Starting phenix.real_space_refine on Sun Apr 7 02:00:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nsc_12564/04_2024/7nsc_12564.pdb" } resolution = 3.3 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= 0.002 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 62 5.16 5 C 5955 2.51 5 N 1607 2.21 5 O 1703 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 150": "NH1" <-> "NH2" Residue "A ARG 153": "NH1" <-> "NH2" Residue "A GLU 160": "OE1" <-> "OE2" Residue "A ASP 173": "OD1" <-> "OD2" Residue "A ARG 186": "NH1" <-> "NH2" Residue "A ASP 198": "OD1" <-> "OD2" Residue "A ARG 243": "NH1" <-> "NH2" Residue "A ASP 307": "OD1" <-> "OD2" Residue "A ASP 337": "OD1" <-> "OD2" Residue "E GLU 295": "OE1" <-> "OE2" Residue "E GLU 299": "OE1" <-> "OE2" Residue "E ASP 373": "OD1" <-> "OD2" Residue "E ARG 374": "NH1" <-> "NH2" Residue "E ARG 392": "NH1" <-> "NH2" Residue "E ARG 528": "NH1" <-> "NH2" Residue "E GLU 551": "OE1" <-> "OE2" Residue "E GLU 560": "OE1" <-> "OE2" Residue "E ARG 627": "NH1" <-> "NH2" Residue "E TYR 657": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 40": "OE1" <-> "OE2" Residue "H PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 71": "NH1" <-> "NH2" Residue "H GLU 92": "OE1" <-> "OE2" Residue "H ARG 169": "NH1" <-> "NH2" Residue "H GLU 184": "OE1" <-> "OE2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "D GLU 142": "OE1" <-> "OE2" Residue "D ASP 218": "OD1" <-> "OD2" Residue "D ARG 234": "NH1" <-> "NH2" Residue "D PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 270": "OE1" <-> "OE2" Residue "D GLU 298": "OE1" <-> "OE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 9327 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2065 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 2065 Classifications: {'peptide': 276} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 17, 'TRANS': 258} Chain breaks: 2 Unresolved non-hydrogen bonds: 85 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 71 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 55 Chain: "E" Number of atoms: 4631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 615, 4631 Classifications: {'peptide': 615} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 18, 'TRANS': 596} Chain breaks: 2 Unresolved non-hydrogen bonds: 194 Unresolved non-hydrogen angles: 231 Unresolved non-hydrogen dihedrals: 157 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 20, 'ASN:plan1': 5, 'ASP:plan': 8} Unresolved non-hydrogen planarities: 127 Chain: "H" Number of atoms: 1178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1178 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 5, 'TRANS': 152} Chain breaks: 1 Unresolved non-hydrogen bonds: 132 Unresolved non-hydrogen angles: 154 Unresolved non-hydrogen dihedrals: 110 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 9, 'ARG:plan': 6, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 76 Chain: "D" Number of atoms: 1453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1453 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 10, 'TRANS': 170} Chain breaks: 3 Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 19 Time building chain proxies: 5.70, per 1000 atoms: 0.61 Number of scatterers: 9327 At special positions: 0 Unit cell: (83.3, 136.85, 118.15, 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 62 16.00 O 1703 8.00 N 1607 7.00 C 5955 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=0, symmetry=0 Time building additional restraints: 3.63 Conformation dependent library (CDL) restraints added in 1.9 seconds 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2324 Finding SS restraints... Secondary structure from input PDB file: 62 helices and 3 sheets defined 55.0% alpha, 9.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.04 Creating SS restraints... Processing helix chain 'A' and resid 143 through 154 Processing helix chain 'A' and resid 338 through 356 removed outlier: 3.903A pdb=" N PHE A 356 " --> pdb=" O GLN A 352 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 379 Processing helix chain 'A' and resid 383 through 388 Processing helix chain 'A' and resid 696 through 713 removed outlier: 3.668A pdb=" N ALA A 700 " --> pdb=" O PRO A 696 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU A 708 " --> pdb=" O ALA A 704 " (cutoff:3.500A) Processing helix chain 'A' and resid 718 through 721 No H-bonds generated for 'chain 'A' and resid 718 through 721' Processing helix chain 'A' and resid 724 through 727 No H-bonds generated for 'chain 'A' and resid 724 through 727' Processing helix chain 'E' and resid 21 through 33 Processing helix chain 'E' and resid 37 through 43 Processing helix chain 'E' and resid 63 through 78 Processing helix chain 'E' and resid 81 through 90 removed outlier: 3.648A pdb=" N CYS E 90 " --> pdb=" O SER E 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 100 Processing helix chain 'E' and resid 105 through 120 Processing helix chain 'E' and resid 127 through 131 removed outlier: 4.272A pdb=" N THR E 131 " --> pdb=" O GLU E 127 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 127 through 131' Processing helix