Starting phenix.real_space_refine on Wed Jun 26 03:33:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.49 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8yf0_39206/06_2024/8yf0_39206.pdb" } resolution = 3.49 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.043 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 70 5.16 5 C 5989 2.51 5 N 1519 2.21 5 O 1603 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 182": "OE1" <-> "OE2" Residue "B PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 641": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 644": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 479": "OD1" <-> "OD2" Residue "C GLU 648": "OE1" <-> "OE2" Residue "C PHE 704": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 9181 Number of models: 1 Model: "" Number of chains: 2 Chain: "B" Number of atoms: 4505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 567, 4505 Classifications: {'peptide': 567} Link IDs: {'PTRANS': 13, 'TRANS': 553} Chain breaks: 1 Chain: "C" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 592, 4676 Classifications: {'peptide': 592} Link IDs: {'PTRANS': 15, 'TRANS': 576} Chain breaks: 1 Time building chain proxies: 6.09, per 1000 atoms: 0.66 Number of scatterers: 9181 At special positions: 0 Unit cell: (117.432, 100.656, 129.548, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 70 16.00 O 1603 8.00 N 1519 7.00 C 5989 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.49 Conformation dependent library (CDL) restraints added in 1.5 seconds 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2100 Finding SS restraints... Secondary structure from input PDB file: 45 helices and 4 sheets defined 73.6% alpha, 2.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.73 Creating SS restraints... Processing helix chain 'B' and resid 133 through 160 removed outlier: 4.287A pdb=" N GLY B 160 " --> pdb=" O LEU B 156 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 188 removed outlier: 3.932A pdb=" N LEU B 174 " --> pdb=" O PHE B 170 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ALA B 175 " --> pdb=" O VAL B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 194 removed outlier: 3.892A pdb=" N GLU B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 197 No H-bonds generated for 'chain 'B' and resid 195 through 197' Processing helix chain 'B' and resid 200 through 230 removed outlier: 3.964A pdb=" N MET B 206 " --> pdb=" O SER B 202 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY B 208 " --> pdb=" O LYS B 204 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LEU B 209 " --> pdb=" O GLY B 205 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ASP B 227 " --> pdb=" O GLY B 223 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ARG B 228 " --> pdb=" O GLY B 224 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLY B 230 " --> pdb=" O ALA B 226 " (cutoff:3.500A) Processing helix chain 'B' and resid 230 through 250 removed outlier: 3.621A pdb=" N ASN B 242 " --> pdb=" O SER B 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 254 through 270 removed outlier: 3.958A pdb=" N LEU B 259 " --> pdb=" O TYR B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 271 through 284 removed outlier: 3.543A pdb=" N ILE B 275 " --> pdb=" O GLY B 271 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE B 283 " --> pdb=" O TYR B 279 " (cutoff:3.500A) Processing helix chain 'B' and resid 288 through 295 removed outlier: 3.578A pdb=" N HIS B 292 " --> pdb=" O LYS B 288 " (cutoff:3.500A) Processing helix chain 'B' and resid 296 through 315 removed outlier: 3.818A pdb=" N TRP B 300 " --> pdb=" O LEU B 296 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE B 315 " --> pdb=" O ALA B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 318 through 322 removed outlier: 3.628A pdb=" N SER B 321 " --> pdb=" O TYR B 318 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N PHE B 322 " --> pdb=" O GLY B 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 318 through 322' Processing helix chain 'B' and resid 332 through 352 removed outlier: 3.580A pdb=" N LEU B 338 " --> pdb=" O ARG B 334 " (cutoff:3.500A) Proline residue: B 343 - end of helix Processing helix chain 'B' and resid 357 through 365 removed outlier: 3.908A pdb=" N PHE B 361 " --> pdb=" O SER B 357 " (cutoff:3.500A) Processing helix chain 'B' and resid 367 through 385 removed outlier: 3.783A pdb=" N THR B 380 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ASN B 381 " --> pdb=" O VAL B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 388 through 403 Processing helix chain 'B' and resid 416 through 439 removed outlier: 3.566A pdb=" N GLY B 421 " --> pdb=" O TYR B 417 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER B 426 " --> pdb=" O VAL B 422 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 467 removed outlier: 4.126A pdb=" N