Starting phenix.real_space_refine on Thu Feb 5 14:38:54 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163_neut.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9vlq_65163/02_2026/9vlq_65163.map" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.004 sd= 0.016 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: 6 Type Number sf(0) Gaussians P 7 5.49 5 Mg 1 5.21 5 S 71 5.16 5 C 11237 2.51 5 N 3124 2.21 5 O 3198 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 17638 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 6028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 759, 6028 Classifications: {'peptide': 759} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 27, 'TRANS': 731} Chain breaks: 3 Chain: "B" Number of atoms: 5633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 748, 5633 Classifications: {'peptide': 748} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 57, 'TRANS': 687} Chain: "C" Number of atoms: 5849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 762, 5849 Classifications: {'peptide': 762} Link IDs: {'PCIS': 1, 'PTRANS': 52, 'TRANS': 708} Chain breaks: 4 Chain: "X" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 100 Classifications: {'DNA': 5} Link IDs: {'rna3p': 4} Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 3.99, per 1000 atoms: 0.23 Number of scatterers: 17638 At special positions: 0 Unit cell: (110.04, 115.92, 203.28, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 71 16.00 P 7 15.00 Mg 1 11.99 O 3198 8.00 N 3124 7.00 C 11237 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS B 466 " - pdb=" SG CYS B 469 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.84 Conformation dependent library (CDL) restraints added in 1.6 seconds 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4230 Finding SS restraints... Secondary structure from input PDB file: 106 helices and 19 sheets defined 49.2% alpha, 10.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.98 Creating SS restraints... Processing helix chain 'A' and resid 32 through 45 removed outlier: 3.841A pdb=" N PHE A 36 " --> pdb=" O ARG A 32 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N THR A 40 " --> pdb=" O PHE A 36 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N SER A 41 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N HIS A 43 " --> pdb=" O PHE A 39 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL A 45 " --> pdb=" O SER A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 57 Processing helix chain 'A' and resid 67 through 77 removed outlier: 4.141A pdb=" N PHE A 71 " --> pdb=" O HIS A 67 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL A 74 " --> pdb=" O TRP A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 83 removed outlier: 3.624A pdb=" N GLY A 82 " --> pdb=" O SER A 79 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU A 83 " --> pdb=" O PRO A 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 79 through 83' Processing helix chain 'A' and resid 102 through 114 removed outlier: 3.625A pdb=" N VAL A 107 " --> pdb=" O LYS A 103 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLN A 108 " --> pdb=" O SER A 104 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N THR A 109 " --> pdb=" O THR A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 137 removed outlier: 3.656A pdb=" N ALA A 136 " --> pdb=" O LYS A 132 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 150 removed outlier: 3.949A pdb=" N PHE A 149 " --> pdb=" O ILE A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 157 removed outlier: 3.597A pdb=" N VAL A 156 " --> pdb=" O GLY A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 185 removed outlier: 3.569A pdb=" N LEU A 177 " --> pdb=" O SER A 173 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 200 removed outlier: 4.304A pdb=" N ASP A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N SER A 200 " --> pdb=" O ALA A 196 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 220 removed outlier: 3.505A pdb=" N LEU A 215 " --> pdb=" O ALA A 211 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ARG A 217 " --> pdb=" O ALA A 213 " (cutoff:3.500A) Processing helix chain 'A' and resid 224 through 229 removed outlier: 4.396A pdb=" N LEU A 229 " --> pdb=" O ALA A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 234 removed outlier: 3.525A pdb=" N HIS A 234 " --> pdb=" O PRO A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 238 through 242 removed outlier: 3.523A pdb=" N ARG A 242 " --> pdb=" O ALA A 239 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 254 Processing helix chain 'A' and resid 255 through 256 No H-bonds generated for 'chain 'A' and resid 255 through 256' Processing helix chain 'A' and resid 257 through 274 removed outlier: 3.632A pdb=" N VAL A 263 " --> pdb=" O LEU A 259 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 280 Processing helix chain 'A' and resid 316 through 324 Processing helix chain 'A' and resid 324 through 332 removed outlier: 3.629A pdb=" N ARG A 328 " --> pdb=" O ASN A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 348 through 352 Processing helix chain 'A' and resid 365 through 373 removed outlier: 3.726A pdb=" N MET A 369 " --> pdb=" O THR A 365 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N PHE A 371 " --> pdb=" O GLU A 367 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL A 372 " --> pdb=" O HIS A 368 " (cutoff:3.500A) Processing helix chain 'A' and resid 374 through 376 No H-bonds generated for 'chain 'A' and resid 374 through 376' Processing helix chain 'A' and resid 378 through 384 Processing helix chain 'A' and resid 397 through 415 removed outlier: 3.519A pdb=" N ALA A 403 " --> pdb=" O LYS A 399 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TYR A 404 " --> pdb=" O GLU A 400 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL A 414 " --> pdb=" O ALA A 410 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR A 415 " --> pdb=" O TYR A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 432 through 443 removed outlier: 5.020A pdb=" N GLU A 438 " --> pdb=" O LYS A 434 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG A 441 " --> pdb=" O ASP A 437 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N THR A 443 " --> pdb=" O TYR A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 449 through 457 removed outlier: 3.619A pdb=" N TRP A 453 " --> pdb=" O THR A 449 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU A 454 " --> pdb=" O ILE A 450 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N THR A 455 " --> pdb=" O GLU A 451 " (cutoff:3.500A) Processing helix chain 'A' and resid 457 through 462 removed outlier: 4.372A pdb=" N THR A 462 " --> pdb=" O ALA A 458 " (cutoff:3.500A) Processing helix chain 'A' and resid 516 through 527 removed outlier: 3.834A pdb=" N PHE A 520 " --> pdb=" O THR A 516 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL A 523 " --> pdb=" O ALA A 519 " (cutoff:3.500A) Processing helix chain 'A' and resid 527 through 533 Processing helix chain 'A' and resid 544 through 552 removed outlier: 3.727A pdb=" N GLY A 552 " --> pdb=" O LEU A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 554 through 562 Processing helix chain 'A' and resid 566 through 585 removed outlier: 3.666A pdb=" N ARG A 570 " --> pdb=" O ASP A 566 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLU A 579 " --> pdb=" O ALA A 575 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA A 582 " --> pdb=" O GLY A 578 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU A 585 " --> pdb=" O THR A 581 " (cutoff:3.500A) Processing helix chain 'A' and resid 660 through 685 removed outlier: 4.508A pdb=" N GLN A 665 " --> pdb=" O ALA A 661 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU A 680 " --> pdb=" O ARG A 676 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLU A 682 " --> pdb=" O ARG A 678 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU A 683 " --> pdb=" O ILE A 679 " (cutoff:3.500A) Processing helix chain 'A' and resid 738 through 745 removed outlier: 3.684A pdb=" N GLU A 742 " --> pdb=" O ALA A 738 " (cutoff:3.500A) Processing helix chain 'A' and resid 751 through 759 removed outlier: 3.501A pdb=" N LEU A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU A 758 " --> pdb=" O GLU A 754 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA A 759 " --> pdb=" O LEU A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 831 through 839 Processing helix chain 'A' and resid 853 through 857 removed outlier: 3.823A pdb=" N GLU A 857 " --> pdb=" O PRO A 854 " (cutoff:3.500A) Processing helix chain 'A' and resid 871 through 875 removed outlier: 3.937A pdb=" N ASP A 875 " --> pdb=" O ALA A 872 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 65 Processing helix chain 'B' and resid 70 through 81 Processing helix chain 'B' and resid 94 through 113 removed outlier: 3.692A pdb=" N GLU B 110 " --> pdb=" O LEU B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 161 through 172 removed outlier: 3.642A pdb=" N GLU B 171 " --> pdb=" O ALA B 167 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N HIS B 172 " --> pdb=" O ARG B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 188 removed outlier: 3.830A pdb=" N ILE B 185 " --> pdb=" O ARG B 181 