207 PHE 0.022 0.001 PHE K 68 TYR 0.030 0.002 TYR A 220 ARG 0.005 0.000 ARG D 173 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 155 time to evaluate : 2.766 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8260 (mp) REVERT: A 50 TYR cc_start: 0.7695 (OUTLIER) cc_final: 0.7428 (m-10) REVERT: B 63 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8743 (mm) REVERT: B 214 THR cc_start: 0.6831 (OUTLIER) cc_final: 0.6555 (p) REVERT: C 181 ARG cc_start: 0.8596 (OUTLIER) cc_final: 0.7832 (ttp80) REVERT: C 187 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.8161 (t80) REVERT: E 203 LYS cc_start: 0.8716 (OUTLIER) cc_final: 0.8360 (tptp) REVERT: G 217 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.7467 (tt0) REVERT: G 259 ASP cc_start: 0.8270 (p0) cc_final: 0.7340 (p0) REVERT: G 291 GLN cc_start: 0.8142 (tm-30) cc_final: 0.7700 (tm-30) REVERT: I 262 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7502 (pm20) REVERT: J 187 PHE cc_start: 0.7540 (m-80) cc_final: 0.6818 (m-80) REVERT: J 256 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8328 (pp) REVERT: K 56 LEU cc_start: 0.7560 (OUTLIER) cc_final: 0.7293 (tt) REVERT: K 181 HIS cc_start: 0.7366 (m90) cc_final: 0.6743 (m-70) REVERT: M 83 MET cc_start: 0.7182 (OUTLIER) cc_final: 0.6719 (mmp) outliers start: 99 outliers final: 69 residues processed: 243 average time/residue: 0.3453 time to fit residues: 136.4679 Evaluate side-chains 228 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 147 time to evaluate : 2.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 50 TYR Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 226 ASN Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 156 ILE Chi-restraints excluded: chain E residue 37 GLU Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 112 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 216 GLN Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 204 CYS Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 281 ILE Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 286 LEU Chi-restraints excluded: chain G residue 119 VAL Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 198 LEU Chi-restraints excluded: chain G residue 217 GLU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 186 LEU Chi-restraints excluded: chain H residue 187 PHE Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 41 CYS Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 190 TRP Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 220 optimal weight: 4.9990 chunk 210 optimal weight: 1.9990 chunk 265 optimal weight: 10.0000 chunk 121 optimal weight: 4.9990 chunk 204 optimal weight: 5.9990 chunk 8 optimal weight: 5.9990 chunk 293 optimal weight: 6.9990 chunk 222 optimal weight: 5.9990 chunk 28 optimal weight: 50.0000 chunk 272 optimal weight: 8.9990 chunk 122 optimal weight: 4.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 224 HIS ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 53 ASN ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 ASN ** I 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS M 59 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.122382 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.084366 restraints weight = 67547.174| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.085748 restraints weight = 42846.782| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.084849 restraints weight = 29728.386| |-----------------------------------------------------------------------------| r_work (final): 0.3336 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 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 : 0.007 0.087 25076 Z= 0.440 Angle : 0.700 12.688 34115 Z= 0.360 Chirality : 0.042 0.223 3818 Planarity : 0.004 0.040 4341 Dihedral : 4.121 20.766 3390 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 11.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 4.59 % Allowed : 20.39 % Favored : 75.