Starting phenix.real_space_refine on Wed Feb 14 21:16:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki1_22883/02_2024/7ki1_22883_updated.pdb" } resolution = 2.5 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= 0.012 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 59 5.16 5 C 6497 2.51 5 N 1755 2.21 5 O 1954 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 16": "OE1" <-> "OE2" Residue "A GLU 27": "OE1" <-> "OE2" Residue "A ARG 61": "NH1" <-> "NH2" Residue "A GLU 164": "OE1" <-> "OE2" Residue "A GLU 314": "OE1" <-> "OE2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "A GLU 392": "OE1" <-> "OE2" Residue "B GLU 3": "OE1" <-> "OE2" Residue "B GLU 10": "OE1" <-> "OE2" Residue "B GLU 12": "OE1" <-> "OE2" Residue "B ARG 129": "NH1" <-> "NH2" Residue "B GLU 138": "OE1" <-> "OE2" Residue "B GLU 172": "OE1" <-> "OE2" Residue "G GLU 42": "OE1" <-> "OE2" Residue "N GLU 6": "OE1" <-> "OE2" Residue "R GLU 41": "OE1" <-> "OE2" Residue "R ARG 48": "NH1" <-> "NH2" Residue "R ARG 64": "NH1" <-> "NH2" Residue "R GLU 76": "OE1" <-> "OE2" Residue "R TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 102": "NH1" <-> "NH2" Residue "R GLU 125": "OE1" <-> "OE2" Residue "R GLU 127": "OE1" <-> "OE2" Residue "R GLU 247": "OE1" <-> "OE2" Residue "R ARG 310": "NH1" <-> "NH2" Residue "R GLU 387": "OE1" <-> "OE2" Residue "R GLU 418": "OE1" <-> "OE2" Residue "P ARG 36": "NH1" <-> "NH2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 10265 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 2772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 349, 2772 Classifications: {'peptide': 349} Incomplete info: {'truncation_to_alanine': 30} Link IDs: {'PTRANS': 13, 'TRANS': 335} Chain breaks: 2 Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 129 Unresolved non-hydrogen dihedrals: 79 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLU:plan': 6, 'HIS:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 3, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 70 Chain: "B" Number of atoms: 2600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2600 Classifications: {'peptide': 338} Link IDs: {'PTRANS': 5, 'TRANS': 332} Chain: "G" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 436 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 4, 'TRANS': 52} Chain: "N" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 961 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "R" Number of atoms: 3186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 3186 Classifications: {'peptide': 385} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 370} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 237 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 237 Unusual residues: {'NH2': 1} Classifications: {'peptide': 30, 'undetermined': 1} Link IDs: {'NH2_CTERM': 1, 'TRANS': 29} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'AIB:plan-1': 2} Unresolved non-hydrogen planarities: 2 Chain: "A" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 15 Classifications: {'water': 15} Link IDs: {None: 14} Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 42 Classifications: {'water': 42} Link IDs: {None: 41} Chain: "N" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "P" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 6.05, per 1000 atoms: 0.59 Number of scatterers: 10265 At special positions: 0 Unit cell: (92.939, 184.671, 102.595, 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 59 16.00 O 1954 8.00 N 1755 7.00 C 6497 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.04 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.03 Simple disulfide: pdb=" SG CYS R 46 " - pdb=" SG CYS R 71 " distance=2.03 Simple disulfide: pdb=" SG CYS R 62 " - pdb=" SG CYS R 104 " distance=2.04 Simple disulfide: pdb=" SG CYS R 85 " - pdb=" SG CYS R 126 " distance=2.03 Simple disulfide: pdb=" SG CYS R 226 " - pdb=" SG CYS R 296 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.47 Conformation dependent library (CDL) restraints added in 1.9 seconds 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2430 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 41 helices and 11 sheets defined 39.2% alpha, 17.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.08 Creating SS restraints... Processing helix chain 'A' and resid 14 through 39 removed outlier: 3.509A pdb=" N ALA A 18 " --> pdb=" O ASN A 14 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 62 Processing helix chain 'A' and resid 92 through 108 removed outlier: 3.633A pdb=" N THR A 105 " --> pdb=" O GLU A 101 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 134 removed outlier: 4.571A pdb=" N PHE A 126 " --> pdb=" O GLU A 123 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL A 134 " --> pdb=" O ILE A 131 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 154 Processing helix chain 'A' and resid 157 through 165 removed outlier: 3.603A pdb=" N CYS A 162 " --> pdb=" O GLY A 158 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N TYR A 163 " --> pdb=" O VAL A 159 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU A 164 " --> pdb=" O ARG A 160 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ARG A 165 " --> pdb=" O ALA A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 176 through 185 removed outlier: 3.623A pdb=" N LYS A 181 " --> pdb=" O TYR A 177 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ASP A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N VAL A 184 " --> pdb=" O ASP A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 199 Processing helix