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG B 186 " --> pdb=" O LEU B 182 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASP B 187 " --> pdb=" O ALA B 183 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N THR B 188 " --> pdb=" O ALA B 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 192 removed outlier: 3.769A pdb=" N ALA B 192 " --> pdb=" O PRO B 189 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 189 through 192' Processing helix chain 'B' and resid 225 through 229 removed outlier: 3.792A pdb=" N ASP B 228 " --> pdb=" O ALA B 225 " (cutoff:3.500A) Processing helix chain 'B' and resid 267 through 283 removed outlier: 3.566A pdb=" N LEU B 271 " --> pdb=" O SER B 267 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TRP B 278 " --> pdb=" O LEU B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 297 through 301 removed outlier: 3.874A pdb=" N GLU B 301 " --> pdb=" O PRO B 298 " (cutoff:3.500A) Processing helix chain 'B' and resid 326 through 328 No H-bonds generated for 'chain 'B' and resid 326 through 328' Processing helix chain 'B' and resid 329 through 343 Processing helix chain 'B' and resid 347 through 352 Processing helix chain 'B' and resid 353 through 356 removed outlier: 3.959A pdb=" N VAL B 356 " --> pdb=" O ALA B 353 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 353 through 356' Processing helix chain 'B' and resid 358 through 360 No H-bonds generated for 'chain 'B' and resid 358 through 360' Processing helix chain 'B' and resid 361 through 371 removed outlier: 3.793A pdb=" N GLY B 371 " --> pdb=" O SER B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 383 removed outlier: 3.567A pdb=" N GLU B 379 " --> pdb=" O PRO B 375 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ALA B 380 " --> pdb=" O ALA B 376 " (cutoff:3.500A) Processing helix chain 'B' and resid 412 through 422 removed outlier: 3.633A pdb=" N ALA B 420 " --> pdb=" O GLN B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 425 through 431 removed outlier: 4.280A pdb=" N ASP B 431 " --> pdb=" O SER B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 435 through 448 removed outlier: 3.845A pdb=" N ARG B 440 " --> pdb=" O THR B 436 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N LEU B 441 " --> pdb=" O GLY B 437 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASP B 442 " --> pdb=" O LEU B 438 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA B 443 " --> pdb=" O ALA B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 451 through 460 removed outlier: 4.080A pdb=" N GLY B 455 " --> pdb=" O GLU B 451 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA B 456 " --> pdb=" O PRO B 452 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG B 460 " --> pdb=" O ALA B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 461 through 466 removed outlier: 3.877A pdb=" N CYS B 466 " --> pdb=" O VAL B 462 " (cutoff:3.500A) Processing helix chain 'B' and resid 469 through 494 removed outlier: 3.614A pdb=" N SER B 493 " --> pdb=" O GLU B 489 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL B 494 " --> pdb=" O THR B 490 " (cutoff:3.500A) Processing helix chain 'B' and resid 516 through 542 removed outlier: 3.880A pdb=" N ALA B 520 " --> pdb=" O ASP B 516 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLY B 522 " --> pdb=" O ASP B 518 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLY B 536 " --> pdb=" O GLU B 532 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL B 538 " --> pdb=" O ALA B 534 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU B 539 " --> pdb=" O VAL B 535 " (cutoff:3.500A) Processing helix chain 'B' and resid 588 through 607 removed outlier: 3.559A pdb=" N THR B 592 " --> pdb=" O GLY B 588 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY B 596 " --> pdb=" O THR B 592 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ARG B 604 " --> pdb=" O ASP B 600 " (cutoff:3.500A) Processing helix chain 'B' and resid 617 through 637 removed outlier: 3.531A pdb=" N LEU B 632 " --> pdb=" O ALA B 628 " (cutoff:3.500A) Processing helix chain 'B' and resid 638 through 640 No H-bonds generated for 'chain 'B' and resid 638 through 640' Processing helix chain 'B' and resid 660 through 666 Processing helix chain 'B' and resid 667 through 673 removed outlier: 3.939A pdb=" N ALA B 672 " --> pdb=" O LEU B 669 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLU B 673 " --> pdb=" O LEU B 670 " (cutoff:3.500A) Processing helix chain 'B' and resid 695 through 697 No H-bonds generated for 'chain 'B' and resid 695 through 697' Processing helix chain 'B' and resid 707 through 731 Processing helix chain 'B' and resid 740 through 745 Processing helix chain 'C' and resid 29 through 39 removed outlier: 3.785A pdb=" N LEU C 38 " --> pdb=" O SER C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 66 through 78 removed outlier: 3.503A pdb=" N LEU C 77 " --> pdb=" O GLU C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 120 through 134 removed outlier: 3.801A pdb=" N VAL C 124 " --> pdb=" O ARG C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 145 removed outlier: 3.663A pdb=" N ILE C 142 " --> pdb=" O GLN C 138 " (cutoff:3.500A) Processing helix chain 'C' and resid 148 through 155 removed outlier: 3.923A pdb=" N LEU C 154 " --> pdb=" O ALA C 150 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N HIS C 155 " --> pdb=" O THR C 151 " (cutoff:3.500A) Processing helix chain 'C' and resid 156 through 168 removed outlier: 3.967A pdb=" N ASN C 167 " --> pdb=" O THR C 163 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 209 removed outlier: 3.533A pdb=" N HIS C 209 " --> pdb=" O LEU C 205 " (cutoff:3.500A) Processing helix chain 'C' and resid 209 through 221 removed outlier: 3.525A pdb=" N VAL C 213 " --> pdb=" O HIS C 209 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG C 218 " --> pdb=" O LEU C 214 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG C 219 " --> pdb=" O ALA C 215 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA C 220 " --> pdb=" O ALA C 216 " (cutoff:3.500A) Processing helix chain 'C' and resid 227 through 235 Processing helix chain 'C' and resid 238 through 250 removed outlier: 4.648A pdb=" N THR C 246 " --> pdb=" O LEU C 242 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG C 247 " --> pdb=" O VAL C 243 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU C 250 " --> pdb=" O THR C 246 " (cutoff:3.500A) Processing helix chain 'C' and resid 251 through 257 removed outlier: 4.235A pdb=" N ARG C 255 " --> pdb=" O LEU C 251 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU C 256 " --> pdb=" O GLN C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 258 through 262 removed outlier: 3.702A pdb=" N ALA C 261 " --> pdb=" O GLY C 258 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N THR C 262 " --> pdb=" O ALA C 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 258 through 262' Processing helix chain 'C' and resid 264 through 274 removed outlier: 3.507A pdb=" N ILE C 268 " --> pdb=" O ASP C 264 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR C 274 " --> pdb=" O ASP C 270 " (cutoff:3.500A) Processing helix chain 'C' and resid 287 through 291 removed outlier: 3.571A pdb=" N SER C 290 " --> pdb=" O SER C 287 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU C 291 " --> pdb=" O ALA C 288 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 287 through 291' Processing helix chain 'C' and resid 293 through 304 Processing helix chain 'C' and resid 305 through 312 removed outlier: 3.629A pdb=" N ARG C 308 " --> pdb=" O GLN C 305 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N GLY C 309 " --> pdb=" O TYR C 306 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N ALA C 310 " --> pdb=" O ALA C 307 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ALA C 311 " --> pdb=" O ARG C 308 " (cutoff:3.500A) Processing helix chain 'C' and resid 314 through 331 removed outlier: 4.124A pdb=" N GLU C 320 " --> pdb=" O PRO C 316 " (cutoff:3.500A) Processing helix chain 'C' and resid 333 through 338 Processing helix chain 'C' and resid 339 through 341 No H-bonds generated for 'chain 'C' and resid 339 through 341' Processing helix chain 'C' and resid 347 through 361 removed outlier: 4.363A pdb=" N THR C 353 " --> pdb=" O ARG C 349 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE C 355 " --> pdb=" O PHE C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 376 Processing helix chain 'C' and resid 391 through 403 Processing helix chain 'C' and resid 409 through 418 removed outlier: 3.593A pdb=" N TYR C 413 " --> pdb=" O ASN C 409 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N VAL C 418 " --> pdb=" O VAL C 414 " (cutoff:3.500A) Processing helix chain 'C' and resid 427 through 438 removed outlier: 3.530A pdb=" N THR C 438 " --> pdb=" O LEU C 434 " (cutoff:3.500A) Processing helix chain 'C' and resid 456 through 472 Processing helix chain 'C' and resid 499 through 510 Processing helix chain 'C' and resid 519 through 525 removed outlier: 4.169A pdb=" N LEU C 523 " --> pdb=" O ALA C 519 " (cutoff:3.500A) Processing helix chain 'C' and resid 554 through 560 removed outlier: 3.519A pdb=" N ILE C 558 " --> pdb=" O ASP C 554 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 575 Processing