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.28 (0.15), residues: 3034 helix: 1.70 (0.11), residues: 2032 sheet: 0.63 (0.48), residues: 92 loop : -1.08 (0.21), residues: 910 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 190 HIS 0.017 0.001 HIS J 207 PHE 0.036 0.002 PHE H 251 TYR 0.034 0.002 TYR A 220 ARG 0.004 0.001 ARG C 181 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 153 time to evaluate : 3.019 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8442 (mp) REVERT: A 128 TYR cc_start: 0.7989 (m-80) cc_final: 0.7669 (m-80) REVERT: A 227 ASN cc_start: 0.8367 (m-40) cc_final: 0.7974 (t0) REVERT: B 63 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9216 (mm) REVERT: B 74 MET cc_start: 0.8124 (tmm) cc_final: 0.7754 (tmm) REVERT: B 144 MET cc_start: 0.8051 (mpp) cc_final: 0.7280 (mpp) REVERT: C 181 ARG cc_start: 0.8913 (OUTLIER) cc_final: 0.7791 (ttp80) REVERT: C 187 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.8423 (t80) REVERT: D 45 HIS cc_start: 0.7680 (OUTLIER) cc_final: 0.6566 (t-90) REVERT: E 203 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8311 (tptp) REVERT: G 217 GLU cc_start: 0.7921 (OUTLIER) cc_final: 0.7720 (tt0) REVERT: G 291 GLN cc_start: 0.8002 (tm-30) cc_final: 0.7539 (tm-30) REVERT: H 204 CYS cc_start: 0.8915 (p) cc_final: 0.8527 (p) REVERT: I 262 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.7874 (pm20) REVERT: I 285 TYR cc_start: 0.6168 (OUTLIER) cc_final: 0.5037 (t80) REVERT: J 256 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8438 (pp) REVERT: K 13 GLN cc_start: 0.0438 (OUTLIER) cc_final: -0.0176 (pt0) REVERT: K 181 HIS cc_start: 0.8111 (m90) cc_final: 0.7347 (m-70) REVERT: K 246 HIS cc_start: 0.8029 (t-90) cc_final: 0.7633 (t70) REVERT: M 83 MET cc_start: 0.8085 (OUTLIER) cc_final: 0.7479 (mmp) outliers start: 119 outliers final: 81 residues processed: 259 average time/residue: 0.3502 time to fit residues: 149.7109 Evaluate side-chains 238 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 145 time to evaluate : 2.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 35 ARG Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 197 THR Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 226 ASN Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 107 LEU Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 112 VAL Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 195 VAL Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 281 ILE Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 284 VAL Chi-restraints excluded: chain F residue 286 LEU Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 119 VAL Chi-restraints excluded: chain G residue 122 LEU Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain G residue 198 LEU Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 217 GLU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 187 PHE Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 63 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 237 VAL Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain I residue 295 LEU Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 13 GLN Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain K residue 170 VAL Chi-restraints excluded: chain K residue 190 TRP Chi-restraints excluded: chain K residue 192 LEU Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 183 optimal weight: 0.9980 chunk 46 optimal weight: 2.9990 chunk 66 optimal weight: 1.9990 chunk 184 optimal weight: 0.8980 chunk 106 optimal weight: 0.8980 chunk 185 optimal weight: 1.9990 chunk 227 optimal weight: 8.9990 chunk 142 optimal weight: 0.6980 chunk 133 optimal weight: 0.8980 chunk 167 optimal weight: 0.9990 chunk 279 optimal weight: 6.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 20 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 ASN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4095 r_free = 0.4095 target = 0.126133 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.098031 restraints weight = 67184.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.096367 restraints weight = 68616.350| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.097182 restraints weight = 64175.910| |-----------------------------------------------------------------------------| r_work (final): 0.3593 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7619 moved from start: 0.2884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 25076 Z= 0.171 Angle : 0.583 11.712 34115 Z= 0.288 Chirality : 0.038 0.196 3818 Planarity : 0.003 0.038 4341 Dihedral : 3.858 21.180 3390 Min Nonbonded Distance : 2.396 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 3.05 % Allowed : 21.90 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.71 (0.16), residues: 3034 helix: 2.06 (0.11), residues: 2039 sheet: 0.82 (0.49), residues: 92 loop : -1.01 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP K 190 HIS 0.015 0.001 HIS J 207 PHE 0.021 0.001 PHE B 160 TYR 0.031 0.002 TYR K 129 ARG 0.013 0.000 ARG M 38 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 162 time to evaluate : 2.752 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8310 (mp) REVERT: B 74 MET cc_start: 0.7980 (tmm) cc_final: 0.7518 (tmm) REVERT: B 144 MET cc_start: 0.7794 (mpp) cc_final: 0.7455 (mpp) REVERT: C 181 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.7927 (ttp80) REVERT: C 187 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.8171 (t80) REVERT: D 154 THR cc_start: 0.9074 (OUTLIER) cc_final: 0.8595 (t) REVERT: E 53 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7193 (p0) REVERT: G 217 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7483 (tt0) REVERT: G 291 GLN cc_start: 0.8135 (tm-30) cc_final: 0.7726 (tm-30) REVERT: H 190 LEU cc_start: 0.8550 (mm) cc_final: 0.8333 (mm) REVERT: H 204 CYS cc_start: 0.8802 (p) cc_final: 0.8474 (p) REVERT: I 262 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: J 187 PHE cc_start: 0.7600 (m-80) cc_final: 0.6871 (m-80) REVERT: J 256 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8374 (pp) REVERT: K 181 HIS cc_start: 0.7567 (m90) cc_final: 0.6949 (m-70) REVERT: M 82 GLN cc_start: 0.7911 (tp40) cc_final: 0.7257 (tp40) REVERT: M 83 MET cc_start: 0.7486 (OUTLIER) cc_final: 0.6354 (mmp) outliers start: 79 outliers final: 58 residues processed: 232 average time/residue: 0.3162 time to fit residues: 122.0187 Evaluate side-chains 218 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 151 time to evaluate : 2.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 50 TYR Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 35 ARG Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 286 LEU Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 71 ILE Chi-restraints excluded: chain G residue 217 GLU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 220 TRP Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain M residue 59 HIS Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 6 optimal weight: 9.9990 chunk 223 optimal weight: 2.9990 chunk 195 optimal weight: 10.0000 chunk 76 optimal weight: 3.9990 chunk 104 optimal weight: 0.9990 chunk 56 optimal weight: 1.9990 chunk 69 optimal weight: 2.9990 chunk 185 optimal weight: 1.9990 chunk 30 optimal weight: 20.0000 chunk 106 optimal weight: 0.0770 chunk 43 optimal weight: 6.9990 overall best weight: 1.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4103 r_free = 0.4103 target = 0.126515 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.098463 restraints weight = 65712.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.095979 restraints weight = 66492.188| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.097124 restraints weight = 59433.229| |-----------------------------------------------------------------------------| r_work (final): 0.3582 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7642 moved from start: 0.2958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 25076 Z= 0.206 Angle : 0.591 11.160 34115 Z= 0.293 Chirality : 0.038 0.190 3818 Planarity : 0.003 0.039 4341 Dihedral : 3.812 20.915 3390 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 8.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 2.97 % Allowed : 22.05 % Favored : 74.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.79 (0.16), residues: 3034 helix: 2.12 (0.11), residues: 2039 sheet: 0.91 (0.49), residues: 92 loop : -1.00 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP K 118 HIS 0.014 0.001 HIS J 207 PHE 0.020 0.001 PHE B 160 TYR 0.033 0.001 TYR K 129 ARG 0.008 0.000 ARG M 38 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 156 time to evaluate : 3.193 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8376 (mp) REVERT: A 128 TYR cc_start: 0.7267 (m-80) cc_final: 0.6982 (m-10) REVERT: B 144 MET cc_start: 0.7769 (mpp) cc_final: 0.7493 (mpp) REVERT: C 181 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.7881 (ttp80) REVERT: C 187 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.8113 (t80) REVERT: E 203 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8385 (tptp) REVERT: G 291 GLN cc_start: 0.8122 (tm-30) cc_final: 0.7704 (tm-30) REVERT: H 204 CYS cc_start: 0.8744 (p) cc_final: 0.8472 (p) REVERT: H 259 ASP cc_start: 0.7659 (p0) cc_final: 0.7145 (p0) REVERT: I 58 LEU cc_start: 0.8430 (tt) cc_final: 0.8198 (mm) REVERT: I 262 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7681 (pm20) REVERT: I 285 TYR cc_start: 0.6120 (OUTLIER) cc_final: 0.5135 (t80) REVERT: J 256 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8326 (pp) REVERT: K 181 HIS cc_start: 0.7416 (m90) cc_final: 0.6881 (m-70) REVERT: K 229 ARG cc_start: 0.5451 (ptt180) cc_final: 0.5043 (ptt-90) REVERT: M 82 GLN cc_start: 0.7765 (tp40) cc_final: 0.7201 (tp40) REVERT: M 83 MET cc_start: 0.7475 (OUTLIER) cc_final: 0.6296 (mmp) outliers start: 77 outliers final: 59 residues processed: 224 average time/residue: 0.3238 time to fit residues: 120.7722 Evaluate side-chains 213 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 146 time to evaluate : 2.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain L residue 35 ARG Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 197 ILE Chi-restraints excluded: chain E residue 198 LEU Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 192 ILE Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 286 LEU Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 71 ILE Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 230 LEU Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 63 VAL Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 220 TRP Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain K residue 190 TRP Chi-restraints excluded: chain K residue 246 HIS Chi-restraints excluded: chain M residue 59 HIS Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 266 optimal weight: 0.0010 chunk 139 optimal weight: 0.5980 chunk 208 optimal weight: 0.9980 chunk 49 optimal weight: 3.9990 chunk 12 optimal weight: 0.0270 chunk 70 optimal weight: 0.0970 chunk 45 optimal weight: 3.9990 chunk 219 optimal weight: 0.6980 chunk 169 optimal weight: 10.0000 chunk 180 optimal weight: 8.9990 chunk 163 optimal weight: 1.9990 overall best weight: 0.2842 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 HIS ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4165 r_free = 0.4165 target = 0.128078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.094338 restraints weight = 73214.569| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.094149 restraints weight = 41153.428| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.094439 restraints weight = 28524.234| |-----------------------------------------------------------------------------| r_work (final): 0.3610 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.3165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.047 25076 Z= 0.151 Angle : 0.592 12.547 34115 Z= 0.290 Chirality : 0.038 0.246 3818 Planarity : 0.003 0.046 4341 Dihedral : 3.719 21.248 3390 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 2.35 % Allowed : 22.78 % Favored : 74.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.90 (0.16), residues: 3034 helix: 2.19 (0.11), residues: 2048 sheet: 1.11 (0.50), residues: 92 loop : -0.97 (0.21), residues: 894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP K 118 HIS 0.018 0.001 HIS I 88 PHE 0.021 0.001 PHE B 160 TYR 0.035 0.001 TYR K 129 ARG 0.010 0.000 ARG K 247 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6068 Ramachandran restraints generated. 3034 Oldfield, 0 Emsley, 3034 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 174 time to evaluate : 2.913 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8432 (mp) REVERT: B 63 LEU cc_start: 0.9165 (mm) cc_final: 0.8939 (mm) REVERT: B 74 MET cc_start: 0.8086 (tmm) cc_final: 0.7773 (tmm) REVERT: B 144 MET cc_start: 0.7952 (mpp) cc_final: 0.7729 (mpp) REVERT: C 22 MET cc_start: 0.8414 (tpp) cc_final: 0.8006 (mmt) REVERT: C 181 ARG cc_start: 0.8871 (OUTLIER) cc_final: 0.7772 (ttp80) REVERT: C 187 PHE cc_start: 0.8701 (OUTLIER) cc_final: 0.8268 (t80) REVERT: D 45 HIS cc_start: 0.7505 (OUTLIER) cc_final: 0.6400 (t-90) REVERT: E 203 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8143 (tptp) REVERT: H 204 CYS cc_start: 0.8947 (p) cc_final: 0.8510 (p) REVERT: H 259 ASP cc_start: 0.7828 (p0) cc_final: 0.7256 (p0) REVERT: I 58 LEU cc_start: 0.8597 (tt) cc_final: 0.8308 (mm) REVERT: I 262 GLU cc_start: 0.8489 (OUTLIER) cc_final: 0.7883 (pm20) REVERT: J 256 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8384 (pp) REVERT: K 181 HIS cc_start: 0.8121 (m90) cc_final: 0.7487 (m-70) REVERT: K 244 MET cc_start: 0.8457 (mmm) cc_final: 0.8093 (mmm) REVERT: M 83 MET cc_start: 0.7914 (OUTLIER) cc_final: 0.7302 (mmp) REVERT: M 94 TYR cc_start: 0.7950 (m-10) cc_final: 0.7391 (m-10) outliers start: 61 outliers final: 50 residues processed: 228 average time/residue: 0.3312 time to fit residues: 125.9105 Evaluate side-chains 212 residues out of total 2627 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 154 time to evaluate : 3.