chain 'A' and resid 234 through 238 Processing helix chain 'A' and resid 267 through 278 Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 307 through 311 Processing helix chain 'A' and resid 313 through 315 No H-bonds generated for 'chain 'A' and resid 313 through 315' Processing helix chain 'A' and resid 334 through 350 removed outlier: 3.564A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 390 Processing helix chain 'B' and resid 4 through 25 removed outlier: 3.513A pdb=" N GLN B 13 " --> pdb=" O GLN B 9 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N CYS B 25 " --> pdb=" O ALA B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 33 No H-bonds generated for 'chain 'B' and resid 30 through 33' Processing helix chain 'G' and resid 7 through 21 removed outlier: 3.627A pdb=" N GLN G 11 " --> pdb=" O ALA G 7 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N MET G 21 " --> pdb=" O GLU G 17 " (cutoff:3.500A) Processing helix chain 'G' and resid 30 through 43 removed outlier: 3.634A pdb=" N LEU G 37 " --> pdb=" O ALA G 33 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 31 No H-bonds generated for 'chain 'N' and resid 29 through 31' Processing helix chain 'N' and resid 62 through 64 No H-bonds generated for 'chain 'N' and resid 62 through 64' Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing helix chain 'R' and resid 32 through 52 removed outlier: 3.597A pdb=" N SER R 49 " --> pdb=" O GLN R 45 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR R 51 " --> pdb=" O GLN R 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 90 through 92 No H-bonds generated for 'chain 'R' and resid 90 through 92' Processing helix chain 'R' and resid 139 through 141 No H-bonds generated for 'chain 'R' and resid 139 through 141' Processing helix chain 'R' and resid 143 through 168 removed outlier: 3.561A pdb=" N GLY R 151 " --> pdb=" O ILE R 147 " (cutoff:3.500A) Processing helix chain 'R' and resid 170 through 172 No H-bonds generated for 'chain 'R' and resid 170 through 172' Processing helix chain 'R' and resid 175 through 199 Processing helix chain 'R' and resid 201 through 204 No H-bonds generated for 'chain 'R' and resid 201 through 204' Processing helix chain 'R' and resid 216 through 222 Processing helix chain 'R' and resid 224 through 255 removed outlier: 3.515A pdb=" N PHE R 230 " --> pdb=" O CYS R 226 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLN R 234 " --> pdb=" O PHE R 230 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 273 removed outlier: 3.645A pdb=" N ARG R 267 " --> pdb=" O GLN R 263 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 290 removed outlier: 3.560A pdb=" N PHE R 280 " --> pdb=" O PRO R 277 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL R 281 " --> pdb=" O LEU R 278 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N VAL R 282 " --> pdb=" O LEU R 279 " (cutoff:3.500A) Proline residue: R 283 - end of helix removed outlier: 4.064A pdb=" N ILE R 286 " --> pdb=" O PRO R 283 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU R 290 " --> pdb=" O VAL R 287 " (cutoff:3.500A) Processing helix chain 'R' and resid 295 through 297 No H-bonds generated for 'chain 'R' and resid 295 through 297' Processing helix chain 'R' and resid 306 through 337 Proline residue: R 312 - end of helix removed outlier: 3.794A pdb=" N ALA R 337 " --> pdb=" O SER R 333 " (cutoff:3.500A) Processing helix chain 'R' and resid 344 through 360 Proline residue: R 358 - end of helix Processing helix chain 'R' and resid 362 through 364 No H-bonds generated for 'chain 'R' and resid 362 through 364' Processing helix chain 'R' and resid 378 through 380 No H-bonds generated for 'chain 'R' and resid 378 through 380' Processing helix chain 'R' and resid 382 through 402 removed outlier: 3.977A pdb=" N PHE R 390 " --> pdb=" O THR R 386 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N THR R 391 " --> pdb=" O GLU R 387 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N PHE R 393 " --> pdb=" O SER R 389 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLY R 395 " --> pdb=" O THR R 391 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N LEU R 396 " --> pdb=" O SER R 392 " (cutoff:3.500A) Processing helix chain 'R' and resid 407 through 418 Processing helix chain 'P' and resid 10 through 33 removed outlier: 3.729A pdb=" N GLU P 27 " --> pdb=" O GLN P 23 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 359 through 363 removed outlier: 7.211A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA A 243 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N ASN A 218 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N LEU A 43 " --> pdb=" O ASN A 218 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N HIS A 220 " --> pdb=" O LEU A 43 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N LEU A 45 " --> pdb=" O HIS A 220 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N PHE A 222 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N GLY A 47 " --> pdb=" O PHE A 222 " (cutoff:3.500A) removed outlier: 9.092A pdb=" N VAL A 224 " --> pdb=" O GLY A 47 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.938A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.907A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG B 137 " --> pdb=" O ILE B 123 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.556A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N PHE B 151 " --> pdb=" O GLN B 156 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N GLN B 156 " --> pdb=" O PHE B 151 