Starting phenix.real_space_refine on Fri Feb 16 08:43:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xk3_33242/02_2024/7xk3_33242_updated.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.098 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: 7 Type Number sf(0) Gaussians Ca 1 9.91 5 Fe 4 7.16 5 P 6 5.49 5 S 92 5.16 5 C 9617 2.51 5 N 2412 2.21 5 O 2714 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 35": "OE1" <-> "OE2" Residue "A GLU 50": "OE1" <-> "OE2" Residue "A GLU 78": "OE1" <-> "OE2" Residue "A GLU 106": "OE1" <-> "OE2" Residue "A TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 284": "OE1" <-> "OE2" Residue "A GLU 328": "OE1" <-> "OE2" Residue "A ARG 372": "NH1" <-> "NH2" Residue "A GLU 389": "OE1" <-> "OE2" Residue "A ARG 436": "NH1" <-> "NH2" Residue "A GLU 437": "OE1" <-> "OE2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B ARG 43": "NH1" <-> "NH2" Residue "B GLU 402": "OE1" <-> "OE2" Residue "C GLU 56": "OE1" <-> "OE2" Residue "C GLU 85": "OE1" <-> "OE2" Residue "C GLU 169": "OE1" <-> "OE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "C GLU 215": "OE1" <-> "OE2" Residue "C ARG 252": "NH1" <-> "NH2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 164": "OE1" <-> "OE2" Residue "D GLU 207": "OE1" <-> "OE2" Residue "E GLU 15": "OE1" <-> "OE2" Residue "E GLU 71": "OE1" <-> "OE2" Residue "E GLU 95": "OE1" <-> "OE2" Residue "E ARG 100": "NH1" <-> "NH2" Residue "E GLU 162": "OE1" <-> "OE2" Residue "E ARG 174": "NH1" <-> "NH2" Residue "F GLU 94": "OE1" <-> "OE2" Residue "F GLU 126": "OE1" <-> "OE2" Residue "F GLU 206": "OE1" <-> "OE2" Residue "F GLU 219": "OE1" <-> "OE2" Residue "F GLU 266": "OE1" <-> "OE2" Residue "F GLU 329": "OE1" <-> "OE2" Residue "F GLU 368": "OE1" <-> "OE2" Residue "F GLU 398": "OE1" <-> "OE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 14846 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 3421 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 446, 3416 Classifications: {'peptide': 446} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 422} Conformer: "B" Number of residues, atoms: 446, 3416 Classifications: {'peptide': 446} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 422} bond proxies already assigned to first conformer: 3474 Chain: "B" Number of atoms: 2964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 2964 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 14, 'TRANS': 372} Chain: "C" Number of atoms: 1902 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 1902 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 7, 'TRANS': 243} Chain: "D" Number of atoms: 1562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1562 Classifications: {'peptide': 204} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "E" Number of atoms: 1511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1511 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 7, 'TRANS': 190} Chain: "F" Number of atoms: 3165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 408, 3165 Classifications: {'peptide': 408} Link IDs: {'PTRANS': 24, 'TRANS': 383} Chain: "B" Number of atoms: 194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 194 Unusual residues: {'FMN': 1, 'LMT': 1, 'PEE': 2, 'RBF': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "C" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 30 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "D" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FES': 1, 'LMT': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 57 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 57 Unusual residues: {'FAD': 1, 'FES': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 9093 SG CYS D 112 42.636 75.974 65.219 1.00 35.57 S ATOM 10059 SG CYS E 26 44.816 71.966 66.205 1.00 30.51 S ATOM 8454 SG CYS D 29 43.184 69.115 62.048 1.00 30.00 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N AALA A 338 " occ=0.50 ... (8 atoms not shown) pdb=" CB BALA A 338 " occ=0.50 Time building chain proxies: 9.81, per 1000 atoms: 0.66 Number of scatterers: 14846 At special positions: 0 Unit cell: (88, 127.6, 153.12, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Fe 4 26.01 Ca 1 19.99 S 92 16.00 P 6 15.00 O 2714 8.00 N 2412 7.00 C 9617 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 5.90 Conformation dependent library (CDL) restraints added in 3.2 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES D 301 " pdb="FE2 FES D 301 " - pdb=" SG CYS D 29 " pdb="FE1 FES D 301 " - pdb=" SG CYS E 26 " pdb="FE1 FES D 301 " - pdb=" SG CYS D 112 " pdb="FE2 FES D 301 " - pdb=" SG CYS E 120 " pdb=" FES F 501 " pdb="FE1 FES F 501 " - pdb=" SG CYS F 111 " pdb="FE2 FES F 501 " - pdb=" SG CYS F 76 " pdb="FE2 FES F 501 " - pdb=" SG CYS F 70 " pdb="FE1 FES F 501 " - pdb=" SG CYS F 79 " Number of angles added : 12 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3422 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 71 helices and 13 sheets defined 43.8% alpha, 8.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.80 Creating SS restraints... Processing helix chain 'A' and resid 33 through 35 No H-bonds generated for 'chain 'A' and resid 33 through 35' Processing helix chain 'A' and resid 115 through 125 Processing helix chain 'A' and resid 127 through 130 Processing helix chain 'A' and resid 163 through 167 Processing helix chain 'A' and resid 171 through 184 Processing helix chain 'A' and resid 220 through 227 Processing helix chain 'A' and resid 241 through 253 Processing helix chain 'A' and resid 283 through 286 No H-bonds generated for 'chain 'A' and resid 283 through 286' Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 352 through 354 No H-bonds generated for 'chain 'A' and resid 352 through 354' Processing helix chain 'A' and resid 390 through 398 Processing helix chain 'A' and resid 402 through 408 Processing helix chain 'A' and resid 410 through 412 No H-bonds generated for 'chain 'A' and resid 410 through 412' Processing helix chain 'A' and resid 415 through 423 removed outlier: 