PHE B 459 " --> pdb=" O PHE B 455 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N SER B 460 " --> pdb=" O THR B 456 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TYR B 461 " --> pdb=" O MET B 457 " (cutoff:3.500A) Processing helix chain 'B' and resid 467 through 482 removed outlier: 4.169A pdb=" N MET B 471 " --> pdb=" O TRP B 467 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N SER B 482 " --> pdb=" O VAL B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 587 through 622 removed outlier: 4.672A pdb=" N GLU B 592 " --> pdb=" O THR B 588 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N GLY B 593 " --> pdb=" O GLY B 589 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N MET B 596 " --> pdb=" O GLU B 592 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU B 609 " --> pdb=" O THR B 605 " (cutoff:3.500A) Proline residue: B 610 - end of helix removed outlier: 3.868A pdb=" N VAL B 614 " --> pdb=" O PRO B 610 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER B 615 " --> pdb=" O GLY B 611 " (cutoff:3.500A) Processing helix chain 'B' and resid 625 through 644 removed outlier: 4.307A pdb=" N ALA B 629 " --> pdb=" O LEU B 625 " (cutoff:3.500A) Processing helix chain 'B' and resid 649 through 677 Processing helix chain 'B' and resid 681 through 708 removed outlier: 3.833A pdb=" N ILE B 701 " --> pdb=" O ALA B 697 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N SER B 706 " --> pdb=" O SER B 702 " (cutoff:3.500A) Processing helix chain 'C' and resid 134 through 160 Processing helix chain 'C' and resid 162 through 188 removed outlier: 3.586A pdb=" N TRP C 166 " --> pdb=" O GLY C 162 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA C 175 " --> pdb=" O VAL C 171 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 196 Processing helix chain 'C' and resid 200 through 205 removed outlier: 4.297A pdb=" N GLY C 205 " --> pdb=" O SER C 202 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 230 removed outlier: 4.181A pdb=" N VAL C 211 " --> pdb=" O LEU C 207 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N TYR C 212 " --> pdb=" O GLY C 208 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG C 228 " --> pdb=" O GLY C 224 " (cutoff:3.500A) Processing helix chain 'C' and resid 230 through 252 removed outlier: 3.694A pdb=" N SER C 250 " --> pdb=" O ALA C 246 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N PHE C 251 " --> pdb=" O PHE C 247 " (cutoff:3.500A) Processing helix chain 'C' and resid 254 through 271 removed outlier: 4.010A pdb=" N GLY C 271 " --> pdb=" O VAL C 267 " (cutoff:3.500A) Processing helix chain 'C' and resid 272 through 282 Processing helix chain 'C' and resid 288 through 295 Processing helix chain 'C' and resid 295 through 315 removed outlier: 4.413A pdb=" N PHE C 299 " --> pdb=" O TRP C 295 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLY C 304 " --> pdb=" O TRP C 300 " (cutoff:3.500A) Processing helix chain 'C' and resid 331 through 340 Processing helix chain 'C' and resid 341 through 352 Processing helix chain 'C' and resid 357 through 365 removed outlier: 3.644A pdb=" N PHE C 361 " --> pdb=" O SER C 357 " (cutoff:3.500A) Processing helix chain 'C' and resid 366 through 385 removed outlier: 3.528A pdb=" N ALA C 370 " --> pdb=" O LYS C 366 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG C 383 " --> pdb=" O ASP C 379 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ALA C 384 " --> pdb=" O THR C 380 " (cutoff:3.500A) Processing helix chain 'C' and resid 387 through 400 removed outlier: 4.723A pdb=" N VAL C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N PHE C 392 " --> pdb=" O PRO C 388 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER C 393 " --> pdb=" O GLU C 389 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N VAL C 394 " --> pdb=" O ARG C 390 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 439 removed outlier: 3.732A pdb=" N PHE C 439 " --> pdb=" O PHE C 435 " (cutoff:3.500A) Processing helix chain 'C' and resid 443 through 466 removed outlier: 3.689A pdb=" N GLY C 452 " --> pdb=" O LEU C 448 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N PHE C 459 " --> pdb=" O PHE C 455 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N SER C 460 " --> pdb=" O THR C 456 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY C 463 " --> pdb=" O PHE C 459 " (cutoff:3.500A) Processing helix chain 'C' and resid 466 through 483 Processing helix chain 'C' and resid 590 through 622 Proline residue: C 610 - end of helix removed outlier: 4.030A pdb=" N ASP C 620 " --> pdb=" O ALA C 616 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LYS C 621 " --> pdb=" O LEU C 617 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE C 622 " --> pdb=" O LEU C 618 " (cutoff:3.500A) Processing helix chain 'C' and resid 626 through 644 Processing helix chain 'C' and resid 647 through 677 