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.754A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.511A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.446A pdb=" N GLY B 288 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N VAL B 276 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU B 286 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N PHE B 278 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N LEU B 284 " --> pdb=" O PHE B 278 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.541A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'N' and resid 3 through 7 Processing sheet with id= J, first strand: chain 'N' and resid 122 through 124 removed outlier: 6.143A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ALA N 40 " --> pdb=" O LEU N 45 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N LEU N 45 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'R' and resid 79 through 84 removed outlier: 3.773A pdb=" N SER R 79 " --> pdb=" O CYS R 104 " (cutoff:3.500A) 423 hydrogen bonds defined for protein. 1194 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: 3.48 Time building geometry restraints manager: 4.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3271 1.34 - 1.46: 2055 1.46 - 1.58: 5018 1.58 - 1.69: 0 1.69 - 1.81: 79 Bond restraints: 10423 Sorted by residual: bond pdb=" C LEU R 118 " pdb=" N PRO R 119 " ideal model delta sigma weight residual 1.332 1.384 -0.052 1.34e-02 5.57e+03 1.50e+01 bond pdb=" C ASP R 293 " pdb=" N GLU R 294 " ideal model delta sigma weight residual 1.331 1.281 0.050 1.33e-02 5.65e+03 1.44e+01 bond pdb=" C ARG R 421 " pdb=" N LEU R 422 " ideal model delta sigma weight residual 1.334 1.288 0.047 1.27e-02 6.20e+03 1.36e+01 bond pdb=" C ASP B 38 " pdb=" N PRO B 39 " ideal model delta sigma weight residual 1.332 1.380 -0.048 1.34e-02 5.57e+03 1.30e+01 bond pdb=" C LEU R 422 " pdb=" N GLU R 423 " ideal model delta sigma weight residual 1.329 1.377 -0.048 1.40e-02 5.10e+03 1.20e+01 ... (remaining 10418 not shown) Histogram of bond angle deviations from ideal: 98.97 - 106.05: 174 106.05 - 113.12: 5566 113.12 - 120.20: 4100 120.20 - 127.27: 4185 127.27 - 134.35: 119 Bond angle restraints: 14144 Sorted by residual: angle pdb=" N PHE R 381 " pdb=" CA PHE R 381 " pdb=" C PHE R 381 " ideal model delta sigma weight residual 111.96 103.13 8.83 1.41e+00 5.03e-01 3.92e+01 angle pdb=" N PHE R 143 " pdb=" CA PHE R 143 " pdb=" C PHE R 143 " ideal model delta sigma weight residual 111.28 104.99 6.29 1.09e+00 8.42e-01 3.33e+01 angle pdb=" N TYR R 305 " pdb=" CA TYR R 305 " pdb=" C TYR R 305 " ideal model delta sigma weight residual 113.50 106.68 6.82 1.23e+00 6.61e-01 3.07e+01 angle pdb=" N ARG R 380 " pdb=" CA ARG R 380 " pdb=" C ARG R 380 " ideal model delta sigma weight residual 113.17 106.33 6.84 1.26e+00 6.30e-01 2.94e+01 angle pdb=" C ASP B 38 " pdb=" N PRO B 39 " pdb=" CA PRO B 39 " ideal model delta sigma weight residual 119.78 124.91 -5.13 1.03e+00 9.43e-01 2.48e+01 ... (remaining 14139 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 5509 17.82 - 35.63: 495 35.63 - 53.45: 137 53.45 - 71.27: 28 71.27 - 89.08: 12 Dihedral angle restraints: 6181 sinusoidal: 2426 harmonic: 3755 Sorted by residual: dihedral pdb=" CB CYS R 85 " pdb=" SG CYS R 85 " pdb=" SG CYS R 126 " pdb=" CB CYS R 126 " ideal model delta sinusoidal sigma weight residual 93.00 171.19 -78.19 1 1.00e+01 1.00e-02 7.63e+01 dihedral pdb=" CB CYS R 62 " pdb=" SG CYS R 62 " pdb=" SG CYS R 104 " pdb=" CB CYS R 104 " ideal model delta sinusoidal sigma weight residual -86.00 -148.30 62.30 1 1.00e+01 1.00e-02 5.14e+01 dihedral pdb=" CA LEU A 291 " pdb=" C LEU A 291 " pdb=" N ASN A 292 " pdb=" CA ASN A 292 " ideal model delta harmonic sigma weight residual -180.00 -150.91 -29.09 0 5.00e+00 4.00e-02 3.38e+01 ... (remaining 6178 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.068: 1247 0.068 - 0.137: 260 0.137 - 0.205: 47 0.205 - 0.273: 6 0.273 - 0.341: 4 Chirality restraints: 1564 Sorted by residual: chirality pdb=" CA GLU R 128 " pdb=" N GLU R 128 " pdb=" C GLU R 128 " pdb=" CB GLU R 128 " both_signs ideal model delta sigma weight residual False 2.51 2.85 -0.34 2.00e-01 2.50e+01 2.91e+00 chirality pdb=" CA ARG R 376 " pdb=" N ARG R 376 " pdb=" C ARG R 376 " pdb=" CB ARG R 376 " both_signs ideal model delta sigma weight residual False 2.51 2.81 -0.30 2.00e-01 2.50e+01 2.18e+00 chirality pdb=" CA VAL R 370 " pdb=" N VAL R 370 " pdb=" C VAL R 370 " pdb=" CB VAL R 370 " both_signs ideal model delta sigma weight residual False 2.44 2.73 -0.29 2.00e-01 2.50e+01 2.08e+00 ... (remaining 1561 not shown) Planarity restraints: 1806 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.037 5.00e-02 4.00e+02 5.60e-02 5.02e+00 pdb=" N PRO B 236 " -0.097 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA TYR P 19 " -0.010 2.00e-02 2.50e+03 2.06e-02 4.25e+00 pdb=" C TYR P 19 " 0.036 2.00e-02 2.50e+03 pdb=" O TYR P 19 " -0.013 2.00e-02 2.50e+03 pdb=" N LEU P 20 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU R 141 " 0.010 2.00e-02 2.50e+03 2.06e-02 4.23e+00 pdb=" C LEU R 141 " -0.036 2.00e-02 2.50e+03 pdb=" O LEU R 141 " 0.014 2.00e-02 2.50e+03 pdb=" N LEU R 142 " 0.012 2.00e-02 2.50e+03 ... (remaining 1803 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 2440 2.79 - 3.31: 9845 3.31 - 3.84: 17428 3.84 - 4.37: 22310 4.37 - 4.90: 35931 Nonbonded interactions: 87954 Sorted by model distance: nonbonded pdb=" O SER A 51 " pdb=" ND2 ASN A 292 " model vdw 2.257 2.520 nonbonded pdb=" N ARG R 64 " pdb=" OD1 ASP R 74 " model vdw 2.284 2.520 nonbonded pdb=" O THR A 325 " pdb=" OG1 THR A 325 " model vdw 2.296 2.440 nonbonded pdb=" O ASN R 115 " pdb=" OG SER R 116 " model vdw 2.321 2.440 nonbonded pdb=" O HOH R 506 " pdb=" O HOH R 507 " model vdw 2.322 2.440 ... (remaining 87949 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.400 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 1.980 Check model and map are aligned: 0.170 Set scattering table: 0.110 Process input model: 32.350 Find NCS groups from input model: 0.390 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.140 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 47.