3.689A pdb=" N LEU A 418 " --> pdb=" O GLU A 415 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA A 419 " --> pdb=" O GLU A 416 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N LEU A 420 " --> pdb=" O ASP A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 431 through 444 Processing helix chain 'B' and resid 30 through 34 removed outlier: 3.870A pdb=" N PHE B 34 " --> pdb=" O ALA B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 53 through 86 removed outlier: 3.535A pdb=" N ALA B 63 " --> pdb=" O MET B 59 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N VAL B 64 " --> pdb=" O VAL B 60 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N PHE B 65 " --> pdb=" O TRP B 61 " (cutoff:3.500A) Proline residue: B 66 - end of helix Processing helix chain 'B' and resid 90 through 96 removed outlier: 3.689A pdb=" N ALA B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 108 Processing helix chain 'B' and resid 118 through 150 removed outlier: 3.509A pdb=" N LEU B 124 " --> pdb=" O SER B 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR B 128 " --> pdb=" O LEU B 124 " (cutoff:3.500A) Proline residue: B 131 - end of helix removed outlier: 3.641A pdb=" N TRP B 143 " --> pdb=" O VAL B 139 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 168 Processing helix chain 'B' and resid 176 through 188 Processing helix chain 'B' and resid 204 through 215 Processing helix chain 'B' and resid 241 through 247 removed outlier: 8.832A pdb=" N ALA B 246 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 8.546A pdb=" N GLY B 247 " --> pdb=" O GLN B 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 260 through 265 Processing helix chain 'B' and resid 277 through 289 Processing helix chain 'B' and resid 295 through 315 Processing helix chain 'B' and resid 322 through 324 No H-bonds generated for 'chain 'B' and resid 322 through 324' Processing helix chain 'B' and resid 336 through 342 Processing helix chain 'B' and resid 354 through 374 removed outlier: 4.000A pdb=" N TRP B 358 " --> pdb=" O ASN B 354 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA B 359 " --> pdb=" O SER B 355 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 409 removed outlier: 4.001A pdb=" N LEU B 391 " --> pdb=" O LEU B 387 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE B 392 " --> pdb=" O PHE B 388 " (cutoff:3.500A) Proline residue: B 394 - end of helix removed outlier: 3.528A pdb=" N ARG B 407 " --> pdb=" O ARG B 403 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 53 removed outlier: 3.524A pdb=" N VAL C 31 " --> pdb=" O SER C 27 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU C 33 " --> pdb=" O ALA C 29 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ARG C 34 " --> pdb=" O ALA C 30 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N ASP C 35 " --> pdb=" O VAL C 31 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N LYS C 36 " --> pdb=" O GLY C 32 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASP C 44 " --> pdb=" O ASN C 40 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LYS C 45 " --> pdb=" O ALA C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 70 Processing helix chain 'C' and resid 93 through 98 Processing helix chain 'C' and resid 179 through 181 No H-bonds generated for 'chain 'C' and resid 179 through 181' Processing helix chain 'C' and resid 183 through 188 removed outlier: 4.171A pdb=" N GLN C 188 " --> pdb=" O ALA C 184 " (cutoff:3.500A) Processing helix chain 'C' and resid 225 through 238 removed outlier: 3.842A pdb=" N GLY C 230 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing helix chain 'C' and resid 245 through 253 Processing helix chain 'D' and resid 9 through 16 Proline residue: D 14 - end of helix Processing helix chain 'D' and resid 29 through 36 removed outlier: 4.102A pdb=" N THR D 35 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N THR D 36 " --> pdb=" O LEU D 32 " (cutoff:3.500A) Processing helix chain 'D' and resid 38 through 61 Processing helix chain 'D' and resid 71 through 93 removed outlier: 3.785A pdb=" N ALA D 92 " --> pdb=" O GLN D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 100 removed outlier: 3.829A pdb=" N GLN D 100 " --> pdb=" O ASP D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 102 through 108 removed outlier: 4.211A pdb=" N GLY D 106 " --> pdb=" O SER D 102 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ILE D 108 " --> pdb=" O PHE D 104 " (cutoff:3.500A) Processing helix chain 'D' and resid 112 through 119 Processing helix chain 'D' and resid 122 through 124 No H-bonds generated for 'chain 'D' and resid 122 through 124' Processing helix chain 'D' and resid 127 through 156 Processing helix chain 'D' and resid 180 through 182 No H-bonds generated for 'chain 'D' and resid 180 through 182' Processing helix chain 'D' and resid 184 through 201 removed outlier: 4.145A pdb=" N PHE D 188 " --> pdb=" O ALA D 184 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE D 201 " --> pdb=" O ALA D 197 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 13 removed outlier: 3.642A pdb=" N LEU E 7 " --> pdb=" O HIS E 3 " (cutoff:3.500A) Processing helix chain 'E' and resid 25 through 30 Processing helix chain 'E' and resid 35 through 62 Proline residue: E 54 - end of helix Processing helix chain 'E' and resid 76 through 101 removed outlier: 5.358A pdb=" N PHE E 80 " --> pdb=" O PHE E 77 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE E 81 " --> pdb=" O LEU E 78 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N PHE E 101 " --> pdb=" O LEU E 98 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 108 Processing helix chain 'E' and resid 112 through 114 No H-bonds generated for 'chain 'E' and resid 112 through 114' Processing helix chain 'E' and resid 120 through 132 Processing helix chain 'E' and resid 136 through 166 removed outlier: 4.080A pdb=" N LYS E 165 " --> pdb=" O ARG E 161 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N TYR E 166 " --> pdb=" O GLU E 162 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 