chain 'E' and resid 134 through 143 Processing helix chain 'E' and resid 147 through 161 Processing helix chain 'E' and resid 164 through 173 removed outlier: 3.556A pdb=" N HIS E 173 " --> pdb=" O ILE E 169 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 182 removed outlier: 4.669A pdb=" N HIS E 181 " --> pdb=" O GLN E 177 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LEU E 182 " --> pdb=" O ASN E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 188 through 202 Processing helix chain 'E' and resid 206 through 214 removed outlier: 3.817A pdb=" N THR E 211 " --> pdb=" O GLN E 207 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N ASN E 214 " --> pdb=" O MET E 210 " (cutoff:3.500A) Processing helix chain 'E' and resid 222 through 230 removed outlier: 3.815A pdb=" N VAL E 227 " --> pdb=" O PRO E 223 " (cutoff:3.500A) Processing helix chain 'E' and resid 236 through 252 Processing helix chain 'E' and resid 262 through 274 removed outlier: 3.911A pdb=" N THR E 266 " --> pdb=" O ILE E 262 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LEU E 267 " --> pdb=" O VAL E 263 " (cutoff:3.500A) Proline residue: E 268 - end of helix removed outlier: 3.965A pdb=" N CYS E 274 " --> pdb=" O LEU E 270 " (cutoff:3.500A) Processing helix chain 'E' and resid 280 through 293 removed outlier: 3.825A pdb=" N GLU E 285 " --> pdb=" O GLU E 281 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA E 287 " --> pdb=" O ARG E 283 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 306 removed outlier: 3.766A pdb=" N ILE E 306 " --> pdb=" O ARG E 302 " (cutoff:3.500A) Processing helix chain 'E' and resid 310 through 317 Processing helix chain 'E' and resid 334 through 338 Processing helix chain 'E' and resid 340 through 355 removed outlier: 4.102A pdb=" N ARG E 344 " --> pdb=" O ALA E 340 " (cutoff:3.500A) Processing helix chain 'E' and resid 359 through 367 Processing helix chain 'E' and resid 371 through 379 Processing helix chain 'E' and resid 384 through 398 removed outlier: 4.347A pdb=" N ALA E 389 " --> pdb=" O LYS E 385 " (cutoff:3.500A) Processing helix chain 'E' and resid 401 through 411 removed outlier: 4.608A pdb=" N PHE E 408 " --> pdb=" O LEU E 404 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLN E 409 " --> pdb=" O ARG E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 422 removed outlier: 3.794A pdb=" N MET E 418 " --> pdb=" O TRP E 414 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LYS E 419 " --> pdb=" O LYS E 415 " (cutoff:3.500A) Processing helix chain 'E' and resid 426 through 439 removed outlier: 4.066A pdb=" N VAL E 431 " --> pdb=" O GLU E 427 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET E 435 " --> pdb=" O VAL E 431 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU E 436 " --> pdb=" O ALA E 432 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS E 437 " --> pdb=" O SER E 433 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ASN E 438 " --> pdb=" O SER E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 446 through 452 removed outlier: 4.512A pdb=" N ILE E 450 " --> pdb=" O SER E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 464 removed outlier: 3.679A pdb=" N THR E 463 " --> pdb=" O LEU E 459 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N GLN E 464 " --> pdb=" O CYS E 460 " (cutoff:3.500A) Processing helix chain 'E' and resid 468 through 482 removed outlier: 4.774A pdb=" N ASN E 473 " --> pdb=" O ALA E 469 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU E 478 " --> pdb=" O GLY E 474 " (cutoff:3.500A) Processing helix chain 'E' and resid 487 through 496 removed outlier: 4.847A pdb=" N ASP E 492 " --> pdb=" O LYS E 488 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 506 Processing helix chain 'E' and resid 511 through 525 removed outlier: 3.804A pdb=" N LEU E 525 " --> pdb=" O LEU E 521 " (cutoff:3.500A) Processing helix chain 'E' and resid 528 through 538 removed outlier: 3.604A pdb=" N ASP E 532 " --> pdb=" O ARG E 528 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR E 537 " --> pdb=" O LYS E 533 " (cutoff:3.500A) Processing helix chain 'E' and resid 540 through 551 removed outlier: 3.816A pdb=" N GLN E 544 " --> pdb=" O LYS E 540 " (cutoff:3.500A) Processing helix chain 'E' and resid 556 through 571 Processing helix chain 'E' and resid 575 through 581 removed outlier: 3.767A pdb=" N ILE E 579 " --> pdb=" O ALA E 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 583 through 592 Processing helix chain 'E' and resid 598 through 611 removed outlier: 3.763A pdb=" N CYS E 607 " --> pdb=" O ALA E 603 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE E 608 " --> pdb=" O ALA E 604 " (cutoff:3.500A) Processing helix chain 'E' and resid 619 through 629 removed outlier: 3.967A pdb=" N MET E 629 " --> pdb=" O LYS E 625 " (cutoff:3.500A) Processing helix chain 'E' and resid 631 through 639 Processing helix chain 'E' and resid 645 through 656 Processing helix chain 'H' and resid 27 through 38 Processing helix chain 'H' and resid 44 through 52 removed outlier: 3.871A pdb=" N LYS H 48 " --> pdb=" O GLU H 44 " (cutoff:3.500A) Processing helix chain 