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 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 : 0.008 0.068 10423 Z= 0.532 Angle : 0.931 8.830 14144 Z= 0.633 Chirality : 0.061 0.341 1564 Planarity : 0.005 0.056 1806 Dihedral : 15.536 89.084 3733 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 0.28 % Allowed : 12.56 % Favored : 87.17 % 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: -1.64 (0.22), residues: 1261 helix: -1.58 (0.20), residues: 532 sheet: -0.20 (0.31), residues: 228 loop : -0.69 (0.26), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP N 47 HIS 0.008 0.002 HIS R 99 PHE 0.022 0.002 PHE B 151 TYR 0.024 0.003 TYR R 69 ARG 0.014 0.001 ARG R 102 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 151 time to evaluate : 1.278 Fit side-chains REVERT: B 23 LYS cc_start: 0.8124 (tttp) cc_final: 0.7912 (tttm) REVERT: B 217 MET cc_start: 0.7777 (ppp) cc_final: 0.7420 (pmm) outliers start: 3 outliers final: 1 residues processed: 153 average time/residue: 1.5893 time to fit residues: 257.4738 Evaluate side-chains 131 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 130 time to evaluate : 1.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 105 optimal weight: 2.9990 chunk 94 optimal weight: 5.9990 chunk 52 optimal weight: 1.9990 chunk 32 optimal weight: 0.3980 chunk 63 optimal weight: 2.9990 chunk 50 optimal weight: 2.9990 chunk 97 optimal weight: 9.9990 chunk 37 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 113 optimal weight: 3.9990 overall best weight: 1.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 98 ASN B 13 GLN R 112 GLN R 182 ASN R 263 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 moved from start: 0.1397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 10423 Z= 0.227 Angle : 0.582 5.677 14144 Z= 0.319 Chirality : 0.043 0.152 1564 Planarity : 0.005 0.054 1806 Dihedral : 5.598 67.027 1405 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.59 % Allowed : 13.39 % Favored : 84.03 % 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: -0.42 (0.22), residues: 1261 helix: -0.04 (0.22), residues: 532 sheet: -0.02 (0.32), residues: 219 loop : -0.47 (0.26), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP R 39 HIS 0.004 0.001 HIS G 44 PHE 0.015 0.002 PHE A 212 TYR 0.019 0.002 TYR R 148 ARG 0.003 0.000 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 142 time to evaluate : 1.176 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.8018 (pptt) cc_final: 0.7515 (ptmm) REVERT: B 44 GLN cc_start: 0.7779 (OUTLIER) cc_final: 0.7353 (mt0) REVERT: B 146 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8613 (tp) REVERT: B 197 ARG cc_start: 0.8187 (mtp180) cc_final: 0.7931 (mtm110) REVERT: B 217 MET cc_start: 0.7716 (ppp) cc_final: 0.7397 (pmm) REVERT: G 36 ASP cc_start: 0.8151 (m-30) cc_final: 0.7876 (m-30) REVERT: G 37 LEU cc_start: 0.8813 (OUTLIER) cc_final: 0.8415 (mp) REVERT: G 47 GLU cc_start: 0.7812 (OUTLIER) cc_final: 0.7081 (pt0) REVERT: N 87 LYS cc_start: 0.8067 (mttm) cc_final: 0.7829 (mttt) REVERT: R 232 LEU cc_start: 0.7230 (tp) cc_final: 0.6672 (mm) REVERT: R 407 ASN cc_start: 0.7739 (OUTLIER) cc_final: 0.7501 (m-40) outliers start: 28 outliers final: 6 residues processed: 161 average time/residue: 1.4206 time to fit residues: 243.7329 Evaluate side-chains 142 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 131 time to evaluate : 1.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 37 LEU Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain N residue 113 THR Chi-restraints excluded: chain N residue 125 THR Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 407 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 63 optimal weight: 3.9990 chunk 35 optimal weight: 3.9990 chunk 94 optimal weight: 0.0170 chunk 77 optimal weight: 4.9990 chunk 31 optimal weight: 2.9990 chunk 113 optimal weight: 0.9990 chunk 122 optimal weight: 10.0000 chunk 101 optimal weight: 7.9990 chunk 112 optimal weight: 1.9990 chunk 38 optimal weight: 0.4980 chunk 91 optimal weight: 50.0000 overall best weight: 1.3024 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.1828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 10423 Z= 0.185 Angle : 0.513 5.445 14144 Z= 0.278 Chirality : 0.041 0.154 1564 Planarity : 0.004 0.057 1806 Dihedral : 4.888 30.478 1403 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 3.32 % Allowed : 14.87 % Favored : 81.