193 removed outlier: 4.826A pdb=" N SER E 192 " --> pdb=" O LEU E 188 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N PHE E 193 " --> pdb=" O GLY E 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 4 through 27 Processing helix chain 'F' and resid 55 through 62 Processing helix chain 'F' and resid 92 through 97 removed outlier: 3.974A pdb=" N HIS F 97 " --> pdb=" O THR F 93 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 105 removed outlier: 4.223A pdb=" N GLU F 105 " --> pdb=" O GLY F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 127 No H-bonds generated for 'chain 'F' and resid 125 through 127' Processing helix chain 'F' and resid 155 through 157 No H-bonds generated for 'chain 'F' and resid 155 through 157' Processing helix chain 'F' and resid 189 through 195 Processing helix chain 'F' and resid 197 through 199 No H-bonds generated for 'chain 'F' and resid 197 through 199' Processing helix chain 'F' and resid 244 through 251 Processing helix chain 'F' and resid 285 through 297 Processing helix chain 'F' and resid 320 through 329 Processing helix chain 'F' and resid 355 through 362 Processing helix chain 'F' and resid 381 through 394 Processing sheet with id= A, first strand: chain 'A' and resid 2 through 4 Processing sheet with id= B, first strand: chain 'A' and resid 20 through 22 removed outlier: 5.976A pdb=" N LEU A 274 " --> pdb=" O SER A 21 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL A 325 " --> pdb=" O ALA A 265 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N GLN A 322 " --> pdb=" O GLY A 301 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.615A pdb=" N LEU A 31 " --> pdb=" O VAL A 90 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER A 89 " --> pdb=" O ASN A 80 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU A 78 " --> pdb=" O VAL A 91 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N GLU A 93 " --> pdb=" O VAL A 76 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N VAL A 76 " --> pdb=" O GLU A 93 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 41 through 43 removed outlier: 7.003A pdb=" N PHE A 68 " --> pdb=" O LEU A 57 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 237 through 240 removed outlier: 6.839A pdb=" N LYS A 188 " --> pdb=" O ILE A 149 " (cutoff:3.500A) removed outlier: 8.016A pdb=" N VAL A 151 " --> pdb=" O LYS A 188 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N TYR A 190 " --> pdb=" O VAL A 151 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 71 through 77 Processing sheet with id= G, first strand: chain 'C' and resid 135 through 143 removed outlier: 3.693A pdb=" N GLU C 169 " --> pdb=" O TYR C 150 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N PHE C 152 " --> pdb=" O TYR C 167 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N TYR C 167 " --> pdb=" O PHE C 152 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ALA C 154 " --> pdb=" O LEU C 165 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N LEU C 165 " --> pdb=" O ALA C 154 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'C' and resid 204 through 206 Processing sheet with id= I, first strand: chain 'F' and resid 35 through 38 Processing sheet with id= J, first strand: chain 'F' and resid 80 through 82 Processing sheet with id= K, first strand: chain 'F' and resid 167 through 172 removed outlier: 3.595A pdb=" N ARG F 210 " --> pdb=" O ILE F 170 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'F' and resid 401 through 403 removed outlier: 6.409A pdb=" N TYR F 375 " --> pdb=" O LEU F 402 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL F 334 " --> pdb=" O MET F 305 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'F' and resid 136 through 142 removed outlier: 7.072A pdb=" N LYS F 151 " --> pdb=" O ILE F 138 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASN F 140 " --> pdb=" O GLU F 149 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N GLU F 149 " --> pdb=" O ASN F 140 " (cutoff:3.500A) 580 hydrogen bonds defined for protein. 1650 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: 3.73 Time building geometry restraints manager: 5.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.37: 4769 1.37 - 1.57: 10245 1.57 - 1.78: 13 1.78 - 1.99: 150 1.99 - 2.20: 8 Bond restraints: 15185 Sorted by residual: bond pdb=" C4A RBF B 502 " pdb=" N5 RBF B 502 " ideal model delta sigma weight residual 1.288 1.449 -0.161 2.00e-02 2.50e+03 6.51e+01 bond pdb=" CA SER B 239 " pdb=" CB SER B 239 " ideal model delta sigma weight residual 1.534 1.417 0.116 1.45e-02 4.76e+03 6.44e+01 bond pdb=" C10 RBF B 502 " pdb=" N1 RBF B 502 " ideal model delta sigma weight residual 1.304 1.463 -0.159 2.00e-02 2.50e+03 6.30e+01 bond pdb=" CA SER C 228 " pdb=" CB SER C 228 " ideal model delta sigma weight residual 1.529 1.420 0.109 1.55e-02 4.16e+03 4.92e+01 bond pdb=" C5A RBF B 502 " pdb=" N5 RBF B 502 " ideal model delta sigma weight residual 1.350 1.490 -0.140 2.00e-02 2.50e+03 4.89e+01 ... (remaining 15180 not shown) Histogram of bond angle deviations from ideal: 88.65 - 97.81: 11 97.81 - 106.98: 532 106.98 - 116.15: 9503 116.15 - 125.31: 10284 125.31 - 134.48: 252 Bond angle restraints: 20582 Sorted by residual: angle pdb=" S1 FES F 501 " pdb="FE2 FES F 501 " pdb=" S2 FES F 501 " ideal model delta sigma weight residual 104.33 90.53 13.80 1.14e+00 7.69e-01 1.46e+02 angle pdb="FE1 FES F 501 " pdb=" S2 FES F 501 " pdb="FE2 FES F 501 " ideal model delta sigma weight residual 75.66 89.13 -13.47 1.14e+00 7.69e-01 1.40e+02 angle pdb=" S1 FES F 501 " pdb="FE1 FES F 501 " pdb=" S2 FES F 501 " ideal model delta sigma weight residual 104.33 90.63 13.70 1.20e+00 6.94e-01 1.30e+02 angle pdb="FE1 FES D 301 " pdb=" S2 FES D 301 " pdb="FE2 FES D 301 " ideal model delta sigma weight residual 75.66 88.67 -13.01 1.14e+00 7.69e-01 1.30e+02 angle pdb=" S1 FES D 301 " pdb="FE2 FES D 301 " pdb=" S2 FES D 301 " ideal model delta sigma weight residual 104.33 91.34 12.99 1.14e+00 7.69e-01 1.30e+02 ... (remaining 20577 