'H' and resid 60 through 63 No H-bonds generated for 'chain 'H' and resid 60 through 63' Processing helix chain 'H' and resid 65 through 75 Processing helix chain 'H' and resid 79 through 87 Processing helix chain 'H' and resid 92 through 96 removed outlier: 5.089A pdb=" N THR H 96 " --> pdb=" O GLU H 92 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 92 through 96' Processing helix chain 'H' and resid 98 through 114 Processing helix chain 'H' and resid 166 through 183 Processing helix chain 'H' and resid 191 through 209 removed outlier: 4.164A pdb=" N LYS H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) Processing helix chain 'H' and resid 216 through 219 No H-bonds generated for 'chain 'H' and resid 216 through 219' Processing helix chain 'D' and resid 195 through 204 removed outlier: 3.888A pdb=" N LYS D 204 " --> pdb=" O LYS D 200 " (cutoff:3.500A) Processing helix chain 'D' and resid 209 through 214 Processing helix chain 'D' and resid 222 through 227 removed outlier: 3.935A pdb=" N ASN D 227 " --> pdb=" O GLU D 223 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 173 through 175 removed outlier: 5.760A pdb=" N ASP A 173 " --> pdb=" O ARG A 203 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N SER A 201 " --> pdb=" O PHE A 175 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 200 through 203 current: chain 'A' and resid 314 through 319 removed outlier: 6.714A pdb=" N TYR A 229 " --> pdb=" O GLN A 319 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N HIS A 250 " --> pdb=" O ALA A 236 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N SER A 251 " --> pdb=" O SER A 264 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 177 through 181 removed outlier: 4.696A pdb=" N ARG A 186 " --> pdb=" O SER A 181 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N GLU A 323 " --> pdb=" O TYR A 189 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASP A 279 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N VAL A 280 " --> pdb=" O ASN A 297 " (cutoff:3.500A) removed outlier: 8.019A pdb=" N ASN A 290 " --> pdb=" O ASP A 307 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 126 through 133 removed outlier: 3.801A pdb=" N SER D 126 " --> pdb=" O LEU D 145 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N CYS D 156 " --> pdb=" O GLN D 146 " (cutoff:3.500A) removed outlier: 7.991A pdb=" N THR D 172 " --> pdb=" O LEU D 240 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LEU D 240 " --> pdb=" O THR D 172 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N PHE D 174 " --> pdb=" O GLN D 238 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ARG D 234 " --> pdb=" O GLU D 178 " (cutoff:3.500A) removed outlier: 8.376A pdb=" N ASP D 229 " --> pdb=" O LYS D 264 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLU D 237 " --> pdb=" O GLY D 256 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N GLY D 256 " --> pdb=" O GLU D 237 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER D 268 " --> pdb=" O GLN D 263 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N ALA D 267 " --> pdb=" O HIS D 288 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N GLN D 282 " --> pdb=" O TYR D 273 " (cutoff:3.500A) 464 hydrogen bonds defined for protein. 1383 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.70 Time building geometry restraints manager: 3.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.30: 1519 1.30 - 1.43: 2422 1.43 - 1.56: 5480 1.56 - 1.68: 0 1.68 - 1.81: 97 Bond restraints: 9518 Sorted by residual: bond pdb=" C TYR A 254 " pdb=" O TYR A 254 " ideal model delta sigma weight residual 1.236 1.175 0.061 1.14e-02 7.69e+03 2.82e+01 bond pdb=" N TYR A 727 " pdb=" CA TYR A 727 " ideal model delta sigma weight residual 1.457 1.389 0.068 1.29e-02 6.01e+03 2.81e+01 bond pdb=" CA TYR A 727 " pdb=" C TYR A 727 " ideal model delta sigma weight residual 1.523 1.482 0.041 1.34e-02 5.57e+03 9.28e+00 bond pdb=" CG TYR A 254 " pdb=" CD1 TYR A 254 " ideal model delta sigma weight residual 1.389 1.338 0.051 2.10e-02 2.27e+03 5.96e+00 bond pdb=" CE2 TYR A 254 " pdb=" CZ TYR A 254 " ideal model delta sigma weight residual 1.378 1.321 0.057 2.40e-02 1.74e+03 5.72e+00 ... (remaining 9513 not shown) Histogram of bond angle deviations from ideal: 98.48 - 105.61: 197 105.61 - 112.74: 5139 112.74 - 119.87: 3117 119.87 - 127.01: 4368 127.01 - 134.14: 112 Bond angle restraints: 12933 Sorted by residual: angle pdb=" N HIS E 181 " pdb=" CA HIS E 181 " pdb=" C HIS E 181 " ideal model delta sigma weight residual 114.56 106.20 8.36 1.27e+00 6.20e-01 4.33e+01 angle pdb=" CA ASP A 726 " pdb=" C ASP A 726 " pdb=" N TYR A 727 " ideal model delta sigma weight residual 118.08 112.46 5.62 1.30e+00 5.92e-01 1.87e+01 angle pdb=" O GLY A 253 " pdb=" C GLY A 253 " pdb=" N TYR A 254 " ideal model delta sigma weight residual 123.54 126.90 -3.36 9.20e-01 1.18e+00 1.33e+01 angle pdb=" CA HIS E 181 " pdb=" C HIS E 181 " pdb=" N LEU E 182 " ideal model delta sigma weight residual 119.26 115.12 4.14 1.14e+00 7.69e-01 1.32e+01 angle pdb=" O ASP A 726 " pdb=" C ASP A 726 " pdb=" N TYR A 727 " ideal model delta sigma weight residual 