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.23), residues: 1261 helix: 0.83 (0.23), residues: 528 sheet: 0.17 (0.32), residues: 222 loop : -0.29 (0.27), residues: 511 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 82 HIS 0.004 0.001 HIS A 357 PHE 0.014 0.001 PHE A 212 TYR 0.020 0.001 TYR R 148 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 145 time to evaluate : 1.227 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.8056 (pptt) cc_final: 0.7521 (ptmm) REVERT: A 203 LEU cc_start: 0.4503 (OUTLIER) cc_final: 0.4097 (tt) REVERT: B 44 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.7358 (mt0) REVERT: B 59 TYR cc_start: 0.9035 (OUTLIER) cc_final: 0.7880 (t80) REVERT: B 127 LYS cc_start: 0.8213 (OUTLIER) cc_final: 0.7564 (mmtp) REVERT: B 146 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8593 (tp) REVERT: B 197 ARG cc_start: 0.8184 (mtp180) cc_final: 0.7940 (mtm110) REVERT: B 217 MET cc_start: 0.7721 (ppp) cc_final: 0.7401 (pmm) REVERT: B 340 ASN cc_start: 0.8476 (OUTLIER) cc_final: 0.8202 (m-40) REVERT: G 36 ASP cc_start: 0.8183 (m-30) cc_final: 0.7923 (m-30) REVERT: G 37 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8475 (mp) REVERT: R 232 LEU cc_start: 0.7231 (OUTLIER) cc_final: 0.6585 (mm) REVERT: R 303 MET cc_start: 0.7977 (mmt) cc_final: 0.7675 (tpt) REVERT: R 418 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6877 (pt0) REVERT: P 9 GLU cc_start: 0.7065 (OUTLIER) cc_final: 0.6605 (mp0) outliers start: 36 outliers final: 15 residues processed: 169 average time/residue: 1.5042 time to fit residues: 269.7692 Evaluate side-chains 156 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 131 time to evaluate : 1.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 127 LYS Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain G residue 37 LEU Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 113 THR Chi-restraints excluded: chain R residue 149 THR Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 232 LEU Chi-restraints excluded: chain R residue 272 ILE Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Chi-restraints excluded: chain P residue 9 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 112 optimal weight: 3.9990 chunk 85 optimal weight: 9.9990 chunk 59 optimal weight: 0.9980 chunk 12 optimal weight: 0.6980 chunk 54 optimal weight: 0.6980 chunk 76 optimal weight: 6.9990 chunk 114 optimal weight: 9.9990 chunk 120 optimal weight: 0.7980 chunk 108 optimal weight: 0.0030 chunk 32 optimal weight: 0.2980 chunk 100 optimal weight: 0.4980 overall best weight: 0.4390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN B 340 ASN ** R 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7775 moved from start: 0.2219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 10423 Z= 0.128 Angle : 0.456 4.977 14144 Z= 0.247 Chirality : 0.039 0.143 1564 Planarity : 0.004 0.061 1806 Dihedral : 4.412 31.145 1403 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 2.68 % Allowed : 17.45 % Favored : 79.87 % 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: 0.74 (0.24), residues: 1261 helix: 1.29 (0.23), residues: 526 sheet: 0.28 (0.33), residues: 222 loop : -0.12 (0.27), residues: 513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 82 HIS 0.002 0.000 HIS B 54 PHE 0.013 0.001 PHE A 212 TYR 0.019 0.001 TYR R 148 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 143 time to evaluate : 1.268 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.8054 (pptt) cc_final: 0.7504 (ptpt) REVERT: B 44 GLN cc_start: 0.7888 (OUTLIER) cc_final: 0.7485 (mt0) REVERT: B 46 ARG cc_start: 0.7565 (mmt-90) cc_final: 0.7342 (mmp80) REVERT: B 59 TYR cc_start: 0.9002 (OUTLIER) cc_final: 0.7791 (t80) REVERT: B 146 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8501 (tp) REVERT: B 217 MET cc_start: 0.7703 (ppp) cc_final: 0.7294 (pmm) REVERT: G 36 ASP cc_start: 0.8069 (m-30) cc_final: 0.7790 (m-30) REVERT: N 6 GLU cc_start: 0.8337 (mp0) cc_final: 0.8007 (mp0) REVERT: R 232 LEU cc_start: 0.7158 (tp) cc_final: 0.6535 (mm) REVERT: R 303 MET cc_start: 0.8019 (mmt) cc_final: 0.7759 (tpt) outliers start: 29 outliers final: 12 residues processed: 162 average time/residue: 1.4718 time to fit residues: 254.4935 Evaluate side-chains 144 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 129 time to evaluate : 1.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain N residue 125 THR Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 272 ILE Chi-restraints excluded: chain R residue 420 TRP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 68 optimal weight: 7.9990 chunk 1 optimal weight: 0.9980 chunk 89 optimal weight: 0.6980 chunk 49 optimal weight: 0.6980 chunk 103 optimal weight: 0.9990 chunk 83 optimal weight: 4.9990 chunk 0 optimal weight: 9.9990 chunk 61 optimal weight: 1.9990 chunk 108 optimal weight: 0.0770 chunk 30 optimal weight: 2.9990 chunk 40 optimal weight: 2.9990 overall best weight: 0.6940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN A 357 HIS B 340 ASN ** R 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 234 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.2337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 10423 Z= 0.143 Angle : 0.463 5.014 14144 Z= 0.250 Chirality : 0.040 0.162 1564 Planarity : 0.004 0.060 1806 Dihedral : 4.361 32.483 1403 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 2.49 % Allowed : 18.47 % Favored : 79.04 % 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: 0.92 (0.24), residues: 1261 helix: 1.45 (0.23), residues: 532 sheet: 0.36 (0.32), residues: 221 loop : -0.06 (0.27), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.002 0.001 HIS A 357 PHE 0.016 0.001 PHE A 212 TYR 0.021 0.001 TYR R 148 ARG 0.006 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 132 time to evaluate : 1.136 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.8054 (pptt) cc_final: 0.7517 (ptpt) REVERT: A 203 LEU cc_start: 0.4860 (OUTLIER) cc_final: 0.4366 (tt) REVERT: B 44 GLN cc_start: 0.7780 (OUTLIER) cc_final: 0.7352 (mt0) REVERT: B 59 TYR cc_start: 0.9018 (OUTLIER) cc_final: 0.7837 (t80) REVERT: B 146 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8526 (tp) REVERT: B 217 MET cc_start: 0.7708 (ppp) cc_final: 0.7288 (pmm) REVERT: B 340 ASN cc_start: 0.8364 (OUTLIER) cc_final: 0.8159 (m110) REVERT: G 36 ASP cc_start: 0.8078 (m-30) cc_final: 0.7813 (m-30) REVERT: R 232 LEU cc_start: 0.7113 (tp) cc_final: 0.6458 (mm) REVERT: R 303 MET cc_start: 0.8050 (mmt) cc_final: 0.7763 (tpt) REVERT: R 373 GLU cc_start: 0.6388 (OUTLIER) cc_final: 0.5986 (pt0) REVERT: R 418 GLU cc_start: 0.7101 (OUTLIER) cc_final: 0.6766 (pt0) REVERT: P 9 GLU cc_start: 0.7124 (OUTLIER) cc_final: 0.6625 (mp0) outliers start: 27 outliers final: 10 residues processed: 151 average time/residue: 1.4496 time to fit residues: 232.9579 Evaluate side-chains 148 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 130 time to evaluate : 1.