helix chain 'C' and resid 578 through 593 Processing helix chain 'C' and resid 603 through 608 Processing helix chain 'C' and resid 638 through 661 Processing helix chain 'C' and resid 776 through 793 Processing helix chain 'C' and resid 795 through 802 Processing helix chain 'C' and resid 852 through 860 removed outlier: 3.668A pdb=" N HIS C 860 " --> pdb=" O PHE C 856 " (cutoff:3.500A) Processing helix chain 'C' and resid 861 through 866 removed outlier: 6.003A pdb=" N ARG C 864 " --> pdb=" O ALA C 861 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE C 866 " --> pdb=" O PRO C 863 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 91 through 92 removed outlier: 6.864A pdb=" N ALA A 91 " --> pdb=" O LEU A 286 " (cutoff:3.500A) removed outlier: 7.904A pdb=" N CYS A 288 " --> pdb=" O ALA A 91 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP A 249 " --> pdb=" O THR A 119 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASN A 143 " --> pdb=" O VAL A 118 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 94 through 97 removed outlier: 3.678A pdb=" N PHE A 340 " --> pdb=" O THR A 96 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 392 through 394 removed outlier: 5.848A pdb=" N THR A 392 " --> pdb=" O ALA A 822 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 422 through 424 removed outlier: 3.656A pdb=" N PHE A 423 " --> pdb=" O TYR A 494 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR A 494 " --> pdb=" O PHE A 423 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 488 through 489 removed outlier: 4.616A pdb=" N LEU A 428 " --> pdb=" O ALA A 798 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA A 798 " --> pdb=" O LEU A 428 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N PHE A 430 " --> pdb=" O ILE A 796 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE A 796 " --> pdb=" O PHE A 430 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 706 through 707 removed outlier: 5.613A pdb=" N VAL A 765 " --> pdb=" O MET A 729 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N TYR A 731 " --> pdb=" O TYR A 763 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N TYR A 763 " --> pdb=" O TYR A 731 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N VAL A 764 " --> pdb=" O VAL A 776 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N VAL A 775 " --> pdb=" O VAL A 510 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N VAL A 510 " --> pdb=" O VAL A 775 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU A 716 " --> pdb=" O VAL A 510 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 706 through 707 removed outlier: 6.198A pdb=" N ASP A 724 " --> pdb=" O VAL A 502 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N VAL A 502 " --> pdb=" O ASP A 724 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 47 through 56 removed outlier: 3.517A pdb=" N ALA B 51 " --> pdb=" O VAL B 35 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL B 55 " --> pdb=" O PHE B 31 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N PHE B 31 " --> pdb=" O VAL B 55 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N TYR B 30 " --> pdb=" O TRP B 22 " (cutoff:3.500A) removed outlier: 8.864A pdb=" N TRP B 22 " --> pdb=" O TYR B 30 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N HIS B 32 " --> pdb=" O ALA B 20 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ALA B 20 " --> pdb=" O HIS B 32 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N LEU B 34 " --> pdb=" O LEU B 18 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N LEU B 18 " --> pdb=" O LEU B 34 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N TYR B 36 " --> pdb=" O ILE B 16 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ILE B 16 " --> pdb=" O TYR B 36 " (cutoff:3.500A) removed outlier: 7.707A pdb=" N VAL B 38 " --> pdb=" O SER B 14 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 149 through 150 Processing sheet with id=AB1, first strand: chain 'B' and resid 154 through 157 removed outlier: 3.811A pdb=" N SER B 196 " --> pdb=" O ASN B 157 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 231 through 237 removed outlier: 3.678A pdb=" N VAL B 235 " --> pdb=" O ALA B 248 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL B 246 " --> pdb=" O LEU B 237 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 295 through 296 Processing sheet with id=AB4, first strand: chain 'B' and resid 398 through 400 removed outlier: 3.834A pdb=" N ALA B 561 " --> pdb=" O VAL B 400 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 497 through 501 removed outlier: 6.609A pdb=" N TRP B 507 " --> pdb=" O CYS B 499 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLY B 501 " --> pdb=" O ALA B 505 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ALA B 505 " --> pdb=" O GLY B 501 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY B 508 " --> pdb=" O ALA B 406 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA B 406 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLY B 556 " --> pdb=" O ARG B 407 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N CYS B 409 " --> pdb=" O LEU B 554 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N LEU B 554 " --> pdb=" O CYS B 409 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 648 through 650 removed outlier: 3.649A pdb=" N VAL B 648 " --> pdb=" O VAL B 679 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG B 677 " --> pdb=" O VAL B 650 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 49 through 55 removed outlier: 4.851A pdb=" N ILE C 50 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ALA C 25 " --> pdb=" O ILE C 50 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N VAL C 20 " --> pdb=" O THR C 92 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N CYS C 94 " --> pdb=" O VAL C 20 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA C 22 " --> pdb=" O CYS C 94 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N LEU C 96 " --> pdb=" O ALA C 22 " (cutoff:3.500A) removed outlier: 9.328A pdb=" N TYR C 24 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N LEU C 95 " --> pdb=" O PRO C 112 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 421 through 425 removed outlier: 3.572A pdb=" N SER C 886 " --> pdb=" O ARG C 421 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N THR C 423 " --> pdb=" O LEU C 884 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LEU C 884 " --> pdb=" O THR C 423 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N LEU C 425 " --> pdb=" O ARG C 882 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N ARG C 882 " --> pdb=" O LEU C 425 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL C 773 " --> pdb=" O LEU C 884 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N SER C 886 " --> pdb=" O VAL C 773 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 451 through 455 removed outlier: 6.885A pdb=" N CYS C 451 " --> pdb=" O ALA C 551 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N VAL C 535 " --> pdb=" O ILE C 615 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 626 through 629 removed outlier: 4.098A pdb=" N PHE C 675 " --> pdb=" O VAL C 843 " (cutoff:3.500A) 707 hydrogen bonds defined for protein. 2004 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: 3.10 Time building geometry restraints manager: 2.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 5868 1.34 - 1.47: 4550 1.47 - 1.61: 7555 1.61 - 1.74: 7 1.74 - 1.87: 100 Bond restraints: 18080 Sorted by residual: bond pdb=" CA CYS A 106 " pdb=" C CYS A 106 " ideal model delta sigma weight residual 1.524 1.480 0.044 1.44e-02 4.82e+03 9.16e+00 bond pdb=" CA LYS A 103 " pdb=" C LYS A 103 " ideal model delta sigma weight residual 1.524 1.490 0.034 1.24e-02 6.50e+03 7.57e+00 bond pdb=" C CYS A 106 " pdb=" N VAL A 107 " ideal model delta sigma weight residual 1.335 1.308 0.028 1.23e-02 6.61e+03 5.07e+00 bond pdb=" CA GLU A 315 " pdb=" C GLU A 315 " ideal model delta sigma weight residual 1.528 1.504 0.024 1.07e-02 8.73e+03 4.95e+00 bond pdb=" N LYS A 103 " pdb=" CA LYS A 103 " ideal model delta sigma weight residual 1.459 1.437 0.022 1.17e-02 7.31e+03 3.43e+00 ... (remaining 18075 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 24360 1.87 - 3.74: 263 3.74 - 5.61: 46 5.61 - 7.48: 8 7.48 - 9.35: 1 Bond angle restraints: 24678 Sorted by residual: angle pdb=" N LYS A 103 " pdb=" CA LYS A 103 " pdb=" C LYS A 103 " ideal model delta sigma weight residual 110.97 106.44 4.53 1.09e+00 8.42e-01 1.73e+01 angle pdb=" CA CYS B 469 " pdb=" CB CYS B 469 " pdb=" SG CYS B 469 " ideal model delta sigma weight residual 114.40 123.75 -9.35 2.30e+00 1.89e-01 1.65e+01 angle pdb=" N GLY A 102 " pdb=" CA GLY A 102 " pdb=" C GLY A 102 " ideal model delta sigma weight residual 115.08 119.79 -4.71 1.54e+00 4.22e-01 9.36e+00 angle pdb=" N PHE A 544 " pdb=" CA PHE A 544 " pdb=" C PHE A 544 " ideal model delta sigma weight residual 114.62 111.18 3.44 1.14e+00 7.69e-01 9.11e+00 angle pdb=" OG1 THR A 295 " pdb=" CB THR A 295 " pdb=" CG2 THR A 295 " ideal model delta sigma weight residual 109.30 103.28 6.02 2.00e+00 2.50e-01 9.05e+00 ... (remaining 24673 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.75: 9622 17.75 - 35.49: 854 35.49 - 53.24: 183 53.24 - 70.99: 45 70.99 - 88.73: 14 