122.39 127.03 -4.64 1.30e+00 5.92e-01 1.27e+01 ... (remaining 12928 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.59: 5079 17.59 - 35.17: 495 35.17 - 52.76: 102 52.76 - 70.34: 15 70.34 - 87.93: 4 Dihedral angle restraints: 5695 sinusoidal: 2107 harmonic: 3588 Sorted by residual: dihedral pdb=" CA ASP E 316 " pdb=" C ASP E 316 " pdb=" N TYR E 317 " pdb=" CA TYR E 317 " ideal model delta harmonic sigma weight residual 180.00 154.11 25.89 0 5.00e+00 4.00e-02 2.68e+01 dihedral pdb=" CA MET H 73 " pdb=" C MET H 73 " pdb=" N ILE H 74 " pdb=" CA ILE H 74 " ideal model delta harmonic sigma weight residual 180.00 157.36 22.64 0 5.00e+00 4.00e-02 2.05e+01 dihedral pdb=" CA LEU H 89 " pdb=" C LEU H 89 " pdb=" N HIS H 90 " pdb=" CA HIS H 90 " ideal model delta harmonic sigma weight residual 180.00 -159.53 -20.47 0 5.00e+00 4.00e-02 1.68e+01 ... (remaining 5692 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 984 0.038 - 0.076: 411 0.076 - 0.113: 91 0.113 - 0.151: 19 0.151 - 0.189: 1 Chirality restraints: 1506 Sorted by residual: chirality pdb=" CG LEU H 164 " pdb=" CB LEU H 164 " pdb=" CD1 LEU H 164 " pdb=" CD2 LEU H 164 " both_signs ideal model delta sigma weight residual False -2.59 -2.40 -0.19 2.00e-01 2.50e+01 8.91e-01 chirality pdb=" CG LEU A 318 " pdb=" CB LEU A 318 " pdb=" CD1 LEU A 318 " pdb=" CD2 LEU A 318 " both_signs ideal model delta sigma weight residual False -2.59 -2.44 -0.15 2.00e-01 2.50e+01 5.62e-01 chirality pdb=" CB ILE A 232 " pdb=" CA ILE A 232 " pdb=" CG1 ILE A 232 " pdb=" CG2 ILE A 232 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 4.91e-01 ... (remaining 1503 not shown) Planarity restraints: 1648 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR E 317 " 0.023 2.00e-02 2.50e+03 1.71e-02 5.82e+00 pdb=" CG TYR E 317 " -0.041 2.00e-02 2.50e+03 pdb=" CD1 TYR E 317 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 TYR E 317 " 0.003 2.00e-02 2.50e+03 pdb=" CE1 TYR E 317 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR E 317 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR E 317 " -0.000 2.00e-02 2.50e+03 pdb=" OH TYR E 317 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO A 695 " 0.037 5.00e-02 4.00e+02 5.74e-02 5.27e+00 pdb=" N PRO A 696 " -0.099 5.00e-02 4.00e+02 pdb=" CA PRO A 696 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO A 696 " 0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASP A 726 " -0.010 2.00e-02 2.50e+03 2.13e-02 4.53e+00 pdb=" C ASP A 726 " 0.037 2.00e-02 2.50e+03 pdb=" O ASP A 726 " -0.014 2.00e-02 2.50e+03 pdb=" N TYR A 727 " -0.013 2.00e-02 2.50e+03 ... (remaining 1645 not shown) Histogram of nonbonded interaction distances: 1.73 - 2.37: 22 2.37 - 3.00: 5071 3.00 - 3.63: 13713 3.63 - 4.27: 20345 4.27 - 4.90: 34848 Nonbonded interactions: 73999 Sorted by model distance: nonbonded pdb=" NE2 GLN A 350 " pdb=" OH TYR A 727 " model vdw 1.732 2.520 nonbonded pdb=" OE1 GLU A 344 " pdb=" NH1 ARG E 232 " model vdw 2.212 2.520 nonbonded pdb=" O SER E 526 " pdb=" OG1 THR E 527 " model vdw 2.228 2.440 nonbonded pdb=" O ALA E 352 " pdb=" OG SER E 396 " model vdw 2.231 2.440 nonbonded pdb=" O HIS E 595 " pdb=" NE2 GLN E 601 " model vdw 2.231 2.520 ... (remaining 73994 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: 2.120 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: 9.180 Check model and map are aligned: 0.140 Set scattering table: 0.080 Process input model: 28.380 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7906 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 9518 Z= 0.317 Angle : 0.705 8.786 12933 Z= 0.383 Chirality : 0.042 0.189 1506 Planarity : 0.004 0.057 1648 Dihedral : 14.497 87.927 3371 Min Nonbonded Distance : 1.732 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.29 % Favored : 91.71 % Rotamer: Outliers : 0.10 % Allowed : 0.62 % Favored : 99.27 % 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: -1.46 (0.24), residues: 1206 helix: 0.05 (0.20), residues: 677 sheet: -0.78 (0.46), residues: 140 loop : -2.83 (0.28), residues: 389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 345 HIS 0.012 0.001 HIS A 188 PHE 0.017 0.002 PHE D 186 TYR 0.041 0.002 TYR E 317 ARG 0.004 0.000 ARG E 399 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 142 time to evaluate : 1.012 Fit side-chains REVERT: A 727 TYR cc_start: 0.5753 (OUTLIER) cc_final: 0.5149 (m-10) REVERT: D 149 ASP cc_start: 0.6918 (p0) cc_final: 0.6208 (p0) outliers start: 1 outliers final: 0 residues processed: 143 average time/residue: 0.1860 time to fit residues: 38.8207 Evaluate side-chains 122 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 121 time to evaluate : 1.