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain N residue 113 THR Chi-restraints excluded: chain N residue 125 THR Chi-restraints excluded: chain R residue 148 TYR Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 373 GLU Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Chi-restraints excluded: chain P residue 9 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 108 optimal weight: 2.9990 chunk 23 optimal weight: 1.9990 chunk 70 optimal weight: 4.9990 chunk 29 optimal weight: 0.8980 chunk 120 optimal weight: 3.9990 chunk 100 optimal weight: 3.9990 chunk 55 optimal weight: 0.9980 chunk 10 optimal weight: 0.0770 chunk 40 optimal weight: 0.9980 chunk 63 optimal weight: 0.9990 chunk 116 optimal weight: 2.9990 overall best weight: 0.7940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN A 357 HIS B 340 ASN N 77 ASN ** R 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.2421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 10423 Z= 0.145 Angle : 0.456 5.178 14144 Z= 0.246 Chirality : 0.040 0.161 1564 Planarity : 0.004 0.059 1806 Dihedral : 4.308 33.187 1403 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.86 % Allowed : 18.28 % Favored : 78.86 % 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: 1.05 (0.24), residues: 1261 helix: 1.64 (0.24), residues: 529 sheet: 0.41 (0.32), residues: 221 loop : -0.07 (0.27), residues: 511 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.002 0.001 HIS A 362 PHE 0.014 0.001 PHE A 212 TYR 0.021 0.001 TYR R 148 ARG 0.007 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 134 time to evaluate : 1.268 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.8039 (pptt) cc_final: 0.7520 (ptpt) REVERT: A 203 LEU cc_start: 0.4850 (OUTLIER) cc_final: 0.4359 (tt) REVERT: B 44 GLN cc_start: 0.7768 (OUTLIER) cc_final: 0.7357 (mt0) REVERT: B 59 TYR cc_start: 0.9025 (OUTLIER) cc_final: 0.7796 (t80) REVERT: B 146 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8532 (tp) REVERT: B 217 MET cc_start: 0.7711 (ppp) cc_final: 0.7291 (pmm) REVERT: G 36 ASP cc_start: 0.8070 (m-30) cc_final: 0.7756 (m-30) REVERT: G 37 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8368 (mp) REVERT: R 123 LEU cc_start: 0.1944 (OUTLIER) cc_final: 0.1595 (pp) REVERT: R 303 MET cc_start: 0.8086 (mmt) cc_final: 0.7801 (tpt) REVERT: R 373 GLU cc_start: 0.6367 (OUTLIER) cc_final: 0.6053 (pt0) REVERT: P 9 GLU cc_start: 0.7047 (OUTLIER) cc_final: 0.6516 (mp0) outliers start: 31 outliers final: 15 residues processed: 154 average time/residue: 1.5240 time to fit residues: 249.1438 Evaluate side-chains 153 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 130 time to evaluate : 1.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 369 THR Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain G residue 37 LEU Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain N residue 113 THR Chi-restraints excluded: chain N residue 125 THR Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 148 TYR Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 272 ILE Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 373 GLU Chi-restraints excluded: chain R residue 420 TRP Chi-restraints excluded: chain P residue 9 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 13 optimal weight: 40.0000 chunk 68 optimal weight: 0.9990 chunk 88 optimal weight: 5.9990 chunk 101 optimal weight: 40.0000 chunk 67 optimal weight: 5.9990 chunk 120 optimal weight: 0.6980 chunk 75 optimal weight: 0.9980 chunk 73 optimal weight: 5.9990 chunk 55 optimal weight: 1.9990 chunk 74 optimal weight: 0.9990 chunk 48 optimal weight: 3.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 HIS B 340 ASN N 77 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.2427 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 10423 Z= 0.166 Angle : 0.477 6.300 14144 Z= 0.257 Chirality : 0.040 0.143 1564 Planarity : 0.004 0.058 1806 Dihedral : 4.380 34.681 1403 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 5.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 2.95 % Allowed : 18.19 % Favored : 78.86 % 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: 1.06 (0.24), residues: 1261 helix: 1.70 (0.23), residues: 529 sheet: 0.35 (0.33), residues: 216 loop : -0.09 (0.27), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 214 HIS 0.003 0.001 HIS A 362 PHE 0.014 0.001 PHE A 212 TYR 0.021 0.001 TYR R 148 ARG 0.007 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 132 time to evaluate : 1.