Dihedral angle restraints: 10718 sinusoidal: 4152 harmonic: 6566 Sorted by residual: dihedral pdb=" CA PRO A 692 " pdb=" C PRO A 692 " pdb=" N PHE A 693 " pdb=" CA PHE A 693 " ideal model delta harmonic sigma weight residual 180.00 155.07 24.93 0 5.00e+00 4.00e-02 2.49e+01 dihedral pdb=" CA CYS B 466 " pdb=" C CYS B 466 " pdb=" N ASN B 467 " pdb=" CA ASN B 467 " ideal model delta harmonic sigma weight residual 180.00 155.20 24.80 0 5.00e+00 4.00e-02 2.46e+01 dihedral pdb=" CA THR A 462 " pdb=" C THR A 462 " pdb=" N ASN A 463 " pdb=" CA ASN A 463 " ideal model delta harmonic sigma weight residual 180.00 161.32 18.68 0 5.00e+00 4.00e-02 1.40e+01 ... (remaining 10715 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 1936 0.034 - 0.068: 606 0.068 - 0.102: 178 0.102 - 0.136: 67 0.136 - 0.169: 4 Chirality restraints: 2791 Sorted by residual: chirality pdb=" CB THR A 659 " pdb=" CA THR A 659 " pdb=" OG1 THR A 659 " pdb=" CG2 THR A 659 " both_signs ideal model delta sigma weight residual False 2.55 2.72 -0.17 2.00e-01 2.50e+01 7.18e-01 chirality pdb=" CB THR A 295 " pdb=" CA THR A 295 " pdb=" OG1 THR A 295 " pdb=" CG2 THR A 295 " both_signs ideal model delta sigma weight residual False 2.55 2.72 -0.17 2.00e-01 2.50e+01 7.04e-01 chirality pdb=" CB ILE A 549 " pdb=" CA ILE A 549 " pdb=" CG1 ILE A 549 " pdb=" CG2 ILE A 549 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.16 2.00e-01 2.50e+01 6.72e-01 ... (remaining 2788 not shown) Planarity restraints: 3195 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA C 770 " 0.042 5.00e-02 4.00e+02 6.44e-02 6.63e+00 pdb=" N PRO C 771 " -0.111 5.00e-02 4.00e+02 pdb=" CA PRO C 771 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO C 771 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA A 691 " 0.036 5.00e-02 4.00e+02 5.37e-02 4.61e+00 pdb=" N PRO A 692 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO A 692 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 692 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A 875 " 0.031 5.00e-02 4.00e+02 4.64e-02 3.45e+00 pdb=" N PRO A 876 " -0.080 5.00e-02 4.00e+02 pdb=" CA PRO A 876 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 876 " 0.026 5.00e-02 4.00e+02 ... (remaining 3192 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 186 2.63 - 3.20: 15452 3.20 - 3.76: 27551 3.76 - 4.33: 36276 4.33 - 4.90: 59871 Nonbonded interactions: 139336 Sorted by model distance: nonbonded pdb=" O3B ADP A 901 " pdb="MG MG A 902 " model vdw 2.061 2.170 nonbonded pdb=" OG1 THR C 21 " pdb=" NH2 ARG C 255 " model vdw 2.248 3.120 nonbonded pdb=" OG1 THR A 532 " pdb=" OE1 GLN A 533 " model vdw 2.250 3.040 nonbonded pdb=" O1B ADP A 901 " pdb="MG MG A 902 " model vdw 2.255 2.170 nonbonded pdb=" NH2 ARG A 123 " pdb=" OP2 DT X 3 " model vdw 2.265 3.120 ... (remaining 139331 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 8.920 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: 0.020 Extract box with map and model: 0.330 Check model and map are aligned: 0.050 Set scattering table: 0.050 Process input model: 18.710 Find NCS groups from input model: 0.140 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7165 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 : 0.002 0.057 18081 Z= 0.110 Angle : 0.489 9.352 24680 Z= 0.250 Chirality : 0.039 0.169 2791 Planarity : 0.004 0.064 3195 Dihedral : 14.597 88.734 6485 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.27 % Favored : 93.73 % Rotamer: Outliers : 0.50 % Allowed : 0.28 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.55 (0.18), residues: 2249 helix: 0.62 (0.19), residues: 846 sheet: -0.64 (0.33), residues: 286 loop : -1.02 (0.20), residues: 1117 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 32 TYR 0.020 0.001 TYR A 439 PHE 0.023 0.001 PHE A 673 TRP 0.007 0.001 TRP B 348 HIS 0.002 0.000 HIS C 885 Details of bonding type rmsd covalent geometry : bond 0.00208 (18080) covalent geometry : angle 0.48517 (24678) SS BOND : bond 0.00493 ( 1) SS BOND : angle 6.61060 ( 2) hydrogen bonds : bond 0.26626 ( 706) hydrogen bonds : angle 7.57268 ( 2004) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 266 time to evaluate : 0.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 369 MET cc_start: 0.7586 (mtt) cc_final: 0.7361 (mtt) REVERT: A 559 PHE cc_start: 0.6416 (OUTLIER) cc_final: 0.6188 (t80) REVERT: A 580 LEU cc_start: 0.8618 (mt) cc_final: 0.8345 (mt) REVERT: A 713 ARG cc_start: 0.6893 (mmm-85) cc_final: 0.6605 (tmm160) REVERT: A 794 MET cc_start: 0.4287 (mmt) cc_final: 0.3997 (mmm) REVERT: A 848 LEU cc_start: 0.8777 (tp) cc_final: 0.8551 (pt) REVERT: B 19 TYR cc_start: 0.5708 (t80) cc_final: 0.5417 (t80) REVERT: B 135 LYS cc_start: 0.6616 (tppt) cc_final: 0.6259 (mmmm) REVERT: B 188 THR cc_start: 0.8397 (m) cc_final: 0.7989 (t) REVERT: B 210 ARG cc_start: 0.6414 (mmt-90) cc_final: 0.6085 (mpt180) REVERT: C 93 PHE cc_start: 0.7463 (m-10) cc_final: 0.7218 (m-10) REVERT: C 158 MET cc_start: 0.7796 (tpt) cc_final: 0.7368 (tpt) REVERT: C 460 MET cc_start: 0.8138 (tpp) cc_final: 0.7622 (tpp) REVERT: C 561 ASP cc_start: 0.6194 (t0) cc_final: 0.5710 (t0) REVERT: C 597 MET cc_start: 0.3562 (tpt) cc_final: 0.2936 (tpt) outliers start: 9 outliers final: 1 residues processed: 275 average time/residue: 0.1857 time to fit residues: 70.0895 Evaluate side-chains 156 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 154 time to evaluate : 0.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 559 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 216 optimal weight: 3.9990 chunk 98 optimal weight: 7.9990 chunk 194 optimal weight: 5.9990 chunk 107 optimal weight: 0.0970 chunk 10 optimal weight: 0.3980 chunk 66 optimal weight: 9.9990 chunk 130 optimal weight: 10.0000 chunk 124 optimal weight: 8.9990 chunk 103 optimal weight: 7.9990 chunk 200 optimal weight: 10.0000 chunk 212 optimal weight: 5.9990 overall best weight: 3.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 368 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 398 HIS A 663 HIS ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN C 157 ASN C 417 ASN C 775 HIS C 885 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4180 r_free = 0.4180 target = 0.118914 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.093292 restraints weight = 51940.417| |-----------------------------------------------------------------------------| r_work (start): 0.3694 rms_B_bonded: 3.41 r_work: 0.3530 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7599 moved from start: 0.2969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.087 18081 Z= 0.339 Angle : 0.799 15.343 24680 Z= 0.416 Chirality : 0.050 0.173 2791 Planarity : 0.007 0.081 3195 Dihedral : 7.080 85.648 2576 Min Nonbonded Distance : 1.829 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.18 % Favored : 91.73 % Rotamer: Outliers : 1.50 % Allowed : 11.72 % Favored : 86.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.34 (0.18), residues: 2249 helix: -0.00 (0.17), residues: 925 sheet: -1.38 (0.28), residues: 353 loop : -1.48 (0.20), residues: 971 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 503 TYR 0.039 0.003 TYR C 772 PHE 0.041 0.003 PHE A 149 TRP 0.035 0.003 TRP A 337 HIS 0.012 0.002 HIS B 710 Details of bonding type rmsd covalent geometry : bond 0.00797 (18080) covalent geometry : angle 0.79860 (24678) SS BOND : bond 0.00224 ( 1) SS BOND : angle 1.95331 ( 2) hydrogen bonds : bond 0.06712 ( 706) hydrogen bonds : angle 5.74197 ( 2004) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 164 time to evaluate : 0.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 520 PHE cc_start: 0.7780 (t80) cc_final: 0.7201 (m-80) REVERT: A 717 MET cc_start: 0.5124 (ptp) cc_final: 0.3533 (ppp) REVERT: A 773 MET cc_start: 0.6017 (mtm) cc_final: 0.5147 (mpp) REVERT: A 794 MET cc_start: 0.3967 (mmt) cc_final: 0.3747 (mmm) REVERT: B 19 TYR cc_start: 0.6300 (t80) cc_final: 0.5846 (t80) REVERT: B 47 ARG cc_start: 0.7399 (mtp85) cc_final: 0.6952 (mtp85) REVERT: B 55 VAL cc_start: 0.8409 (m) cc_final: 0.8160 (t) REVERT: B 135 LYS cc_start: 0.6879 (tppt) cc_final: 0.6570 (mmmm) REVERT: B 163 MET cc_start: 0.8053 (tmm) cc_final: 0.7692 (tmm) REVERT: B 188 THR cc_start: 0.8495 (m) cc_final: 0.8267 (t) REVERT: B 217 PHE cc_start: 0.7263 (m-10) cc_final: 0.7054 (m-10) REVERT: C 113 MET cc_start: 0.8068 (tpt) cc_final: 0.7569 (tpt) REVERT: C 158 MET cc_start: 0.7956 (tpt) cc_final: 0.7512 (tpt) REVERT: C 300 PHE cc_start: 0.8327 (OUTLIER) cc_final: 0.8045 (t80) REVERT: C 560 ARG cc_start: 0.8051 (ptp90) cc_final: 0.7741 (ptp90) REVERT: C 597 MET cc_start: 0.4327 (tpt) cc_final: 0.3176 (tpt) outliers start: 27 outliers final: 16 residues processed: 185 average time/residue: 0.1756 time to fit residues: 45.9021 Evaluate side-chains 146 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 129 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 THR Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 270 ASN Chi-restraints excluded: chain A residue 511 PHE Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 707 MET Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 873 LEU Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain C residue 300 PHE Chi-restraints excluded: chain C residue 344 LEU Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 874 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 19 optimal weight: 0.9980 chunk 53 optimal weight: 0.0370 chunk 93 optimal weight: 2.9990 chunk 192 optimal weight: 0.0060 chunk 111 optimal weight: 4.9990 chunk 34 optimal weight: 0.9990 chunk 165 optimal weight: 5.9990 chunk 45 optimal weight: 2.9990 chunk 29 optimal weight: 0.9980 chunk 20 optimal weight: 10.0000 chunk 123 optimal weight: 0.7980 overall best weight: 0.5674 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 368 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 869 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4217 r_free = 0.4217 target = 0.121326 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.097416 restraints weight = 51620.941| |-----------------------------------------------------------------------------| r_work (start): 0.3785 rms_B_bonded: 3.62 r_work: 0.3571 rms_B_bonded: 4.18 restraints_weight: 0.5000 r_work (final): 0.3571 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.3112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 18081 Z= 0.126 Angle : 0.579 11.841 24680 Z= 0.297 Chirality : 0.042 0.178 2791 Planarity : 0.005 0.062 3195 Dihedral : 6.704 82.692 2576 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.40 % Favored : 93.55 % Rotamer: Outliers : 1.72 % Allowed : 14.39 % Favored : 83.