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 727 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 102 optimal weight: 0.0030 chunk 91 optimal weight: 0.0870 chunk 50 optimal weight: 0.8980 chunk 31 optimal weight: 1.9990 chunk 61 optimal weight: 0.0980 chunk 48 optimal weight: 0.9990 chunk 94 optimal weight: 0.9990 chunk 36 optimal weight: 0.0020 chunk 57 optimal weight: 0.5980 chunk 70 optimal weight: 0.5980 chunk 109 optimal weight: 0.9990 overall best weight: 0.1576 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS A 350 GLN A 380 HIS ** E 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 HIS ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.0764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 9518 Z= 0.141 Angle : 0.548 7.431 12933 Z= 0.280 Chirality : 0.038 0.136 1506 Planarity : 0.003 0.050 1648 Dihedral : 4.617 30.899 1311 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.13 % Favored : 92.87 % Rotamer: Outliers : 1.04 % Allowed : 8.63 % Favored : 90.33 % 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: -0.93 (0.25), residues: 1206 helix: 0.54 (0.21), residues: 674 sheet: -0.46 (0.46), residues: 138 loop : -2.73 (0.28), residues: 394 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 365 HIS 0.004 0.001 HIS A 188 PHE 0.021 0.001 PHE H 42 TYR 0.019 0.001 TYR E 317 ARG 0.003 0.000 ARG E 272 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 135 time to evaluate : 1.014 Fit side-chains REVERT: E 89 ASP cc_start: 0.8502 (m-30) cc_final: 0.8289 (m-30) REVERT: D 218 ASP cc_start: 0.7216 (m-30) cc_final: 0.6975 (m-30) outliers start: 10 outliers final: 7 residues processed: 139 average time/residue: 0.1941 time to fit residues: 39.1760 Evaluate side-chains 133 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 126 time to evaluate : 1.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 146 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 61 optimal weight: 3.9990 chunk 34 optimal weight: 0.6980 chunk 91 optimal weight: 0.6980 chunk 74 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 chunk 110 optimal weight: 1.9990 chunk 118 optimal weight: 0.9990 chunk 98 optimal weight: 0.9990 chunk 109 optimal weight: 2.9990 chunk 37 optimal weight: 1.9990 chunk 88 optimal weight: 3.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 167 GLN ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.0778 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9518 Z= 0.219 Angle : 0.559 6.192 12933 Z= 0.286 Chirality : 0.039 0.135 1506 Planarity : 0.004 0.049 1648 Dihedral : 4.444 20.116 1309 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 7.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.97 % Favored : 93.03 % Rotamer: Outliers : 1.46 % Allowed : 11.33 % Favored : 87.21 % 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: -0.84 (0.25), residues: 1206 helix: 0.62 (0.21), residues: 680 sheet: -0.44 (0.46), residues: 138 loop : -2.75 (0.28), residues: 388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 345 HIS 0.011 0.001 HIS A 188 PHE 0.014 0.001 PHE E 318 TYR 0.016 0.001 TYR E 317 ARG 0.003 0.000 ARG E 272 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 126 time to evaluate : 1.146 Fit side-chains REVERT: A 376 TYR cc_start: 0.8074 (t80) cc_final: 0.7422 (t80) REVERT: D 149 ASP cc_start: 0.6977 (p0) cc_final: 0.6621 (p0) REVERT: D 218 ASP cc_start: 0.7239 (m-30) cc_final: 0.6998 (m-30) outliers start: 14 outliers final: 10 residues processed: 134 average time/residue: 0.1937 time to fit residues: 38.1701 Evaluate side-chains 132 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 122 time to evaluate : 1.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain E residue 117 THR Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 108 optimal weight: 3.9990 chunk 82 optimal weight: 2.9990 chunk 57 optimal weight: 0.9990 chunk 12 optimal weight: 1.9990 chunk 52 optimal weight: 0.6980 chunk 73 optimal weight: 4.9990 chunk 110 optimal weight: 0.9980 chunk 116 optimal weight: 1.9990 chunk 104 optimal weight: 0.7980 chunk 31 optimal weight: 1.9990 chunk 97 optimal weight: 4.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 203 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7916 moved from start: 0.0849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 9518 Z= 0.272 Angle : 0.595 11.436 12933 Z= 0.302 Chirality : 0.040 0.137 1506 Planarity : 0.004 0.051 1648 Dihedral : 4.545 20.010 1309 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.88 % Favored : 92.12 % Rotamer: Outliers : 2.29 % Allowed : 14.76 % Favored : 82.95 % 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: -0.86 (0.25), residues: 1206 helix: 0.61 (0.21), residues: 679 sheet: -0.55 (0.46), residues: 140 loop : -2.72 (0.28), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 345 HIS 0.005 0.001 HIS E 181 PHE 0.016 0.002 PHE E 318 TYR 0.019 0.002 TYR A 376 ARG 0.005 0.000 ARG E 627 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 125 time to evaluate : 1.094 Fit side-chains REVERT: E 367 GLU cc_start: 0.7479 (tp30) cc_final: 0.7260 (mm-30) REVERT: E 548 LEU cc_start: 0.8090 (mt) cc_final: 0.7678 (mp) REVERT: H 73 MET cc_start: 0.8438 (OUTLIER) cc_final: 0.8057 (ptp) REVERT: D 149 ASP cc_start: 0.7116 (p0) cc_final: 0.6706 (p0) REVERT: D 152 ASN cc_start: 0.7875 (m110) cc_final: 0.7636 (m110) outliers start: 22 outliers final: 12 residues processed: 141 average time/residue: 0.1961 time to fit residues: 41.2073 Evaluate side-chains 133 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 120 time to evaluate : 0.