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.49: 8787 35.49 - 70.97: 215 70.97 - 106.45: 31 106.45 - 141.94: 9 141.94 - 177.42: 4 Dihedral angle restraints: 9046 sinusoidal: 3680 harmonic: 5366 Sorted by residual: dihedral pdb=" CA HIS A 215 " pdb=" C HIS A 215 " pdb=" N PRO A 216 " pdb=" CA PRO A 216 " ideal model delta harmonic sigma weight residual 180.00 119.33 60.67 0 5.00e+00 4.00e-02 1.47e+02 dihedral pdb=" C10 FMN B 501 " pdb=" C1' FMN B 501 " pdb=" N10 FMN B 501 " pdb=" C2' FMN B 501 " ideal model delta sinusoidal sigma weight residual -102.41 75.02 -177.42 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C10 FMN C 301 " pdb=" C1' FMN C 301 " pdb=" N10 FMN C 301 " pdb=" C2' FMN C 301 " ideal model delta sinusoidal sigma weight residual 257.59 82.55 175.04 1 2.00e+01 2.50e-03 4.79e+01 ... (remaining 9043 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 2132 0.088 - 0.177: 164 0.177 - 0.265: 16 0.265 - 0.353: 6 0.353 - 0.441: 5 Chirality restraints: 2323 Sorted by residual: chirality pdb=" CA THR C 173 " pdb=" N THR C 173 " pdb=" C THR C 173 " pdb=" CB THR C 173 " both_signs ideal model delta sigma weight residual False 2.53 2.08 0.44 2.00e-01 2.50e+01 4.87e+00 chirality pdb=" CB ILE B 220 " pdb=" CA ILE B 220 " pdb=" CG1 ILE B 220 " pdb=" CG2 ILE B 220 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.41 2.00e-01 2.50e+01 4.11e+00 chirality pdb=" CA ILE B 272 " pdb=" N ILE B 272 " pdb=" C ILE B 272 " pdb=" CB ILE B 272 " both_signs ideal model delta sigma weight residual False 2.43 2.06 0.38 2.00e-01 2.50e+01 3.57e+00 ... (remaining 2320 not shown) Planarity restraints: 2571 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' FMN C 301 " 0.064 2.00e-02 2.50e+03 2.67e-02 3.38e+01 pdb=" C10 FMN C 301 " 0.006 2.00e-02 2.50e+03 pdb=" C2 FMN C 301 " -0.027 2.00e-02 2.50e+03 pdb=" C4 FMN C 301 " 0.013 2.00e-02 2.50e+03 pdb=" C4A FMN C 301 " 0.017 2.00e-02 2.50e+03 pdb=" C5A FMN C 301 " 0.018 2.00e-02 2.50e+03 pdb=" C6 FMN C 301 " 0.018 2.00e-02 2.50e+03 pdb=" C7 FMN C 301 " -0.017 2.00e-02 2.50e+03 pdb=" C7M FMN C 301 " -0.038 2.00e-02 2.50e+03 pdb=" C8 FMN C 301 " -0.021 2.00e-02 2.50e+03 pdb=" C8M FMN C 301 " -0.023 2.00e-02 2.50e+03 pdb=" C9 FMN C 301 " 0.013 2.00e-02 2.50e+03 pdb=" C9A FMN C 301 " 0.015 2.00e-02 2.50e+03 pdb=" N1 FMN C 301 " -0.014 2.00e-02 2.50e+03 pdb=" N10 FMN C 301 " 0.002 2.00e-02 2.50e+03 pdb=" N3 FMN C 301 " -0.008 2.00e-02 2.50e+03 pdb=" N5 FMN C 301 " 0.022 2.00e-02 2.50e+03 pdb=" O2 FMN C 301 " -0.058 2.00e-02 2.50e+03 pdb=" O4 FMN C 301 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS A 215 " 0.064 5.00e-02 4.00e+02 9.58e-02 1.47e+01 pdb=" N PRO A 216 " -0.166 5.00e-02 4.00e+02 pdb=" CA PRO A 216 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO A 216 " 0.052 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ALA B 167 " 0.019 2.00e-02 2.50e+03 3.47e-02 1.21e+01 pdb=" C ALA B 167 " -0.060 2.00e-02 2.50e+03 pdb=" O ALA B 167 " 0.021 2.00e-02 2.50e+03 pdb=" N LEU B 168 " 0.021 2.00e-02 2.50e+03 ... (remaining 2568 not shown) Histogram of nonbonded interaction distances: 1.03 - 1.80: 3 1.80 - 2.58: 93 2.58 - 3.35: 17963 3.35 - 4.13: 35172 4.13 - 4.90: 67667 Nonbonded interactions: 120898 Sorted by model distance: nonbonded pdb=" SD MET E 17 " pdb="CA CA E 201 " model vdw 1.026 2.870 nonbonded pdb=" CE MET E 17 " pdb="CA CA E 201 " model vdw 1.259 2.930 nonbonded pdb=" CG MET E 17 " pdb="CA CA E 201 " model vdw 1.491 2.910 nonbonded pdb=" O PHE E 28 " pdb=" OG SER E 32 " model vdw 2.203 2.440 nonbonded pdb=" CB MET E 17 " pdb="CA CA E 201 " model vdw 2.237 2.910 ... (remaining 120893 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 7.880 Check model and map are aligned: 0.220 Set scattering table: 0.130 Process input model: 44.090 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 57.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8525 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 : 0.007 0.161 15185 Z= 0.497 Angle : 0.957 16.654 20582 Z= 0.570 Chirality : 0.054 0.441 2323 Planarity : 0.005 0.096 2571 Dihedral : 17.000 177.424 5624 Min Nonbonded Distance : 1.026 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.29 % Favored : 96.55 % Rotamer: Outliers : 0.58 % Allowed : 4.21 % Favored : 95.21 % Cbeta Deviations : 0.35 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -2.55 (0.17), residues: 1885 helix: -0.76 (0.16), residues: 857 sheet: -2.45 (0.34), residues: 174 loop : -2.48 (0.17), residues: 854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 103 HIS 0.006 0.001 HIS A 215 PHE 0.020 0.001 PHE B 342 TYR 0.017 0.001 TYR B 216 ARG 0.005 0.000 ARG B 199 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 213 time to evaluate : 1.687 Fit side-chains revert: symmetry clash REVERT: A 75 LYS cc_start: 0.8416 (ttmt) cc_final: 0.8111 (ttpp) REVERT: A 249 GLN cc_start: 0.8497 (mm-40) cc_final: 0.8258 (mm-40) REVERT: A 279 MET cc_start: 0.9085 (ttt) cc_final: 0.8848 (ttp) REVERT: A 342 LYS cc_start: 0.8235 (tttm) cc_final: 0.7798 (ttpp) REVERT: A 401 ASP cc_start: 0.7972 (t0) cc_final: 0.7677 (t70) REVERT: B 380 GLU cc_start: 0.9065 (OUTLIER) cc_final: 0.7670 (tm-30) REVERT: C 46 GLN cc_start: 0.8368 (mt0) cc_final: 0.8150 (mt0) REVERT: C 129 ASP cc_start: 0.7613 (p0) cc_final: 0.7195 (p0) REVERT: D 123 MET cc_start: 0.8523 (mmm) cc_final: 0.8309 (mmm) REVERT: D 146 MET cc_start: 0.8370 (mmm) cc_final: 0.8050 (mmm) REVERT: D 209 LYS cc_start: 0.7418 (OUTLIER) cc_final: 0.5742 (tmtt) REVERT: E 33 LYS cc_start: 0.8568 (mtpp) cc_final: 0.8351 (mttt) REVERT: E 162 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7643 (mt-10) REVERT: F 34 ASP cc_start: 0.7227 (p0) cc_final: 0.6729 (p0) REVERT: F 252 LEU cc_start: 0.8092 (mm) cc_final: 0.7852 (mm) outliers start: 9 outliers final: 2 residues processed: 220 average time/residue: 0.3017 time to fit residues: 94.9347 Evaluate side-chains 176 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 172 time to evaluate : 1.