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.5970 (tp30) cc_final: 0.5641 (tp30) REVERT: A 17 LYS cc_start: 0.8079 (pptt) cc_final: 0.7532 (ptpt) REVERT: A 203 LEU cc_start: 0.4846 (OUTLIER) cc_final: 0.4361 (tt) REVERT: B 44 GLN cc_start: 0.7734 (OUTLIER) cc_final: 0.7325 (mt0) REVERT: B 59 TYR cc_start: 0.9040 (OUTLIER) cc_final: 0.7804 (t80) REVERT: B 146 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8552 (tp) REVERT: B 217 MET cc_start: 0.7722 (ppp) cc_final: 0.7387 (pmm) REVERT: G 36 ASP cc_start: 0.8088 (m-30) cc_final: 0.7781 (m-30) REVERT: G 37 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8401 (mp) REVERT: R 123 LEU cc_start: 0.2029 (OUTLIER) cc_final: 0.1647 (pp) REVERT: R 292 GLU cc_start: 0.6958 (tt0) cc_final: 0.6435 (tp30) REVERT: R 303 MET cc_start: 0.7967 (mmt) cc_final: 0.7660 (tpt) REVERT: R 373 GLU cc_start: 0.6231 (OUTLIER) cc_final: 0.5927 (pt0) REVERT: R 376 ARG cc_start: 0.4905 (mmp80) cc_final: 0.4631 (mmp80) REVERT: R 407 ASN cc_start: 0.7805 (OUTLIER) cc_final: 0.7436 (m-40) REVERT: R 414 ARG cc_start: 0.6522 (mmp-170) cc_final: 0.6308 (mmp-170) outliers start: 32 outliers final: 16 residues processed: 156 average time/residue: 1.5679 time to fit residues: 259.4891 Evaluate side-chains 152 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 128 time to evaluate : 1.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 LYS Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 364 THR Chi-restraints excluded: chain A residue 369 THR Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain G residue 37 LEU Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain N residue 113 THR Chi-restraints excluded: chain N residue 125 THR Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 148 TYR Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 373 GLU Chi-restraints excluded: chain R residue 407 ASN Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 71 optimal weight: 2.9990 chunk 36 optimal weight: 0.0770 chunk 23 optimal weight: 0.0470 chunk 76 optimal weight: 7.9990 chunk 82 optimal weight: 0.0040 chunk 59 optimal weight: 1.9990 chunk 11 optimal weight: 6.9990 chunk 94 optimal weight: 0.0770 chunk 109 optimal weight: 5.9990 chunk 115 optimal weight: 4.9990 chunk 105 optimal weight: 6.9990 overall best weight: 0.4408 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 HIS N 77 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.2643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 10423 Z= 0.122 Angle : 0.437 5.328 14144 Z= 0.236 Chirality : 0.039 0.139 1564 Planarity : 0.003 0.059 1806 Dihedral : 4.114 34.095 1403 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 1.85 % Allowed : 19.48 % Favored : 78.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.24), residues: 1261 helix: 1.88 (0.23), residues: 529 sheet: 0.44 (0.33), residues: 216 loop : -0.04 (0.27), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.002 0.000 HIS A 357 PHE 0.014 0.001 PHE A 212 TYR 0.021 0.001 TYR R 148 ARG 0.007 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 136 time to evaluate : 1.282 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7984 (pptt) cc_final: 0.7474 (ptpt) REVERT: A 203 LEU cc_start: 0.4676 (OUTLIER) cc_final: 0.4190 (tt) REVERT: B 44 GLN cc_start: 0.7908 (OUTLIER) cc_final: 0.7526 (mt0) REVERT: B 59 TYR cc_start: 0.9013 (OUTLIER) cc_final: 0.7805 (t80) REVERT: B 146 LEU cc_start: 0.8821 (OUTLIER) cc_final: 0.8512 (tp) REVERT: B 217 MET cc_start: 0.7713 (ppp) cc_final: 0.7292 (pmm) REVERT: G 36 ASP cc_start: 0.8042 (m-30) cc_final: 0.7779 (m-30) REVERT: R 123 LEU cc_start: 0.2040 (OUTLIER) cc_final: 0.1645 (pp) REVERT: R 303 MET cc_start: 0.7980 (mmt) cc_final: 0.7773 (tpt) REVERT: R 376 ARG cc_start: 0.4929 (mmp80) cc_final: 0.4646 (mmp80) REVERT: R 407 ASN cc_start: 0.7797 (OUTLIER) cc_final: 0.7399 (t0) REVERT: R 418 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6694 (pt0) outliers start: 20 outliers final: 9 residues processed: 151 average time/residue: 1.4823 time to fit residues: 238.3967 Evaluate side-chains 143 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 127 time to evaluate : 1.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 407 ASN Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 112 optimal weight: 0.8980 chunk 115 optimal weight: 2.9990 chunk 67 optimal weight: 5.9990 chunk 48 optimal weight: 2.9990 chunk 88 optimal weight: 0.0970 chunk 34 optimal weight: 5.9990 chunk 101 optimal weight: 0.5980 chunk 106 optimal weight: 4.9990 chunk 111 optimal weight: 0.5980 chunk 73 optimal weight: 5.9990 chunk 118 optimal weight: 0.3980 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 HIS ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7768 moved from start: 0.2695 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 10423 Z= 0.126 Angle : 0.445 5.707 14144 Z= 0.239 Chirality : 0.039 0.138 1564 Planarity : 0.003 0.059 1806 Dihedral : 4.079 34.643 1403 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.75 % Allowed : 19.85 % Favored : 78.39 % 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: 1.32 (0.24), residues: 1261 helix: 1.95 (0.23), residues: 529 sheet: 0.50 (0.33), residues: 216 loop : -0.01 (0.27), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.002 0.001 HIS A 362 PHE 0.013 0.001 PHE A 212 TYR 0.022 0.001 TYR R 148 ARG 0.005 0.000 ARG A 20 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 128 time to evaluate : 1.267 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7989 (pptt) cc_final: 0.7470 (ptpt) REVERT: B 44 GLN cc_start: 0.7756 (OUTLIER) cc_final: 0.7353 (mt0) REVERT: B 59 TYR cc_start: 0.9012 (OUTLIER) cc_final: 0.7792 (t80) REVERT: B 146 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8524 (tp) REVERT: B 217 MET cc_start: 0.7718 (ppp) cc_final: 0.7298 (pmm) REVERT: G 36 ASP cc_start: 0.8044 (m-30) cc_final: 0.7730 (m-30) REVERT: R 123 LEU cc_start: 0.2044 (OUTLIER) cc_final: 0.1648 (pp) REVERT: R 376 ARG cc_start: 0.4946 (mmp80) cc_final: 0.4657 (mmp80) REVERT: R 407 ASN cc_start: 0.7864 (OUTLIER) cc_final: 0.7448 (t0) outliers start: 19 outliers final: 9 residues processed: 143 average time/residue: 1.5229 time to fit residues: 231.3559 Evaluate side-chains 140 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 126 time to evaluate : 1.