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.78 (0.18), residues: 2249 helix: 0.63 (0.17), residues: 915 sheet: -1.26 (0.29), residues: 328 loop : -1.29 (0.20), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 665 TYR 0.018 0.001 TYR C 221 PHE 0.029 0.002 PHE C 300 TRP 0.015 0.001 TRP B 507 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00269 (18080) covalent geometry : angle 0.57868 (24678) SS BOND : bond 0.04043 ( 1) SS BOND : angle 3.01902 ( 2) hydrogen bonds : bond 0.04913 ( 706) hydrogen bonds : angle 5.11826 ( 2004) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 141 time to evaluate : 0.624 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 329 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7519 (mp0) REVERT: A 355 MET cc_start: 0.7083 (ptt) cc_final: 0.6805 (ptt) REVERT: A 517 PHE cc_start: 0.8085 (m-80) cc_final: 0.7772 (m-80) REVERT: A 520 PHE cc_start: 0.7699 (t80) cc_final: 0.7043 (m-80) REVERT: A 717 MET cc_start: 0.5132 (ptp) cc_final: 0.3687 (ppp) REVERT: A 725 ASN cc_start: 0.6296 (m-40) cc_final: 0.6025 (m-40) REVERT: A 773 MET cc_start: 0.6342 (mtm) cc_final: 0.5546 (mpp) REVERT: A 794 MET cc_start: 0.3812 (mmp) cc_final: 0.3574 (mmm) REVERT: B 19 TYR cc_start: 0.6223 (t80) cc_final: 0.5805 (t80) REVERT: B 22 TRP cc_start: 0.8362 (p90) cc_final: 0.7810 (p-90) REVERT: B 47 ARG cc_start: 0.7428 (mtp85) cc_final: 0.7061 (mtp85) REVERT: B 135 LYS cc_start: 0.6774 (tppt) cc_final: 0.6540 (mmmm) REVERT: B 163 MET cc_start: 0.8160 (tmm) cc_final: 0.7833 (tmm) REVERT: B 188 THR cc_start: 0.8454 (m) cc_final: 0.8205 (t) REVERT: B 217 PHE cc_start: 0.7171 (m-10) cc_final: 0.6919 (m-10) REVERT: B 610 THR cc_start: 0.5522 (OUTLIER) cc_final: 0.5307 (p) REVERT: B 630 ASP cc_start: 0.8276 (t0) cc_final: 0.8053 (m-30) REVERT: C 113 MET cc_start: 0.7966 (tpt) cc_final: 0.7147 (tpt) REVERT: C 158 MET cc_start: 0.7802 (tpt) cc_final: 0.7413 (tpt) REVERT: C 460 MET cc_start: 0.8357 (tpp) cc_final: 0.8100 (tpp) REVERT: C 560 ARG cc_start: 0.7972 (ptp90) cc_final: 0.7673 (ptp90) REVERT: C 597 MET cc_start: 0.4083 (tpt) cc_final: 0.3087 (tpt) outliers start: 31 outliers final: 14 residues processed: 166 average time/residue: 0.1454 time to fit residues: 35.5319 Evaluate side-chains 141 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 125 time to evaluate : 0.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 873 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 874 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 156 optimal weight: 3.9990 chunk 144 optimal weight: 5.9990 chunk 224 optimal weight: 3.9990 chunk 93 optimal weight: 0.3980 chunk 69 optimal weight: 3.9990 chunk 91 optimal weight: 0.9990 chunk 159 optimal weight: 1.9990 chunk 7 optimal weight: 0.5980 chunk 105 optimal weight: 2.9990 chunk 171 optimal weight: 0.9990 chunk 191 optimal weight: 0.7980 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 497 ASN ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.121716 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3820 r_free = 0.3820 target = 0.097264 restraints weight = 51531.382| |-----------------------------------------------------------------------------| r_work (start): 0.3781 rms_B_bonded: 3.69 r_work: 0.3576 rms_B_bonded: 4.20 restraints_weight: 0.5000 r_work (final): 0.3576 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7521 moved from start: 0.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 18081 Z= 0.125 Angle : 0.563 16.110 24680 Z= 0.284 Chirality : 0.041 0.195 2791 Planarity : 0.004 0.046 3195 Dihedral : 6.591 81.110 2576 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.11 % Favored : 92.84 % Rotamer: Outliers : 2.00 % Allowed : 16.06 % Favored : 81.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.65 (0.18), residues: 2249 helix: 0.82 (0.18), residues: 917 sheet: -1.33 (0.29), residues: 340 loop : -1.25 (0.20), residues: 992 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C 255 TYR 0.017 0.001 TYR B 30 PHE 0.031 0.001 PHE C 300 TRP 0.012 0.001 TRP B 507 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00281 (18080) covalent geometry : angle 0.55889 (24678) SS BOND : bond 0.00964 ( 1) SS BOND : angle 7.70823 ( 2) hydrogen bonds : bond 0.04172 ( 706) hydrogen bonds : angle 4.92200 ( 2004) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 132 time to evaluate : 0.399 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 329 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7474 (mp0) REVERT: A 475 MET cc_start: 0.3390 (ppp) cc_final: 0.2960 (mmm) REVERT: A 520 PHE cc_start: 0.7645 (t80) cc_final: 0.7097 (m-80) REVERT: A 521 GLU cc_start: 0.8299 (tp30) cc_final: 0.8057 (tp30) REVERT: A 677 PHE cc_start: 0.8264 (t80) cc_final: 0.7122 (m-80) REVERT: A 717 MET cc_start: 0.5239 (ptp) cc_final: 0.3778 (ppp) REVERT: A 773 MET cc_start: 0.6463 (OUTLIER) cc_final: 0.5616 (mpp) REVERT: A 794 MET cc_start: 0.3942 (mmp) cc_final: 0.3689 (mmm) REVERT: A 869 ILE cc_start: 0.8715 (OUTLIER) cc_final: 0.8480 (mp) REVERT: B 19 TYR cc_start: 0.6367 (t80) cc_final: 0.5908 (t80) REVERT: B 47 ARG cc_start: 0.7425 (mtp85) cc_final: 0.7021 (mtp85) REVERT: B 135 LYS cc_start: 0.6744 (tppt) cc_final: 0.6512 (mmmm) REVERT: B 163 MET cc_start: 0.8196 (tmm) cc_final: 0.7872 (tmm) REVERT: B 188 THR cc_start: 0.8427 (m) cc_final: 0.8187 (t) REVERT: B 214 THR cc_start: 0.6788 (OUTLIER) cc_final: 0.6407 (m) REVERT: B 217 PHE cc_start: 0.7129 (m-10) cc_final: 0.6852 (m-10) REVERT: B 467 ASN cc_start: 0.8183 (t0) cc_final: 0.7857 (t0) REVERT: B 610 THR cc_start: 0.5568 (OUTLIER) cc_final: 0.5356 (p) REVERT: B 630 ASP cc_start: 0.8319 (t0) cc_final: 0.8090 (m-30) REVERT: C 113 MET cc_start: 0.7919 (tpt) cc_final: 0.7128 (tpt) REVERT: C 117 ARG cc_start: 0.7770 (tpp80) cc_final: 0.7373 (mmt90) REVERT: C 158 MET cc_start: 0.7783 (tpt) cc_final: 0.7426 (tpt) REVERT: C 460 MET cc_start: 0.8442 (tpp) cc_final: 0.8155 (tpp) REVERT: C 560 ARG cc_start: 0.7914 (ptp90) cc_final: 0.7599 (ptp90) REVERT: C 597 MET cc_start: 0.4143 (tpt) cc_final: 0.3125 (tpt) REVERT: C 665 ARG cc_start: 0.7511 (tpp-160) cc_final: 0.7131 (mmm160) outliers start: 36 outliers final: 21 residues processed: 163 average time/residue: 0.1546 time to fit residues: 36.7394 Evaluate side-chains 148 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 122 time to evaluate : 0.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain A residue 873 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 214 THR Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 140 ASP Chi-restraints excluded: chain C residue 272 CYS Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 5 optimal weight: 0.6980 chunk 23 optimal weight: 0.9980 chunk 47 optimal weight: 5.9990 chunk 137 optimal weight: 1.9990 chunk 203 optimal weight: 0.7980 chunk 43 optimal weight: 3.9990 chunk 167 optimal weight: 3.9990 chunk 131 optimal weight: 2.9990 chunk 8 optimal weight: 1.9990 chunk 221 optimal weight: 0.9990 chunk 143 optimal weight: 3.9990 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 178 GLN A 294 GLN A 497 ASN ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** B 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.121105 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.097579 restraints weight = 51373.246| |-----------------------------------------------------------------------------| r_work (start): 0.3782 rms_B_bonded: 3.86 r_work: 0.3562 rms_B_bonded: 4.16 restraints_weight: 0.5000 r_work (final): 0.3562 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.3546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 18081 Z= 0.141 Angle : 0.556 12.191 24680 Z= 0.283 Chirality : 0.042 0.210 2791 Planarity : 0.004 0.047 3195 Dihedral : 6.648 81.185 2576 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.20 % Favored : 92.71 % Rotamer: Outliers : 2.50 % Allowed : 17.06 % Favored : 80.