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain D residue 209 LYS Chi-restraints excluded: chain D residue 210 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 157 optimal weight: 10.0000 chunk 140 optimal weight: 0.9990 chunk 78 optimal weight: 0.9990 chunk 48 optimal weight: 1.9990 chunk 95 optimal weight: 0.9990 chunk 75 optimal weight: 0.5980 chunk 145 optimal weight: 3.9990 chunk 56 optimal weight: 0.9990 chunk 88 optimal weight: 6.9990 chunk 108 optimal weight: 5.9990 chunk 168 optimal weight: 10.0000 overall best weight: 0.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 44 HIS A 88 GLN A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 249 GLN B 74 ASN B 78 GLN B 91 GLN B 178 GLN B 219 GLN B 240 GLN B 243 GLN B 313 ASN B 354 ASN C 37 GLN C 68 ASN C 79 ASN C 120 ASN C 143 ASN D 176 GLN E 79 ASN F 78 GLN ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 295 GLN F 336 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.0832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 15185 Z= 0.189 Angle : 0.531 10.644 20582 Z= 0.272 Chirality : 0.042 0.168 2323 Planarity : 0.005 0.086 2571 Dihedral : 14.415 177.226 2316 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.92 % Favored : 97.02 % Rotamer: Outliers : 1.04 % Allowed : 9.13 % Favored : 89.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -1.35 (0.18), residues: 1885 helix: 0.24 (0.18), residues: 871 sheet: -1.35 (0.41), residues: 142 loop : -2.02 (0.18), residues: 872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 103 HIS 0.007 0.001 HIS A 215 PHE 0.012 0.001 PHE E 28 TYR 0.016 0.001 TYR D 141 ARG 0.004 0.000 ARG C 252 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 182 time to evaluate : 1.630 Fit side-chains REVERT: A 75 LYS cc_start: 0.8384 (ttmt) cc_final: 0.8081 (ttpp) REVERT: A 279 MET cc_start: 0.9109 (ttt) cc_final: 0.8882 (ttp) REVERT: A 342 LYS cc_start: 0.8223 (tttm) cc_final: 0.7782 (ttpp) REVERT: B 380 GLU cc_start: 0.9000 (OUTLIER) cc_final: 0.7319 (tm-30) REVERT: C 129 ASP cc_start: 0.7597 (p0) cc_final: 0.7132 (p0) REVERT: D 210 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.5114 (mm-30) REVERT: E 33 LYS cc_start: 0.8601 (mtpp) cc_final: 0.8310 (mttt) REVERT: E 162 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7695 (mt-10) REVERT: F 34 ASP cc_start: 0.7244 (p0) cc_final: 0.6850 (p0) outliers start: 16 outliers final: 12 residues processed: 192 average time/residue: 0.2639 time to fit residues: 75.1264 Evaluate side-chains 184 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 170 time to evaluate : 1.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain C residue 79 ASN Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain D residue 210 GLU Chi-restraints excluded: chain F residue 347 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 93 optimal weight: 9.9990 chunk 52 optimal weight: 0.7980 chunk 140 optimal weight: 6.9990 chunk 115 optimal weight: 3.9990 chunk 46 optimal weight: 4.9990 chunk 169 optimal weight: 2.9990 chunk 182 optimal weight: 7.9990 chunk 150 optimal weight: 10.0000 chunk 167 optimal weight: 0.9990 chunk 57 optimal weight: 0.7980 chunk 135 optimal weight: 0.8980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 79 ASN ** C 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8521 moved from start: 0.1026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 15185 Z= 0.222 Angle : 0.524 10.782 20582 Z= 0.264 Chirality : 0.042 0.178 2323 Planarity : 0.005 0.118 2571 Dihedral : 12.834 176.867 2311 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.24 % Favored : 96.71 % Rotamer: Outliers : 1.55 % Allowed : 10.36 % Favored : 88.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -0.85 (0.19), residues: 1885 helix: 0.65 (0.18), residues: 869 sheet: -0.93 (0.43), residues: 142 loop : -1.79 (0.19), residues: 874 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 103 HIS 0.007 0.001 HIS A 215 PHE 0.013 0.001 PHE E 28 TYR 0.013 0.001 TYR D 141 ARG 0.008 0.000 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 169 time to evaluate : 1.686 Fit side-chains REVERT: A 75 LYS cc_start: 0.8390 (ttmt) cc_final: 0.8087 (ttpp) REVERT: A 342 LYS cc_start: 0.8269 (tttm) cc_final: 0.7822 (ttpp) REVERT: B 380 GLU cc_start: 0.8989 (OUTLIER) cc_final: 0.6917 (tm-30) REVERT: C 129 ASP cc_start: 0.7685 (p0) cc_final: 0.7187 (p0) REVERT: D 72 ILE cc_start: 0.8466 (mm) cc_final: 0.8098 (tt) REVERT: D 210 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.5256 (mm-30) REVERT: E 33 LYS cc_start: 0.8623 (mtpp) cc_final: 0.8336 (mttt) REVERT: E 162 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7657 (mt-10) REVERT: F 34 ASP cc_start: 0.7272 (p0) cc_final: 0.6820 (p0) outliers start: 24 outliers final: 13 residues processed: 183 average time/residue: 0.2642 time to fit residues: 72.2047 Evaluate side-chains 181 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 166 time to evaluate : 1.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain D residue 210 GLU Chi-restraints excluded: chain F residue 347 ASN Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 167 optimal weight: 0.5980 chunk 127 optimal weight: 4.9990 chunk 87 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 chunk 80 optimal weight: 2.9990 chunk 113 optimal weight: 2.9990 chunk 169 optimal weight: 0.0470 chunk 179 optimal weight: 0.9980 chunk 88 optimal weight: 2.9990 chunk 160 optimal weight: 8.9990 chunk 48 optimal weight: 1.9990 overall best weight: 1.3282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 97 HIS ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.1235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 15185 Z= 0.222 Angle : 0.504 11.074 20582 Z= 0.257 Chirality : 0.042 0.253 2323 Planarity : 0.005 0.104 2571 Dihedral : 11.501 176.253 2311 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.45 % Favored : 96.49 % Rotamer: Outliers : 1.62 % Allowed : 11.26 % Favored : 87.