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 410 ASP Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 221 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 66 optimal weight: 0.3980 chunk 1 optimal weight: 0.6980 chunk 87 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 99 optimal weight: 3.9990 chunk 80 optimal weight: 0.9990 chunk 0 optimal weight: 0.5980 chunk 59 optimal weight: 0.8980 chunk 104 optimal weight: 2.9990 chunk 29 optimal weight: 8.9990 chunk 39 optimal weight: 1.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS E 181 HIS ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 282 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.0982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 9518 Z= 0.206 Angle : 0.562 10.561 12933 Z= 0.283 Chirality : 0.039 0.168 1506 Planarity : 0.003 0.047 1648 Dihedral : 4.423 21.712 1309 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.13 % Favored : 92.87 % Rotamer: Outliers : 2.81 % Allowed : 15.70 % Favored : 81.50 % 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: -0.72 (0.25), residues: 1206 helix: 0.73 (0.21), residues: 679 sheet: -0.46 (0.46), residues: 140 loop : -2.68 (0.28), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 345 HIS 0.004 0.001 HIS E 181 PHE 0.013 0.001 PHE E 318 TYR 0.011 0.001 TYR E 317 ARG 0.005 0.000 ARG E 627 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 122 time to evaluate : 1.044 Fit side-chains REVERT: E 367 GLU cc_start: 0.7462 (tp30) cc_final: 0.7236 (mm-30) REVERT: E 548 LEU cc_start: 0.8049 (mt) cc_final: 0.7630 (mp) REVERT: H 73 MET cc_start: 0.8433 (OUTLIER) cc_final: 0.8049 (ptp) REVERT: D 149 ASP cc_start: 0.7115 (p0) cc_final: 0.6670 (p0) REVERT: D 152 ASN cc_start: 0.7830 (m110) cc_final: 0.7595 (m110) outliers start: 27 outliers final: 19 residues processed: 144 average time/residue: 0.1798 time to fit residues: 38.5724 Evaluate side-chains 140 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 120 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain E residue 117 THR Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 397 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain H residue 218 ASP Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 105 optimal weight: 0.6980 chunk 23 optimal weight: 0.0980 chunk 68 optimal weight: 1.9990 chunk 28 optimal weight: 0.3980 chunk 117 optimal weight: 1.9990 chunk 97 optimal weight: 2.9990 chunk 54 optimal weight: 2.9990 chunk 9 optimal weight: 3.9990 chunk 38 optimal weight: 2.9990 chunk 61 optimal weight: 1.9990 chunk 112 optimal weight: 1.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 240 ASN ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 282 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.1005 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 9518 Z= 0.263 Angle : 0.589 10.645 12933 Z= 0.297 Chirality : 0.040 0.176 1506 Planarity : 0.004 0.047 1648 Dihedral : 4.494 21.622 1309 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.71 % Favored : 92.29 % Rotamer: Outliers : 2.91 % Allowed : 17.05 % Favored : 80.04 % 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: -0.74 (0.25), residues: 1206 helix: 0.68 (0.21), residues: 679 sheet: -0.42 (0.46), residues: 140 loop : -2.65 (0.29), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 345 HIS 0.003 0.001 HIS A 332 PHE 0.017 0.002 PHE E 318 TYR 0.017 0.001 TYR D 230 ARG 0.004 0.000 ARG E 627 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 118 time to evaluate : 1.067 Fit side-chains REVERT: A 337 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7389 (p0) REVERT: E 548 LEU cc_start: 0.8081 (mt) cc_final: 0.7662 (mp) REVERT: H 73 MET cc_start: 0.8570 (OUTLIER) cc_final: 0.8195 (ptp) outliers start: 28 outliers final: 22 residues processed: 141 average time/residue: 0.1704 time to fit residues: 35.8342 Evaluate side-chains 142 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 118 time to evaluate : 0.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 410 ASP Chi-restraints excluded: chain E residue 470 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain H residue 33 ILE Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain H residue 218 ASP Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 173 THR Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 13 optimal weight: 1.9990 chunk 66 optimal weight: 0.7980 chunk 85 optimal weight: 0.9990 chunk 98 optimal weight: 1.9990 chunk 65 optimal weight: 3.9990 chunk 116 optimal weight: 1.9990 chunk 72 optimal weight: 0.0970 chunk 71 optimal weight: 0.8980 chunk 53 optimal weight: 0.9990 chunk 46 optimal weight: 0.9990 chunk 69 optimal weight: 1.