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.70 (0.18), residues: 2249 helix: 0.77 (0.18), residues: 929 sheet: -1.35 (0.29), residues: 340 loop : -1.29 (0.20), residues: 980 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 79 TYR 0.020 0.001 TYR B 30 PHE 0.027 0.002 PHE C 300 TRP 0.011 0.001 TRP B 507 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00326 (18080) covalent geometry : angle 0.55405 (24678) SS BOND : bond 0.00316 ( 1) SS BOND : angle 5.56982 ( 2) hydrogen bonds : bond 0.04107 ( 706) hydrogen bonds : angle 4.94200 ( 2004) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 124 time to evaluate : 0.599 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 329 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7479 (mp0) REVERT: A 475 MET cc_start: 0.3745 (ppp) cc_final: 0.3138 (mmm) REVERT: A 478 GLU cc_start: 0.3721 (OUTLIER) cc_final: 0.2699 (tp30) REVERT: A 520 PHE cc_start: 0.7561 (t80) cc_final: 0.6997 (m-80) REVERT: A 521 GLU cc_start: 0.8308 (tp30) cc_final: 0.8041 (tp30) REVERT: A 562 ARG cc_start: 0.5948 (tmt170) cc_final: 0.5691 (tmt170) REVERT: A 677 PHE cc_start: 0.8357 (t80) cc_final: 0.7153 (m-80) REVERT: A 717 MET cc_start: 0.5332 (ptp) cc_final: 0.3765 (ppp) REVERT: A 773 MET cc_start: 0.6464 (OUTLIER) cc_final: 0.5526 (mpp) REVERT: A 794 MET cc_start: 0.3998 (mmp) cc_final: 0.3735 (mmm) REVERT: A 848 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8655 (pp) REVERT: A 850 MET cc_start: 0.7923 (pmm) cc_final: 0.7523 (pmm) REVERT: A 869 ILE cc_start: 0.8702 (OUTLIER) cc_final: 0.8439 (mp) REVERT: B 19 TYR cc_start: 0.6367 (t80) cc_final: 0.5863 (t80) REVERT: B 47 ARG cc_start: 0.7437 (mtp85) cc_final: 0.6980 (mtp85) REVERT: B 135 LYS cc_start: 0.6840 (tppt) cc_final: 0.6489 (mmmm) REVERT: B 137 GLU cc_start: 0.7055 (mm-30) cc_final: 0.6850 (mm-30) REVERT: B 163 MET cc_start: 0.8241 (tmm) cc_final: 0.7916 (tmm) REVERT: B 188 THR cc_start: 0.8456 (m) cc_final: 0.8204 (t) REVERT: B 217 PHE cc_start: 0.7155 (m-10) cc_final: 0.6838 (m-10) REVERT: B 467 ASN cc_start: 0.7968 (t0) cc_final: 0.7756 (t0) REVERT: B 610 THR cc_start: 0.5658 (OUTLIER) cc_final: 0.5445 (p) REVERT: B 630 ASP cc_start: 0.8302 (t0) cc_final: 0.8100 (m-30) REVERT: C 117 ARG cc_start: 0.7759 (tpp80) cc_final: 0.7361 (mmt90) REVERT: C 158 MET cc_start: 0.7907 (tpt) cc_final: 0.7499 (tpt) REVERT: C 460 MET cc_start: 0.8481 (tpp) cc_final: 0.8227 (tpp) REVERT: C 560 ARG cc_start: 0.7917 (ptp90) cc_final: 0.7608 (ptp90) REVERT: C 597 MET cc_start: 0.4261 (tpt) cc_final: 0.3213 (tpt) outliers start: 45 outliers final: 27 residues processed: 160 average time/residue: 0.1596 time to fit residues: 37.4028 Evaluate side-chains 152 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 119 time to evaluate : 0.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 739 PHE Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain A residue 873 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 140 ASP Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 86 optimal weight: 0.0470 chunk 33 optimal weight: 1.9990 chunk 78 optimal weight: 0.9980 chunk 47 optimal weight: 4.9990 chunk 193 optimal weight: 0.9980 chunk 212 optimal weight: 1.9990 chunk 91 optimal weight: 2.9990 chunk 163 optimal weight: 0.8980 chunk 49 optimal weight: 8.9990 chunk 101 optimal weight: 0.5980 chunk 87 optimal weight: 20.0000 overall best weight: 0.7078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** B 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.121670 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.096669 restraints weight = 50961.572| |-----------------------------------------------------------------------------| r_work (start): 0.3768 rms_B_bonded: 3.52 r_work: 0.3590 rms_B_bonded: 4.00 restraints_weight: 0.5000 r_work (final): 0.3590 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7505 moved from start: 0.3670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 18081 Z= 0.113 Angle : 0.542 12.802 24680 Z= 0.272 Chirality : 0.041 0.229 2791 Planarity : 0.004 0.047 3195 Dihedral : 6.534 80.321 2576 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.89 % Favored : 93.06 % Rotamer: Outliers : 2.33 % Allowed : 18.06 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.58 (0.18), residues: 2249 helix: 0.89 (0.18), residues: 932 sheet: -1.34 (0.29), residues: 334 loop : -1.24 (0.20), residues: 983 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 349 TYR 0.019 0.001 TYR B 30 PHE 0.025 0.001 PHE C 300 TRP 0.012 0.001 TRP B 507 HIS 0.010 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00255 (18080) covalent geometry : angle 0.54073 (24678) SS BOND : bond 0.00698 ( 1) SS BOND : angle 4.37041 ( 2) hydrogen bonds : bond 0.03670 ( 706) hydrogen bonds : angle 4.73337 ( 2004) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 127 time to evaluate : 0.663 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 475 MET cc_start: 0.3831 (ppp) cc_final: 0.3556 (mmm) REVERT: A 478 GLU cc_start: 0.3746 (OUTLIER) cc_final: 0.2777 (tp30) REVERT: A 489 ARG cc_start: 0.7920 (ptt-90) cc_final: 0.7180 (ptt-90) REVERT: A 520 PHE cc_start: 0.7493 (t80) cc_final: 0.6919 (m-80) REVERT: A 521 GLU cc_start: 0.8195 (tp30) cc_final: 0.7926 (tp30) REVERT: A 562 ARG cc_start: 0.5976 (tmt170) cc_final: 0.5690 (tmt170) REVERT: A 673 PHE cc_start: 0.7891 (OUTLIER) cc_final: 0.7181 (m-80) REVERT: A 677 PHE cc_start: 0.8444 (t80) cc_final: 0.7141 (m-80) REVERT: A 717 MET cc_start: 0.5265 (ptp) cc_final: 0.3763 (ppp) REVERT: A 773 MET cc_start: 0.6452 (OUTLIER) cc_final: 0.5710 (mpp) REVERT: A 794 MET cc_start: 0.4145 (mmp) cc_final: 0.3876 (mmm) REVERT: A 848 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8625 (pp) REVERT: A 850 MET cc_start: 0.7884 (pmm) cc_final: 0.7487 (pmm) REVERT: A 869 ILE cc_start: 0.8691 (OUTLIER) cc_final: 0.8436 (mp) REVERT: B 19 TYR cc_start: 0.6329 (t80) cc_final: 0.5816 (t80) REVERT: B 47 ARG cc_start: 0.7426 (mtp85) cc_final: 0.7014 (mtp85) REVERT: B 135 LYS cc_start: 0.6790 (tppt) cc_final: 0.6444 (mmmm) REVERT: B 137 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6909 (mm-30) REVERT: B 163 MET cc_start: 0.8182 (tmm) cc_final: 0.7863 (tmm) REVERT: B 188 THR cc_start: 0.8416 (m) cc_final: 0.8172 (t) REVERT: B 217 PHE cc_start: 0.7208 (m-10) cc_final: 0.6930 (m-10) REVERT: B 467 ASN cc_start: 0.8063 (t0) cc_final: 0.7760 (t0) REVERT: B 610 THR cc_start: 0.5669 (OUTLIER) cc_final: 0.5443 (p) REVERT: C 117 ARG cc_start: 0.7842 (tpp80) cc_final: 0.7474 (mmt90) REVERT: C 158 MET cc_start: 0.7708 (tpt) cc_final: 0.7393 (tpt) REVERT: C 299 ARG cc_start: 0.8451 (tmt170) cc_final: 0.7350 (tpt170) REVERT: C 460 MET cc_start: 0.8436 (tpp) cc_final: 0.8191 (tpp) REVERT: C 560 ARG cc_start: 0.7916 (ptp90) cc_final: 0.7597 (ptp90) REVERT: C 597 MET cc_start: 0.4241 (tpt) cc_final: 0.3166 (tpt) outliers start: 42 outliers final: 27 residues processed: 162 average time/residue: 0.1693 time to fit residues: 39.6006 Evaluate side-chains 154 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 121 time to evaluate : 0.649 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 673 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 466 CYS Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Chi-restraints excluded: chain C residue 874 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 132 optimal weight: 2.9990 chunk 111 optimal weight: 4.9990 chunk 3 optimal weight: 0.8980 chunk 222 optimal weight: 1.9990 chunk 49 optimal weight: 10.0000 chunk 133 optimal weight: 0.9990 chunk 169 optimal weight: 0.3980 chunk 214 optimal weight: 0.7980 chunk 51 optimal weight: 0.2980 chunk 63 optimal weight: 5.9990 chunk 107 optimal weight: 7.9990 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 769 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** B 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4223 r_free = 0.4223 target = 0.121902 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.094528 restraints weight = 51355.245| |-----------------------------------------------------------------------------| r_work (start): 0.3718 rms_B_bonded: 3.54 r_work: 0.3584 rms_B_bonded: 4.05 restraints_weight: 0.5000 r_work (final): 0.3584 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7522 moved from start: 0.3789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 18081 Z= 0.111 Angle : 0.545 18.265 24680 Z= 0.271 Chirality : 0.041 0.282 2791 Planarity : 0.004 0.061 3195 Dihedral : 6.448 79.882 2574 Min Nonbonded Distance : 1.979 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.85 % Favored : 93.11 % Rotamer: Outliers : 2.44 % Allowed : 18.33 % Favored : 79.