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -0.53 (0.19), residues: 1885 helix: 0.92 (0.18), residues: 867 sheet: -0.80 (0.43), residues: 145 loop : -1.60 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 103 HIS 0.006 0.001 HIS A 215 PHE 0.013 0.001 PHE E 28 TYR 0.013 0.001 TYR F 217 ARG 0.006 0.000 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 171 time to evaluate : 1.505 Fit side-chains revert: symmetry clash REVERT: A 75 LYS cc_start: 0.8317 (ttmt) cc_final: 0.8044 (ttpp) REVERT: A 342 LYS cc_start: 0.8270 (tttm) cc_final: 0.7812 (ttpp) REVERT: C 51 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7935 (tm-30) REVERT: C 129 ASP cc_start: 0.7644 (p0) cc_final: 0.7130 (p0) REVERT: D 72 ILE cc_start: 0.8501 (mm) cc_final: 0.8132 (tt) REVERT: E 33 LYS cc_start: 0.8700 (mtpp) cc_final: 0.8437 (mttt) REVERT: E 162 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7637 (mt-10) outliers start: 25 outliers final: 17 residues processed: 185 average time/residue: 0.2503 time to fit residues: 69.4853 Evaluate side-chains 186 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 169 time to evaluate : 1.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 149 optimal weight: 0.4980 chunk 102 optimal weight: 5.9990 chunk 2 optimal weight: 0.9980 chunk 133 optimal weight: 1.9990 chunk 74 optimal weight: 0.9980 chunk 153 optimal weight: 1.9990 chunk 124 optimal weight: 0.1980 chunk 0 optimal weight: 5.9990 chunk 91 optimal weight: 3.9990 chunk 161 optimal weight: 0.7980 chunk 45 optimal weight: 4.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 HIS ** C 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 347 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.1358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 15185 Z= 0.154 Angle : 0.467 11.138 20582 Z= 0.240 Chirality : 0.041 0.136 2323 Planarity : 0.005 0.092 2571 Dihedral : 10.717 176.153 2305 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.08 % Favored : 96.87 % Rotamer: Outliers : 1.29 % Allowed : 11.84 % Favored : 86.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.19), residues: 1885 helix: 1.14 (0.18), residues: 874 sheet: -0.61 (0.44), residues: 145 loop : -1.46 (0.19), residues: 866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 103 HIS 0.007 0.001 HIS A 215 PHE 0.012 0.001 PHE E 28 TYR 0.014 0.001 TYR D 141 ARG 0.004 0.000 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 174 time to evaluate : 1.783 Fit side-chains revert: symmetry clash REVERT: A 75 LYS cc_start: 0.8272 (ttmt) cc_final: 0.7999 (ttpp) REVERT: A 342 LYS cc_start: 0.8212 (tttm) cc_final: 0.7764 (ttpp) REVERT: C 51 GLN cc_start: 0.8144 (tm-30) cc_final: 0.7920 (tm-30) REVERT: C 129 ASP cc_start: 0.7629 (p0) cc_final: 0.7111 (p0) REVERT: D 72 ILE cc_start: 0.8455 (mm) cc_final: 0.8090 (tt) REVERT: E 33 LYS cc_start: 0.8673 (mtpp) cc_final: 0.8423 (mttt) REVERT: E 162 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7570 (mt-10) REVERT: F 34 ASP cc_start: 0.7145 (p0) cc_final: 0.6758 (p0) REVERT: F 112 GLN cc_start: 0.8034 (mp10) cc_final: 0.7253 (mp10) REVERT: F 377 MET cc_start: 0.8051 (OUTLIER) cc_final: 0.7833 (ttp) outliers start: 20 outliers final: 15 residues processed: 186 average time/residue: 0.2647 time to fit residues: 74.5805 Evaluate side-chains 182 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 166 time to evaluate : 1.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 377 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 60 optimal weight: 0.0970 chunk 161 optimal weight: 9.9990 chunk 35 optimal weight: 2.9990 chunk 105 optimal weight: 0.9990 chunk 44 optimal weight: 10.0000 chunk 179 optimal weight: 3.9990 chunk 149 optimal weight: 0.0970 chunk 83 optimal weight: 6.9990 chunk 14 optimal weight: 2.9990 chunk 59 optimal weight: 1.9990 chunk 94 optimal weight: 7.9990 overall best weight: 1.2382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 HIS ** C 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.1402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 15185 Z= 0.213 Angle : 0.488 10.916 20582 Z= 0.248 Chirality : 0.041 0.135 2323 Planarity : 0.005 0.122 2571 Dihedral : 10.487 176.774 2305 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.29 % Favored : 96.65 % Rotamer: Outliers : 1.49 % Allowed : 12.36 % Favored : 86.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -0.15 (0.19), residues: 1885 helix: 1.18 (0.18), residues: 873 sheet: -0.52 (0.44), residues: 145 loop : -1.38 (0.19), residues: 867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 103 HIS 0.008 0.001 HIS A 215 PHE 0.013 0.001 PHE E 28 TYR 0.013 0.001 TYR F 217 ARG 0.005 0.000 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 169 time to evaluate : 1.648 Fit side-chains revert: symmetry clash REVERT: A 75 LYS cc_start: 0.8298 (ttmt) cc_final: 0.8014 (ttpp) REVERT: A 342 LYS cc_start: 0.8262 (tttm) cc_final: 0.7803 (ttpp) REVERT: C 51 GLN cc_start: 0.8070 (tm-30) cc_final: 0.7856 (tm-30) REVERT: C 129 ASP cc_start: 0.7644 (p0) cc_final: 0.7115 (p0) REVERT: D 72 ILE cc_start: 0.8464 (mm) cc_final: 0.8101 (tt) REVERT: E 33 LYS cc_start: 0.8711 (mtpp) cc_final: 0.8482 (mttt) REVERT: E 162 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7614 (mt-10) REVERT: F 34 ASP cc_start: 0.7121 (p0) cc_final: 0.6736 (p0) REVERT: F 112 GLN cc_start: 0.8020 (mp10) cc_final: 0.7223 (mp10) outliers start: 23 outliers final: 18 residues processed: 183 average time/residue: 0.2553 time to fit residues: 70.5033 Evaluate side-chains 184 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 166 time to evaluate : 1.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 68 MET Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 281 MET Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 97 HIS Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 173 optimal weight: 3.9990 chunk 20 optimal weight: 5.9990 chunk 102 optimal weight: 0.1980 chunk 131 optimal weight: 0.9980 chunk 101 optimal weight: 3.9990 chunk 151 optimal weight: 9.9990 chunk 100 optimal weight: 2.9990 chunk 179 optimal weight: 6.9990 chunk 112 optimal weight: 0.9980 chunk 109 optimal weight: 0.9990 chunk 82 optimal weight: 7.