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 ASN D 282 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7891 moved from start: 0.1084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9518 Z= 0.212 Angle : 0.561 10.761 12933 Z= 0.283 Chirality : 0.039 0.185 1506 Planarity : 0.003 0.046 1648 Dihedral : 4.390 21.224 1309 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 3.22 % Allowed : 17.36 % Favored : 79.42 % 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: -0.63 (0.25), residues: 1206 helix: 0.76 (0.21), residues: 681 sheet: -0.33 (0.46), residues: 140 loop : -2.63 (0.29), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 345 HIS 0.007 0.001 HIS E 181 PHE 0.013 0.001 PHE E 318 TYR 0.017 0.001 TYR D 230 ARG 0.004 0.000 ARG E 627 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 121 time to evaluate : 1.021 Fit side-chains REVERT: A 337 ASP cc_start: 0.7665 (OUTLIER) cc_final: 0.7316 (p0) REVERT: E 548 LEU cc_start: 0.8047 (mt) cc_final: 0.7657 (mp) REVERT: H 73 MET cc_start: 0.8548 (OUTLIER) cc_final: 0.8142 (ptp) outliers start: 31 outliers final: 24 residues processed: 146 average time/residue: 0.1774 time to fit residues: 38.7332 Evaluate side-chains 144 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 118 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain A residue 340 ASP Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 410 ASP Chi-restraints excluded: chain E residue 470 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain E residue 626 LEU Chi-restraints excluded: chain H residue 33 ILE Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain H residue 218 ASP Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 282 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 35 optimal weight: 1.9990 chunk 22 optimal weight: 0.7980 chunk 74 optimal weight: 0.7980 chunk 79 optimal weight: 0.0270 chunk 57 optimal weight: 0.9990 chunk 10 optimal weight: 5.9990 chunk 91 optimal weight: 0.0070 chunk 106 optimal weight: 3.9990 chunk 111 optimal weight: 0.9990 chunk 101 optimal weight: 0.9990 chunk 108 optimal weight: 0.7980 overall best weight: 0.4856 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 HIS ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 282 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7861 moved from start: 0.1202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 9518 Z= 0.172 Angle : 0.546 11.779 12933 Z= 0.276 Chirality : 0.039 0.173 1506 Planarity : 0.003 0.045 1648 Dihedral : 4.262 20.646 1309 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.13 % Favored : 92.87 % Rotamer: Outliers : 3.43 % Allowed : 17.15 % Favored : 79.42 % 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: -0.50 (0.25), residues: 1206 helix: 0.88 (0.21), residues: 679 sheet: -0.23 (0.46), residues: 140 loop : -2.60 (0.29), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 345 HIS 0.006 0.001 HIS E 181 PHE 0.011 0.001 PHE E 318 TYR 0.019 0.001 TYR D 230 ARG 0.003 0.000 ARG E 272 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 120 time to evaluate : 0.982 Fit side-chains REVERT: E 548 LEU cc_start: 0.8049 (mt) cc_final: 0.7646 (mp) REVERT: H 73 MET cc_start: 0.8565 (OUTLIER) cc_final: 0.8151 (ptp) REVERT: D 149 ASP cc_start: 0.6849 (p0) cc_final: 0.6518 (p0) outliers start: 33 outliers final: 21 residues processed: 145 average time/residue: 0.1749 time to fit residues: 37.9160 Evaluate side-chains 139 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 117 time to evaluate : 1.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 340 ASP Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain E residue 78 MET Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 397 LEU Chi-restraints excluded: chain E residue 470 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain E residue 626 LEU Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 111 optimal weight: 1.9990 chunk 65 optimal weight: 1.9990 chunk 47 optimal weight: 0.8980 chunk 85 optimal weight: 0.0270 chunk 33 optimal weight: 0.3980 chunk 98 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 chunk 108 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 114 optimal weight: 1.9990 chunk 70 optimal weight: 0.5980 overall best weight: 0.7840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.1206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9518 Z= 0.216 Angle : 0.564 12.613 12933 Z= 0.284 Chirality : 0.039 0.176 1506 Planarity : 0.003 0.045 1648 Dihedral : 4.290 20.391 1309 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.30 % Favored : 92.70 % Rotamer: Outliers : 2.81 % Allowed : 17.46 % Favored : 79.73 % 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: -0.51 (0.25), residues: 1206 helix: 0.84 (0.21), residues: 681 sheet: -0.21 (0.46), residues: 140 loop : -2.57 (0.29), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 345 HIS 0.005 0.001 HIS E 181 PHE 0.014 0.001 PHE E 318 TYR 0.019 0.001 TYR D 230 ARG 0.003 0.000 ARG E 272 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 119 time to evaluate : 1.082 Fit side-chains REVERT: A 337 ASP cc_start: 0.7598 (OUTLIER) cc_final: 0.7272 (p0) REVERT: E 548 LEU cc_start: 0.8073 (mt) cc_final: 0.7665 (mp) REVERT: H 73 MET cc_start: 0.8568 (OUTLIER) cc_final: 0.8162 (ptp) REVERT: D 149 ASP cc_start: 0.6924 (p0) cc_final: 0.6651 (p0) outliers start: 27 outliers final: 24 residues processed: 140 average time/residue: 0.1851 time to fit residues: 38.5296 Evaluate side-chains 144 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 118 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 ILE Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 257 