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.50 (0.19), residues: 2249 helix: 0.96 (0.18), residues: 938 sheet: -1.29 (0.30), residues: 319 loop : -1.21 (0.20), residues: 992 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 255 TYR 0.019 0.001 TYR C 53 PHE 0.031 0.001 PHE C 363 TRP 0.011 0.001 TRP B 507 HIS 0.008 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00250 (18080) covalent geometry : angle 0.54485 (24678) SS BOND : bond 0.00774 ( 1) SS BOND : angle 2.29799 ( 2) hydrogen bonds : bond 0.03530 ( 706) hydrogen bonds : angle 4.64339 ( 2004) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 124 time to evaluate : 0.633 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 475 MET cc_start: 0.3923 (ppp) cc_final: 0.3703 (mmm) REVERT: A 478 GLU cc_start: 0.3683 (OUTLIER) cc_final: 0.2725 (tp30) REVERT: A 520 PHE cc_start: 0.7403 (t80) cc_final: 0.6804 (m-80) REVERT: A 549 ILE cc_start: 0.7232 (mt) cc_final: 0.7005 (mt) REVERT: A 562 ARG cc_start: 0.5923 (tmt170) cc_final: 0.5650 (tmt170) REVERT: A 673 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7499 (m-80) REVERT: A 717 MET cc_start: 0.5391 (ptp) cc_final: 0.2994 (ppp) REVERT: A 773 MET cc_start: 0.6407 (OUTLIER) cc_final: 0.5489 (mpp) REVERT: A 794 MET cc_start: 0.3970 (mmp) cc_final: 0.3694 (mmm) REVERT: A 848 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8643 (pp) REVERT: A 850 MET cc_start: 0.7865 (pmm) cc_final: 0.7474 (pmm) REVERT: A 869 ILE cc_start: 0.8695 (OUTLIER) cc_final: 0.8423 (mp) REVERT: B 47 ARG cc_start: 0.7390 (mtp85) cc_final: 0.6906 (mtp85) REVERT: B 135 LYS cc_start: 0.6856 (tppt) cc_final: 0.6486 (mmmm) REVERT: B 137 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6974 (mm-30) REVERT: B 163 MET cc_start: 0.8158 (tmm) cc_final: 0.7825 (tmm) REVERT: B 188 THR cc_start: 0.8409 (m) cc_final: 0.8154 (t) REVERT: B 217 PHE cc_start: 0.7277 (m-10) cc_final: 0.6932 (m-10) REVERT: B 467 ASN cc_start: 0.7868 (t0) cc_final: 0.7515 (t0) REVERT: B 610 THR cc_start: 0.5651 (OUTLIER) cc_final: 0.5427 (p) REVERT: C 113 MET cc_start: 0.7710 (tpt) cc_final: 0.7171 (tpt) REVERT: C 117 ARG cc_start: 0.7856 (tpp80) cc_final: 0.7499 (mmt90) REVERT: C 128 GLN cc_start: 0.7751 (tp40) cc_final: 0.6959 (mm110) REVERT: C 158 MET cc_start: 0.7868 (tpt) cc_final: 0.7478 (tpt) REVERT: C 299 ARG cc_start: 0.8413 (tmt170) cc_final: 0.7329 (tpt170) REVERT: C 460 MET cc_start: 0.8397 (tpp) cc_final: 0.8157 (tpp) REVERT: C 560 ARG cc_start: 0.7898 (ptp90) cc_final: 0.7576 (ptp90) REVERT: C 597 MET cc_start: 0.4247 (tpt) cc_final: 0.3190 (tpt) outliers start: 44 outliers final: 30 residues processed: 162 average time/residue: 0.1453 time to fit residues: 34.3128 Evaluate side-chains 153 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 117 time to evaluate : 0.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 673 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 749 THR Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 833 ASN Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 469 CYS Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 126 optimal weight: 6.9990 chunk 42 optimal weight: 0.0970 chunk 182 optimal weight: 0.1980 chunk 139 optimal weight: 0.8980 chunk 192 optimal weight: 0.8980 chunk 106 optimal weight: 4.9990 chunk 54 optimal weight: 1.9990 chunk 47 optimal weight: 4.9990 chunk 76 optimal weight: 7.9990 chunk 124 optimal weight: 6.9990 chunk 18 optimal weight: 6.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** B 385 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4217 r_free = 0.4217 target = 0.121494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.097741 restraints weight = 51283.311| |-----------------------------------------------------------------------------| r_work (start): 0.3790 rms_B_bonded: 3.55 r_work: 0.3601 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 moved from start: 0.3911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 18081 Z= 0.120 Angle : 0.555 16.389 24680 Z= 0.276 Chirality : 0.041 0.267 2791 Planarity : 0.004 0.048 3195 Dihedral : 6.436 79.979 2574 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.03 % Favored : 92.93 % Rotamer: Outliers : 2.11 % Allowed : 18.78 % Favored : 79.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.48 (0.19), residues: 2249 helix: 0.97 (0.18), residues: 938 sheet: -1.34 (0.30), residues: 320 loop : -1.18 (0.21), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 255 TYR 0.018 0.001 TYR B 30 PHE 0.027 0.002 PHE C 363 TRP 0.010 0.001 TRP B 507 HIS 0.008 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00274 (18080) covalent geometry : angle 0.55409 (24678) SS BOND : bond 0.00764 ( 1) SS BOND : angle 4.13203 ( 2) hydrogen bonds : bond 0.03533 ( 706) hydrogen bonds : angle 4.62165 ( 2004) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 121 time to evaluate : 0.687 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 489 ARG cc_start: 0.7883 (ptt-90) cc_final: 0.7102 (ptt-90) REVERT: A 520 PHE cc_start: 0.7369 (t80) cc_final: 0.6808 (m-80) REVERT: A 521 GLU cc_start: 0.8408 (tp30) cc_final: 0.8135 (pt0) REVERT: A 549 ILE cc_start: 0.7303 (mt) cc_final: 0.7003 (mt) REVERT: A 562 ARG cc_start: 0.5880 (tmt170) cc_final: 0.5618 (tmt170) REVERT: A 673 PHE cc_start: 0.7817 (OUTLIER) cc_final: 0.7502 (m-80) REVERT: A 717 MET cc_start: 0.5511 (ptp) cc_final: 0.3066 (ppp) REVERT: A 773 MET cc_start: 0.6336 (OUTLIER) cc_final: 0.5493 (mpp) REVERT: A 794 MET cc_start: 0.4126 (mmp) cc_final: 0.3843 (mmm) REVERT: A 850 MET cc_start: 0.7867 (pmm) cc_final: 0.7660 (pmm) REVERT: A 869 ILE cc_start: 0.8696 (OUTLIER) cc_final: 0.8429 (mp) REVERT: B 19 TYR cc_start: 0.6213 (t80) cc_final: 0.5828 (t80) REVERT: B 47 ARG cc_start: 0.7415 (mtp85) cc_final: 0.6916 (mtp85) REVERT: B 112 GLN cc_start: 0.6964 (OUTLIER) cc_final: 0.6178 (mp-120) REVERT: B 135 LYS cc_start: 0.6881 (tppt) cc_final: 0.6508 (mmmm) REVERT: B 137 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6988 (mm-30) REVERT: B 163 MET cc_start: 0.8087 (tmm) cc_final: 0.7820 (tmm) REVERT: B 188 THR cc_start: 0.8432 (m) cc_final: 0.8186 (t) REVERT: B 217 PHE cc_start: 0.7313 (m-10) cc_final: 0.6991 (m-10) REVERT: B 231 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7144 (tm-30) REVERT: B 467 ASN cc_start: 0.7413 (t0) cc_final: 0.7193 (t0) REVERT: B 610 THR cc_start: 0.5654 (OUTLIER) cc_final: 0.5444 (p) REVERT: C 113 MET cc_start: 0.7698 (tpt) cc_final: 0.7146 (tpt) REVERT: C 117 ARG cc_start: 0.7855 (tpp80) cc_final: 0.7488 (mmt90) REVERT: C 128 GLN cc_start: 0.7819 (tp40) cc_final: 0.6921 (mm110) REVERT: C 158 MET cc_start: 0.7837 (tpt) cc_final: 0.7455 (tpt) REVERT: C 299 ARG cc_start: 0.8362 (tmt170) cc_final: 0.7300 (tpt170) REVERT: C 460 MET cc_start: 0.8389 (tpp) cc_final: 0.8136 (tpp) REVERT: C 560 ARG cc_start: 0.7899 (ptp90) cc_final: 0.7594 (ptp90) REVERT: C 597 MET cc_start: 0.4297 (tpt) cc_final: 0.3205 (tpt) outliers start: 38 outliers final: 30 residues processed: 153 average time/residue: 0.1629 time to fit residues: 36.4958 Evaluate side-chains 153 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 118 time to evaluate : 0.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 673 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 749 THR Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 802 ILE Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 833 ASN Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 41 optimal weight: 7.9990 chunk 59 optimal weight: 6.9990 chunk 150 optimal weight: 1.9990 chunk 84 optimal weight: 0.6980 chunk 119 optimal weight: 0.9990 chunk 83 optimal weight: 0.9980 chunk 15 optimal weight: 2.9990 chunk 40 optimal weight: 5.9990 chunk 92 optimal weight: 0.0170 chunk 90 optimal weight: 2.9990 chunk 74 optimal weight: 0.8980 overall best weight: 0.7220 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 368 HIS ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4220 r_free = 0.4220 target = 0.121657 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3756 r_free = 0.3756 target = 0.094140 restraints weight = 51218.975| |-----------------------------------------------------------------------------| r_work (start): 0.3727 rms_B_bonded: 3.10 r_work: 0.3609 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.3609 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7488 moved from start: 0.3999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 18081 Z= 0.112 Angle : 0.559 18.531 24680 Z= 0.273 Chirality : 0.041 0.263 2791 Planarity : 0.004 0.048 3195 Dihedral : 6.432 79.785 2574 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.80 % Favored : 93.15 % Rotamer: Outliers : 2.17 % Allowed : 18.83 % Favored : 79.