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 HIS ** C 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8513 moved from start: 0.1463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 15185 Z= 0.209 Angle : 0.485 10.811 20582 Z= 0.247 Chirality : 0.041 0.135 2323 Planarity : 0.005 0.115 2571 Dihedral : 10.279 176.864 2305 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.13 % Favored : 96.81 % Rotamer: Outliers : 1.81 % Allowed : 12.62 % Favored : 85.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.19), residues: 1885 helix: 1.21 (0.18), residues: 873 sheet: -0.49 (0.44), residues: 145 loop : -1.32 (0.20), residues: 867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 103 HIS 0.008 0.001 HIS A 215 PHE 0.014 0.001 PHE E 28 TYR 0.012 0.001 TYR D 141 ARG 0.003 0.000 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 167 time to evaluate : 1.698 Fit side-chains revert: symmetry clash REVERT: A 342 LYS cc_start: 0.8278 (tttm) cc_final: 0.7813 (ttpp) REVERT: B 380 GLU cc_start: 0.8973 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: C 51 GLN cc_start: 0.8066 (tm-30) cc_final: 0.7859 (tm-30) REVERT: C 129 ASP cc_start: 0.7676 (p0) cc_final: 0.7143 (p0) REVERT: D 72 ILE cc_start: 0.8496 (mm) cc_final: 0.8129 (tt) REVERT: D 209 LYS cc_start: 0.7450 (tmtt) cc_final: 0.7075 (tptm) REVERT: E 33 LYS cc_start: 0.8712 (mtpp) cc_final: 0.8498 (mttt) REVERT: E 162 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7630 (mt-10) REVERT: F 34 ASP cc_start: 0.7119 (p0) cc_final: 0.6753 (p0) REVERT: F 112 GLN cc_start: 0.8075 (mp10) cc_final: 0.7250 (mp10) outliers start: 28 outliers final: 23 residues processed: 182 average time/residue: 0.2526 time to fit residues: 69.0891 Evaluate side-chains 190 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 166 time to evaluate : 1.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 281 MET Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 71 ARG Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 97 HIS Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 110 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 107 optimal weight: 0.0000 chunk 54 optimal weight: 3.9990 chunk 35 optimal weight: 2.9990 chunk 34 optimal weight: 2.9990 chunk 113 optimal weight: 0.0270 chunk 122 optimal weight: 5.9990 chunk 88 optimal weight: 7.9990 chunk 16 optimal weight: 2.9990 chunk 140 optimal weight: 6.9990 overall best weight: 1.8048 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 HIS ** C 216 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8532 moved from start: 0.1459 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 15185 Z= 0.282 Angle : 0.519 10.821 20582 Z= 0.264 Chirality : 0.043 0.146 2323 Planarity : 0.005 0.115 2571 Dihedral : 10.352 177.504 2305 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.56 % Favored : 96.39 % Rotamer: Outliers : 1.94 % Allowed : 13.07 % Favored : 84.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -0.14 (0.19), residues: 1885 helix: 1.15 (0.18), residues: 872 sheet: -0.51 (0.44), residues: 145 loop : -1.32 (0.20), residues: 868 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 103 HIS 0.009 0.001 HIS A 215 PHE 0.015 0.001 PHE D 50 TYR 0.012 0.001 TYR F 217 ARG 0.004 0.000 ARG B 199 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 168 time to evaluate : 1.638 Fit side-chains REVERT: A 342 LYS cc_start: 0.8318 (tttm) cc_final: 0.7846 (ttpp) REVERT: B 380 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.7103 (tm-30) REVERT: C 51 GLN cc_start: 0.8070 (tm-30) cc_final: 0.7860 (tm-30) REVERT: C 129 ASP cc_start: 0.7676 (p0) cc_final: 0.7439 (p0) REVERT: D 72 ILE cc_start: 0.8510 (mm) cc_final: 0.8141 (tt) REVERT: D 209 LYS cc_start: 0.7480 (tmtt) cc_final: 0.7105 (tptm) REVERT: E 33 LYS cc_start: 0.8728 (mtpp) cc_final: 0.8502 (mttt) REVERT: E 162 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7640 (mt-10) REVERT: F 34 ASP cc_start: 0.7120 (p0) cc_final: 0.6753 (p0) REVERT: F 112 GLN cc_start: 0.8111 (mp10) cc_final: 0.7269 (mp10) outliers start: 30 outliers final: 23 residues processed: 185 average time/residue: 0.2593 time to fit residues: 72.1462 Evaluate side-chains 190 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 166 time to evaluate : 1.469 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 281 MET Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 71 ARG Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 97 HIS Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 163 optimal weight: 0.4980 chunk 171 optimal weight: 7.9990 chunk 156 optimal weight: 10.0000 chunk 167 optimal weight: 8.9990 chunk 100 optimal weight: 5.9990 chunk 72 optimal weight: 2.9990 chunk 131 optimal weight: 0.7980 chunk 51 optimal weight: 3.9990 chunk 150 optimal weight: 3.9990 chunk 158 optimal weight: 6.9990 chunk 166 optimal weight: 6.9990 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 225 HIS C 199 HIS C 216 HIS ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8559 moved from start: 0.1476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 15185 Z= 0.373 Angle : 0.573 11.012 20582 Z= 0.290 Chirality : 0.045 0.182 2323 Planarity : 0.005 0.120 2571 Dihedral : 10.600 178.158 2305 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.61 % Favored : 96.33 % Rotamer: Outliers : 1.75 % Allowed : 13.66 % Favored : 84.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % 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: -0.29 (0.19), residues: 1885 helix: 0.98 (0.18), residues: 867 sheet: -0.56 (0.44), residues: 145 loop : -1.35 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 103 HIS 0.009 0.001 HIS A 215 PHE 0.017 0.002 PHE E 28 TYR 0.021 0.002 TYR F 188 ARG 0.008 0.001 ARG B 43 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 167 time to evaluate : 1.775 Fit side-chains REVERT: A 342 LYS cc_start: 0.8354 (tttm) cc_final: 0.7882 (ttpp) REVERT: B 380 GLU cc_start: 0.9070 (OUTLIER) cc_final: 0.7322 (tm-30) REVERT: C 51 GLN cc_start: 0.8077 (tm-30) cc_final: 0.7848 (tm-30) REVERT: C 129 ASP cc_start: 0.7716 (p0) cc_final: 0.7479 (p0) REVERT: D 72 ILE cc_start: 0.8530 (mm) cc_final: 0.8158 (tt) REVERT: E 33 LYS cc_start: 0.8745 (mtpp) cc_final: 0.8528 (mttt) REVERT: F 34 ASP cc_start: 0.7133 (p0) cc_final: 0.6742 (p0) REVERT: F 112 GLN cc_start: 0.8146 (mp10) cc_final: 0.7287 (mp10) outliers start: 27 outliers final: 23 residues processed: 182 average time/residue: 0.2788 time to fit residues: 76.5161 Evaluate side-chains 191 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 167 time to evaluate : 1.