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 LEU Chi-restraints excluded: chain A residue 141 HIS Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 246 HIS Chi-restraints excluded: chain L residue 5 VAL Chi-restraints excluded: chain L residue 18 LEU Chi-restraints excluded: chain B residue 55 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 195 LEU Chi-restraints excluded: chain B residue 224 HIS Chi-restraints excluded: chain B residue 246 HIS Chi-restraints excluded: chain C residue 27 LEU Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 181 ARG Chi-restraints excluded: chain C residue 187 PHE Chi-restraints excluded: chain C residue 285 TYR Chi-restraints excluded: chain D residue 45 HIS Chi-restraints excluded: chain D residue 88 HIS Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 119 VAL Chi-restraints excluded: chain E residue 192 ILE Chi-restraints excluded: chain E residue 203 LYS Chi-restraints excluded: chain E residue 239 SER Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 VAL Chi-restraints excluded: chain F residue 230 LEU Chi-restraints excluded: chain F residue 239 SER Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 286 LEU Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 103 LEU Chi-restraints excluded: chain H residue 112 VAL Chi-restraints excluded: chain H residue 286 LEU Chi-restraints excluded: chain I residue 42 VAL Chi-restraints excluded: chain I residue 79 THR Chi-restraints excluded: chain I residue 88 HIS Chi-restraints excluded: chain I residue 191 LEU Chi-restraints excluded: chain I residue 212 LEU Chi-restraints excluded: chain I residue 230 LEU Chi-restraints excluded: chain I residue 251 PHE Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 285 TYR Chi-restraints excluded: chain J residue 48 CYS Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain J residue 182 TYR Chi-restraints excluded: chain J residue 220 TRP Chi-restraints excluded: chain J residue 256 LEU Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain K residue 246 HIS Chi-restraints excluded: chain M residue 48 VAL Chi-restraints excluded: chain M residue 59 HIS Chi-restraints excluded: chain M residue 83 MET Chi-restraints excluded: chain M residue 86 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 259 optimal weight: 8.9990 chunk 287 optimal weight: 20.0000 chunk 173 optimal weight: 1.9990 chunk 54 optimal weight: 0.0370 chunk 89 optimal weight: 0.0000 chunk 246 optimal weight: 0.4980 chunk 117 optimal weight: 0.9980 chunk 176 optimal weight: 0.8980 chunk 57 optimal weight: 20.0000 chunk 98 optimal weight: 0.0050 chunk 148 optimal weight: 0.0970 overall best weight: 0.1274 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 HIS I 246 ASN ** I 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4191 r_free = 0.4191 target = 0.129690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.103078 restraints weight = 74803.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.100260 restraints weight = 59223.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.101456 restraints weight = 51249.376| |-----------------------------------------------------------------------------| r_work (final): 0.3724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7588 moved from start: 0.3303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 25076 Z= 0.152 Angle : 0.592 11.028 34115 Z= 0.290 Chirality : 0.038 0.212 3818 Planarity : 0.003 0.053 4341 Dihedral : 3.647 20.447 3390 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 2.35 % Allowed : 22.94 % Favored : 74.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.98 (0.16), residues: 3034 helix: 2.25 (0.11), residues: 2050 sheet: 1.28 (0.51), residues: 92 loop : -0.96 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP K 118 HIS 0.027 0.001 HIS I 88 PHE 0.020 0.001 PHE B 160 TYR 0.038 0.001 TYR F 285 ARG 0.008 0.000 ARG M 38 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6215.66 seconds wall clock time: 115 minutes 6.22 seconds (6906.22 seconds total)