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 407 ASN Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 72 optimal weight: 2.9990 chunk 56 optimal weight: 3.9990 chunk 82 optimal weight: 0.0670 chunk 124 optimal weight: 8.9990 chunk 114 optimal weight: 9.9990 chunk 99 optimal weight: 1.9990 chunk 10 optimal weight: 40.0000 chunk 76 optimal weight: 0.5980 chunk 60 optimal weight: 0.8980 chunk 78 optimal weight: 0.7980 chunk 105 optimal weight: 0.8980 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 HIS ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 ASN R 177 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7774 moved from start: 0.2741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 10423 Z= 0.132 Angle : 0.453 6.653 14144 Z= 0.243 Chirality : 0.039 0.139 1564 Planarity : 0.003 0.059 1806 Dihedral : 4.089 35.436 1403 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.66 % Allowed : 20.04 % Favored : 78.30 % 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: 1.37 (0.24), residues: 1261 helix: 2.05 (0.23), residues: 523 sheet: 0.50 (0.33), residues: 216 loop : -0.01 (0.27), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.002 0.001 HIS A 362 PHE 0.013 0.001 PHE A 212 TYR 0.022 0.001 TYR R 148 ARG 0.005 0.000 ARG A 20 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2522 Ramachandran restraints generated. 1261 Oldfield, 0 Emsley, 1261 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 131 time to evaluate : 1.188 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 17 LYS cc_start: 0.7987 (pptt) cc_final: 0.7464 (ptpt) REVERT: A 203 LEU cc_start: 0.4676 (OUTLIER) cc_final: 0.4197 (tt) REVERT: B 44 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.7356 (mt0) REVERT: B 59 TYR cc_start: 0.9018 (OUTLIER) cc_final: 0.7793 (t80) REVERT: B 134 ARG cc_start: 0.6940 (ptp-110) cc_final: 0.6732 (ptt-90) REVERT: B 146 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8545 (tp) REVERT: B 217 MET cc_start: 0.7783 (ppp) cc_final: 0.7354 (pmm) REVERT: G 36 ASP cc_start: 0.8046 (m-30) cc_final: 0.7768 (m-30) REVERT: R 123 LEU cc_start: 0.2061 (OUTLIER) cc_final: 0.1656 (pp) REVERT: R 373 GLU cc_start: 0.6236 (OUTLIER) cc_final: 0.5952 (pt0) REVERT: R 376 ARG cc_start: 0.5009 (mmp80) cc_final: 0.4713 (mmp80) REVERT: R 407 ASN cc_start: 0.7842 (OUTLIER) cc_final: 0.7478 (t0) REVERT: R 410 GLN cc_start: 0.7909 (mt0) cc_final: 0.7617 (mt0) REVERT: R 414 ARG cc_start: 0.6528 (mmp-170) cc_final: 0.5529 (mmt90) outliers start: 18 outliers final: 9 residues processed: 146 average time/residue: 1.4852 time to fit residues: 230.4868 Evaluate side-chains 148 residues out of total 1114 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 132 time to evaluate : 1.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 203 LEU Chi-restraints excluded: chain A residue 327 GLU Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 136 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain N residue 96 CYS Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 226 CYS Chi-restraints excluded: chain R residue 365 VAL Chi-restraints excluded: chain R residue 373 GLU Chi-restraints excluded: chain R residue 407 ASN Chi-restraints excluded: chain R residue 418 GLU Chi-restraints excluded: chain R residue 420 TRP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 125 random chunks: chunk 30 optimal weight: 0.9990 chunk 91 optimal weight: 4.9990 chunk 14 optimal weight: 6.9990 chunk 27 optimal weight: 0.6980 chunk 99 optimal weight: 0.8980 chunk 41 optimal weight: 5.9990 chunk 101 optimal weight: 3.9990 chunk 12 optimal weight: 4.9990 chunk 18 optimal weight: 3.9990 chunk 87 optimal weight: 7.9990 chunk 5 optimal weight: 2.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 HIS ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 31 ASN N 77 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4181 r_free = 0.4181 target = 0.200279 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.112474 restraints weight = 9965.997| |-----------------------------------------------------------------------------| r_work (start): 0.3135 rms_B_bonded: 2.07 r_work: 0.2962 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2818 rms_B_bonded: 3.96 restraints_weight: 0.2500 r_work (final): 0.2818 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.2511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 10423 Z= 0.225 Angle : 0.514 6.348 14144 Z= 0.276 Chirality : 0.042 0.142 1564 Planarity : 0.004 0.056 1806 Dihedral : 4.456 37.072 1403 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.22 % Allowed : 19.58 % Favored : 78.21 % 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: 1.14 (0.24), residues: 1261 helix: 1.80 (0.23), residues: 530 sheet: 0.37 (0.33), residues: 216 loop : -0.09 (0.27), residues: 515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 339 HIS 0.005 0.001 HIS B 311 PHE 0.014 0.002 PHE A 212 TYR 0.022 0.002 TYR R 148 ARG 0.005 0.000 ARG A 20 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4676.23 seconds wall clock time: 83 minutes 37.84 seconds (5017.84 seconds total)