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 250 ILE Chi-restraints excluded: chain B residue 281 MET Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 71 ARG Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 97 HIS Chi-restraints excluded: chain F residue 115 VAL Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 109 optimal weight: 0.7980 chunk 176 optimal weight: 7.9990 chunk 107 optimal weight: 0.0070 chunk 83 optimal weight: 5.9990 chunk 122 optimal weight: 6.9990 chunk 185 optimal weight: 0.0060 chunk 170 optimal weight: 2.9990 chunk 147 optimal weight: 8.9990 chunk 15 optimal weight: 0.9980 chunk 113 optimal weight: 6.9990 chunk 90 optimal weight: 6.9990 overall best weight: 0.9616 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8508 moved from start: 0.1550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 15185 Z= 0.178 Angle : 0.478 11.210 20582 Z= 0.245 Chirality : 0.041 0.137 2323 Planarity : 0.005 0.112 2571 Dihedral : 10.198 177.276 2305 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.13 % Favored : 96.81 % Rotamer: Outliers : 1.49 % Allowed : 13.66 % Favored : 84.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.00 (0.20), residues: 1885 helix: 1.24 (0.18), residues: 874 sheet: -0.63 (0.44), residues: 150 loop : -1.19 (0.20), residues: 861 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 103 HIS 0.006 0.001 HIS A 215 PHE 0.014 0.001 PHE D 50 TYR 0.016 0.001 TYR F 188 ARG 0.008 0.000 ARG B 43 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3770 Ramachandran restraints generated. 1885 Oldfield, 0 Emsley, 1885 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 167 time to evaluate : 1.738 Fit side-chains revert: symmetry clash REVERT: A 342 LYS cc_start: 0.8255 (tttm) cc_final: 0.7796 (ttpp) REVERT: B 380 GLU cc_start: 0.8931 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: C 51 GLN cc_start: 0.8072 (tm-30) cc_final: 0.7866 (tm-30) REVERT: C 129 ASP cc_start: 0.7689 (p0) cc_final: 0.7458 (p0) REVERT: D 72 ILE cc_start: 0.8537 (mm) cc_final: 0.8143 (tt) REVERT: D 209 LYS cc_start: 0.7465 (tmtt) cc_final: 0.7101 (tptm) REVERT: E 33 LYS cc_start: 0.8706 (mtpp) cc_final: 0.8497 (mttt) REVERT: E 162 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7606 (mt-10) REVERT: F 34 ASP cc_start: 0.7103 (p0) cc_final: 0.6747 (p0) REVERT: F 112 GLN cc_start: 0.8131 (mp10) cc_final: 0.7279 (mp10) outliers start: 23 outliers final: 19 residues processed: 181 average time/residue: 0.3125 time to fit residues: 86.5827 Evaluate side-chains 182 residues out of total 1545 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 162 time to evaluate : 1.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLN Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 233 ASP Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain B residue 36 THR Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain B residue 157 GLU Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 281 MET Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 383 MET Chi-restraints excluded: chain C residue 109 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain D residue 35 THR Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 171 ASN Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain F residue 349 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 117 optimal weight: 2.9990 chunk 157 optimal weight: 4.9990 chunk 45 optimal weight: 0.0030 chunk 136 optimal weight: 6.9990 chunk 21 optimal weight: 1.9990 chunk 41 optimal weight: 0.8980 chunk 147 optimal weight: 2.9990 chunk 61 optimal weight: 4.9990 chunk 151 optimal weight: 0.7980 chunk 18 optimal weight: 2.9990 chunk 27 optimal weight: 5.9990 overall best weight: 1.3394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3783 r_free = 0.3783 target = 0.159863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.122758 restraints weight = 25707.967| |-----------------------------------------------------------------------------| r_work (start): 0.3338 rms_B_bonded: 1.92 r_work: 0.3140 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3015 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3015 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3014 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3014 r_free = 0.3014 target_work(ls_wunit_k1) = 0.097 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3014 r_free = 0.3014 target_work(ls_wunit_k1) = 0.097 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.3014 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8761 moved from start: 0.1555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.277 15185 Z= 0.309 Angle : 0.729 59.198 20582 Z= 0.429 Chirality : 0.049 1.230 2323 Planarity : 0.005 0.111 2571 Dihedral : 10.233 177.282 2305 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.19 % Favored : 96.71 % Rotamer: Outliers : 1.42 % Allowed : 13.92 % Favored : 84.66 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 1.19 % Twisted General : 0.06 % 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: -0.02 (0.19), residues: 1885 helix: 1.24 (0.18), residues: 874 sheet: -0.62 (0.44), residues: 148 loop : -1.22 (0.20), residues: 863 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 103 HIS 0.006 0.001 HIS A 215 PHE 0.013 0.001 PHE D 50 TYR 0.013 0.001 TYR D 141 ARG 0.005 0.000 ARG B 43 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3113.15 seconds wall clock time: 57 minutes 27.36 seconds (3447.36 seconds total)