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.43 (0.19), residues: 2249 helix: 1.03 (0.18), residues: 938 sheet: -1.21 (0.30), residues: 314 loop : -1.21 (0.20), residues: 997 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 476 TYR 0.030 0.001 TYR C 53 PHE 0.026 0.001 PHE C 363 TRP 0.011 0.001 TRP B 507 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00256 (18080) covalent geometry : angle 0.55805 (24678) SS BOND : bond 0.00442 ( 1) SS BOND : angle 2.80073 ( 2) hydrogen bonds : bond 0.03444 ( 706) hydrogen bonds : angle 4.54657 ( 2004) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 126 time to evaluate : 0.649 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 478 GLU cc_start: 0.3488 (OUTLIER) cc_final: 0.2458 (tp30) REVERT: A 520 PHE cc_start: 0.7275 (t80) cc_final: 0.7069 (t80) REVERT: A 521 GLU cc_start: 0.8355 (tp30) cc_final: 0.8117 (pt0) REVERT: A 549 ILE cc_start: 0.7335 (mt) cc_final: 0.6996 (mt) REVERT: A 562 ARG cc_start: 0.5869 (tmt170) cc_final: 0.5621 (tmt170) REVERT: A 673 PHE cc_start: 0.7818 (OUTLIER) cc_final: 0.7530 (m-80) REVERT: A 717 MET cc_start: 0.5555 (ptp) cc_final: 0.3251 (ppp) REVERT: A 773 MET cc_start: 0.6261 (OUTLIER) cc_final: 0.5483 (mpp) REVERT: A 794 MET cc_start: 0.4346 (mmp) cc_final: 0.4045 (mmm) REVERT: A 850 MET cc_start: 0.7856 (pmm) cc_final: 0.7636 (pmm) REVERT: A 869 ILE cc_start: 0.8698 (OUTLIER) cc_final: 0.8421 (mp) REVERT: B 19 TYR cc_start: 0.6153 (t80) cc_final: 0.5770 (t80) REVERT: B 47 ARG cc_start: 0.7361 (mtp85) cc_final: 0.6869 (mtp85) REVERT: B 112 GLN cc_start: 0.6975 (OUTLIER) cc_final: 0.6191 (mp-120) REVERT: B 135 LYS cc_start: 0.6852 (tppt) cc_final: 0.6477 (mmmm) REVERT: B 137 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6978 (mm-30) REVERT: B 163 MET cc_start: 0.8100 (tmm) cc_final: 0.7820 (tmm) REVERT: B 188 THR cc_start: 0.8435 (m) cc_final: 0.8187 (t) REVERT: B 217 PHE cc_start: 0.7325 (m-10) cc_final: 0.6987 (m-10) REVERT: B 231 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7157 (tm-30) REVERT: B 395 ASP cc_start: 0.7444 (m-30) cc_final: 0.7068 (p0) REVERT: B 467 ASN cc_start: 0.7316 (t0) cc_final: 0.6998 (t0) REVERT: B 610 THR cc_start: 0.5620 (OUTLIER) cc_final: 0.5412 (p) REVERT: C 113 MET cc_start: 0.7685 (tpt) cc_final: 0.7157 (tpt) REVERT: C 117 ARG cc_start: 0.7834 (tpp80) cc_final: 0.7456 (mmt90) REVERT: C 128 GLN cc_start: 0.7736 (tp40) cc_final: 0.6848 (mm110) REVERT: C 158 MET cc_start: 0.7746 (tpt) cc_final: 0.7412 (tpt) REVERT: C 299 ARG cc_start: 0.8363 (tmt170) cc_final: 0.7288 (tpt170) REVERT: C 460 MET cc_start: 0.8389 (tpp) cc_final: 0.8161 (tpp) REVERT: C 560 ARG cc_start: 0.7870 (ptp90) cc_final: 0.7566 (ptp90) REVERT: C 597 MET cc_start: 0.4242 (tpt) cc_final: 0.3168 (tpt) outliers start: 39 outliers final: 28 residues processed: 159 average time/residue: 0.1581 time to fit residues: 36.7968 Evaluate side-chains 156 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 122 time to evaluate : 0.645 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 673 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 749 THR Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 51 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 146 optimal weight: 0.9990 chunk 11 optimal weight: 1.9990 chunk 119 optimal weight: 0.9990 chunk 19 optimal weight: 10.0000 chunk 194 optimal weight: 0.9990 chunk 147 optimal weight: 2.9990 chunk 12 optimal weight: 0.9980 chunk 2 optimal weight: 0.8980 chunk 17 optimal weight: 0.9980 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4211 r_free = 0.4211 target = 0.120924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.093467 restraints weight = 51166.698| |-----------------------------------------------------------------------------| r_work (start): 0.3703 rms_B_bonded: 3.52 r_work: 0.3565 rms_B_bonded: 4.10 restraints_weight: 0.5000 r_work (final): 0.3565 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7551 moved from start: 0.4121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 18081 Z= 0.128 Angle : 0.571 17.139 24680 Z= 0.279 Chirality : 0.042 0.275 2791 Planarity : 0.004 0.048 3195 Dihedral : 6.510 80.227 2574 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.38 % Favored : 92.57 % Rotamer: Outliers : 2.06 % Allowed : 19.06 % Favored : 78.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.46 (0.19), residues: 2249 helix: 0.98 (0.18), residues: 943 sheet: -1.22 (0.31), residues: 313 loop : -1.22 (0.21), residues: 993 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 32 TYR 0.020 0.001 TYR C 53 PHE 0.025 0.002 PHE C 300 TRP 0.009 0.001 TRP A 337 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00296 (18080) covalent geometry : angle 0.57096 (24678) SS BOND : bond 0.00413 ( 1) SS BOND : angle 2.50816 ( 2) hydrogen bonds : bond 0.03612 ( 706) hydrogen bonds : angle 4.56306 ( 2004) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4498 Ramachandran restraints generated. 2249 Oldfield, 0 Emsley, 2249 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 123 time to evaluate : 0.658 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 478 GLU cc_start: 0.3311 (OUTLIER) cc_final: 0.2418 (tp30) REVERT: A 520 PHE cc_start: 0.7359 (t80) cc_final: 0.7118 (t80) REVERT: A 521 GLU cc_start: 0.8460 (tp30) cc_final: 0.8122 (pt0) REVERT: A 549 ILE cc_start: 0.7321 (mt) cc_final: 0.7009 (mt) REVERT: A 673 PHE cc_start: 0.7805 (OUTLIER) cc_final: 0.7527 (m-80) REVERT: A 717 MET cc_start: 0.5665 (ptp) cc_final: 0.3281 (ppp) REVERT: A 773 MET cc_start: 0.6328 (OUTLIER) cc_final: 0.5395 (mpp) REVERT: A 794 MET cc_start: 0.4012 (mmp) cc_final: 0.3758 (mmm) REVERT: A 850 MET cc_start: 0.7903 (pmm) cc_final: 0.7685 (pmm) REVERT: A 869 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8450 (mp) REVERT: B 19 TYR cc_start: 0.6221 (t80) cc_final: 0.5810 (t80) REVERT: B 47 ARG cc_start: 0.7399 (mtp85) cc_final: 0.6854 (mtp85) REVERT: B 112 GLN cc_start: 0.7051 (OUTLIER) cc_final: 0.6269 (mp-120) REVERT: B 135 LYS cc_start: 0.6986 (tppt) cc_final: 0.6584 (mmmm) REVERT: B 137 GLU cc_start: 0.7272 (mm-30) cc_final: 0.7041 (mm-30) REVERT: B 163 MET cc_start: 0.8142 (tmm) cc_final: 0.7843 (tmm) REVERT: B 188 THR cc_start: 0.8474 (m) cc_final: 0.8213 (t) REVERT: B 217 PHE cc_start: 0.7351 (m-10) cc_final: 0.7000 (m-10) REVERT: B 231 GLU cc_start: 0.7715 (tm-30) cc_final: 0.7190 (tm-30) REVERT: B 467 ASN cc_start: 0.7320 (t0) cc_final: 0.6945 (t0) REVERT: B 610 THR cc_start: 0.5698 (OUTLIER) cc_final: 0.5490 (p) REVERT: C 113 MET cc_start: 0.7693 (tpt) cc_final: 0.7173 (tpt) REVERT: C 117 ARG cc_start: 0.7838 (tpp80) cc_final: 0.7450 (mmt90) REVERT: C 128 GLN cc_start: 0.7776 (tp40) cc_final: 0.6824 (mm110) REVERT: C 158 MET cc_start: 0.7830 (tpt) cc_final: 0.7445 (tpt) REVERT: C 299 ARG cc_start: 0.8380 (tmt170) cc_final: 0.7286 (tpt170) REVERT: C 308 ARG cc_start: 0.5470 (mmm160) cc_final: 0.5230 (mtp85) REVERT: C 460 MET cc_start: 0.8418 (tpp) cc_final: 0.8195 (tpp) REVERT: C 560 ARG cc_start: 0.7899 (ptp90) cc_final: 0.7575 (ptp90) REVERT: C 597 MET cc_start: 0.4229 (tpt) cc_final: 0.3153 (tpt) outliers start: 37 outliers final: 27 residues processed: 154 average time/residue: 0.1637 time to fit residues: 36.7782 Evaluate side-chains 152 residues out of total 1800 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 119 time to evaluate : 0.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 CYS Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 574 TYR Chi-restraints excluded: chain A residue 673 PHE Chi-restraints excluded: chain A residue 736 VAL Chi-restraints excluded: chain A residue 741 ASP Chi-restraints excluded: chain A residue 749 THR Chi-restraints excluded: chain A residue 773 MET Chi-restraints excluded: chain A residue 826 THR Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 869 ILE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 388 THR Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 610 THR Chi-restraints excluded: chain B residue 736 LYS Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 375 VAL Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 602 LEU Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 786 VAL Chi-restraints excluded: chain C residue 791 VAL Chi-restraints excluded: chain C residue 810 LEU Chi-restraints excluded: chain C residue 815 VAL Chi-restraints excluded: chain C residue 824 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 225 random chunks: chunk 139 optimal weight: 0.9990 chunk 149 optimal weight: 5.9990 chunk 49 optimal weight: 10.0000 chunk 61 optimal weight: 0.0050 chunk 32 optimal weight: 0.9980 chunk 12 optimal weight: 8.9990 chunk 173 optimal weight: 6.9990 chunk 20 optimal weight: 0.0030 chunk 21 optimal weight: 0.9990 chunk 223 optimal weight: 0.0000 chunk 92 optimal weight: 0.9990 overall best weight: 0.4010 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 833 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 HIS ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4232 r_free = 0.4232 target = 0.122255 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.094639 restraints weight = 51275.583| |-----------------------------------------------------------------------------| r_work (start): 0.3740 rms_B_bonded: 3.13 r_work: 0.3630 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3630 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7450 moved from start: 0.4169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 18081 Z= 0.101 Angle : 0.555 17.378 24680 Z= 0.269 Chirality : 0.041 0.276 2791 Planarity : 0.004 0.048 3195 Dihedral : 6.428 79.264 2574 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 8.80 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.40 % Favored : 93.55 % Rotamer: Outliers : 1.67 % Allowed : 19.78 % Favored : 78.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.35 (0.19), residues: 2249 helix: 1.10 (0.18), residues: 947 sheet: -1.18 (0.31), residues: 313 loop : -1.20 (0.21), residues: 989 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 32 TYR 0.018 0.001 TYR B 30 PHE 0.025 0.001 PHE A 666 TRP 0.010 0.001 TRP B 507 HIS 0.007 0.001 HIS A 770 Details of bonding type rmsd covalent geometry : bond 0.00225 (18080) covalent geometry : angle 0.55490 (24678) SS BOND : bond 0.00353 ( 1) SS BOND : angle 1.88991 ( 2) hydrogen bonds : bond 0.03201 ( 706) hydrogen bonds : angle 4.44031 ( 2004) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4644.49 seconds wall clock time: 80 minutes 11.88 seconds (4811.88 seconds total)