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 337 ASP Chi-restraints excluded: chain A residue 340 ASP Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain E residue 78 MET Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 397 LEU Chi-restraints excluded: chain E residue 451 LEU Chi-restraints excluded: chain E residue 470 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain E residue 626 LEU Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain H residue 218 ASP Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 141 VAL Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 54 optimal weight: 0.5980 chunk 79 optimal weight: 0.0870 chunk 120 optimal weight: 0.0070 chunk 110 optimal weight: 0.7980 chunk 95 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 74 optimal weight: 0.6980 chunk 58 optimal weight: 1.9990 chunk 76 optimal weight: 4.9990 chunk 102 optimal weight: 2.9990 chunk 29 optimal weight: 0.9990 overall best weight: 0.4376 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 30 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7838 moved from start: 0.1375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 9518 Z= 0.160 Angle : 0.540 13.003 12933 Z= 0.270 Chirality : 0.038 0.170 1506 Planarity : 0.003 0.044 1648 Dihedral : 4.131 19.987 1309 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.97 % Favored : 93.03 % Rotamer: Outliers : 2.81 % Allowed : 17.67 % Favored : 79.52 % 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: -0.36 (0.25), residues: 1206 helix: 0.96 (0.21), residues: 684 sheet: -0.10 (0.46), residues: 141 loop : -2.55 (0.29), residues: 381 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 365 HIS 0.005 0.001 HIS E 181 PHE 0.010 0.001 PHE E 318 TYR 0.020 0.001 TYR D 230 ARG 0.003 0.000 ARG E 627 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2412 Ramachandran restraints generated. 1206 Oldfield, 0 Emsley, 1206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 122 time to evaluate : 1.092 Fit side-chains REVERT: A 167 ARG cc_start: 0.6229 (mtt90) cc_final: 0.5949 (mtt90) REVERT: E 548 LEU cc_start: 0.8039 (mt) cc_final: 0.7672 (mp) REVERT: H 73 MET cc_start: 0.8527 (OUTLIER) cc_final: 0.8121 (ptp) outliers start: 27 outliers final: 22 residues processed: 142 average time/residue: 0.1898 time to fit residues: 39.5584 Evaluate side-chains 138 residues out of total 1082 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 115 time to evaluate : 1.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 248 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 340 ASP Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain E residue 78 MET Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 183 LEU Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 397 LEU Chi-restraints excluded: chain E residue 451 LEU Chi-restraints excluded: chain E residue 470 LEU Chi-restraints excluded: chain E residue 511 LEU Chi-restraints excluded: chain E residue 605 MET Chi-restraints excluded: chain E residue 626 LEU Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 211 VAL Chi-restraints excluded: chain D residue 137 ASN Chi-restraints excluded: chain D residue 146 GLN Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 173 THR Chi-restraints excluded: chain D residue 221 ASP Chi-restraints excluded: chain D residue 231 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 88 optimal weight: 4.9990 chunk 14 optimal weight: 0.6980 chunk 26 optimal weight: 0.0470 chunk 96 optimal weight: 0.7980 chunk 40 optimal weight: 0.0170 chunk 98 optimal weight: 4.9990 chunk 12 optimal weight: 1.9990 chunk 17 optimal weight: 0.4980 chunk 84 optimal weight: 0.0970 chunk 5 optimal weight: 0.0020 chunk 69 optimal weight: 0.0870 overall best weight: 0.0500 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 30 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.140503 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.122528 restraints weight = 14110.845| |-----------------------------------------------------------------------------| r_work (start): 0.3517 rms_B_bonded: 1.87 r_work: 0.3429 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3309 rms_B_bonded: 4.25 restraints_weight: 0.2500 r_work (final): 0.3309 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7934 moved from start: 0.1797 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 9518 Z= 0.129 Angle : 0.519 12.841 12933 Z= 0.258 Chirality : 0.037 0.176 1506 Planarity : 0.003 0.042 1648 Dihedral : 3.842 18.551 1309 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.80 % Favored : 94.20 % Rotamer: Outliers : 2.08 % Allowed : 18.50 % Favored : 79.42 % 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: -0.16 (0.25), residues: 1206 helix: 1.11 (0.21), residues: 687 sheet: 0.26 (0.47), residues: 140 loop : -2.61 (0.29), residues: 379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 365 HIS 0.007 0.001 HIS A 188 PHE 0.011 0.001 PHE A 217 TYR 0.018 0.001 TYR D 230 ARG 0.004 0.000 ARG E 374 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2204.59 seconds wall clock time: 40 minutes 48.39 seconds (2448.39 seconds total)