removed outlier: 4.041A pdb=" N VAL C 661 " --> pdb=" O LEU C 657 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ASN C 667 " --> pdb=" O ILE C 663 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ALA C 668 " --> pdb=" O ALA C 664 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU C 669 " --> pdb=" O SER C 665 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASP C 670 " --> pdb=" O TRP C 666 " (cutoff:3.500A) Processing helix chain 'C' and resid 678 through 707 removed outlier: 4.638A pdb=" N THR C 683 " --> pdb=" O SER C 679 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N THR C 684 " --> pdb=" O ASP C 680 " (cutoff:3.500A) Processing helix chain 'C' and resid 713 through 726 Processing sheet with id=AA1, first strand: chain 'B' and resid 485 through 487 removed outlier: 3.615A pdb=" N ILE B 505 " --> pdb=" O LYS B 485 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 521 through 526 removed outlier: 6.346A pdb=" N LYS B 522 " --> pdb=" O ASN B 543 " (cutoff:3.500A) removed outlier: 8.593A pdb=" N PHE B 545 " --> pdb=" O LYS B 522 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N VAL B 524 " --> pdb=" O PHE B 545 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'C' and resid 504 through 507 removed outlier: 5.965A pdb=" N GLN C 504 " --> pdb=" O SER C 525 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N GLU C 527 " --> pdb=" O GLN C 504 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N HIS C 506 " --> pdb=" O GLU C 527 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 530 through 532 removed outlier: 5.780A pdb=" N PHE C 531 " --> pdb=" O ILE C 552 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 595 hydrogen bonds defined for protein. 1779 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.52 Time building geometry restraints manager: 3.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2844 1.34 - 1.46: 1917 1.46 - 1.58: 4563 1.58 - 1.70: 0 1.70 - 1.81: 112 Bond restraints: 9436 Sorted by residual: bond pdb=" N TYR B 152 " pdb=" CA TYR B 152 " ideal model delta sigma weight residual 1.459 1.425 0.034 1.17e-02 7.31e+03 8.26e+00 bond pdb=" CA TYR B 152 " pdb=" C TYR B 152 " ideal model delta sigma weight residual 1.524 1.498 0.026 1.24e-02 6.50e+03 4.54e+00 bond pdb=" C GLN B 151 " pdb=" N TYR B 152 " ideal model delta sigma weight residual 1.334 1.308 0.026 1.23e-02 6.61e+03 4.31e+00 bond pdb=" CG1 ILE B 210 " pdb=" CD1 ILE B 210 " ideal model delta sigma weight residual 1.513 1.448 0.065 3.90e-02 6.57e+02 2.75e+00 bond pdb=" C THR C 456 " pdb=" O THR C 456 " ideal model delta sigma weight residual 1.236 1.220 0.017 1.26e-02 6.30e+03 1.76e+00 ... (remaining 9431 not shown) Histogram of bond angle deviations from ideal: 95.56 - 103.27: 76 103.27 - 110.99: 3263 110.99 - 118.70: 3970 118.70 - 126.41: 5293 126.41 - 134.12: 162 Bond angle restraints: 12764 Sorted by residual: angle pdb=" N TYR B 152 " pdb=" CA TYR B 152 " pdb=" C TYR B 152 " ideal model delta sigma weight residual 110.97 107.08 3.89 1.09e+00 8.42e-01 1.27e+01 angle pdb=" CB MET B 634 " pdb=" CG MET B 634 " pdb=" SD MET B 634 " ideal model delta sigma weight residual 112.70 121.78 -9.08 3.00e+00 1.11e-01 9.15e+00 angle pdb=" C SER C 272 " pdb=" N ILE C 273 " pdb=" CA ILE C 273 " ideal model delta sigma weight residual 120.33 122.59 -2.26 8.00e-01 1.56e+00 8.00e+00 angle pdb=" C PHE B 640 " pdb=" N PHE B 641 " pdb=" CA PHE B 641 " ideal model delta sigma weight residual 121.14 116.23 4.91 1.75e+00 3.27e-01 7.86e+00 angle pdb=" C ASP B 586 " pdb=" CA ASP B 586 " pdb=" CB ASP B 586 " ideal model delta sigma weight residual 110.42 115.96 -5.54 1.99e+00 2.53e-01 7.74e+00 ... (remaining 12759 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.78: 4785 17.78 - 35.56: 486 35.56 - 53.35: 79 53.35 - 71.13: 22 71.13 - 88.91: 3 Dihedral angle restraints: 5375 sinusoidal: 2080 harmonic: 3295 Sorted by residual: dihedral pdb=" CA HIS C 292 " pdb=" C HIS C 292 " pdb=" N LEU C 293 " pdb=" CA LEU C 293 " ideal model delta harmonic sigma weight residual 180.00 163.63 16.37 0 5.00e+00 4.00e-02 1.07e+01 dihedral pdb=" CA TRP C 222 " pdb=" C TRP C 222 " pdb=" N GLY C 223 " pdb=" CA GLY C 223 " ideal model delta harmonic sigma weight residual 180.00 163.65 16.35 0 5.00e+00 4.00e-02 1.07e+01 dihedral pdb=" CA VAL C 189 " pdb=" C VAL C 189 " pdb=" N LEU C 190 " pdb=" CA LEU C 190 " ideal model delta harmonic sigma weight residual 180.00 163.75 16.25 0 5.00e+00 4.00e-02 1.06e+01 ... (remaining 5372 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 938 0.036 - 0.072: 328 0.072 - 0.107: 82 0.107 - 0.143: 20 0.143 - 0.179: 3 Chirality restraints: 1371 Sorted by residual: chirality pdb=" CG LEU B 689 " pdb=" CB LEU B 689 " pdb=" CD1 LEU B 689 " pdb=" CD2 LEU B 689 " both_signs ideal model delta sigma weight residual False -2.59 -2.41 -0.18 2.00e-01 2.50e+01 8.00e-01 chirality pdb=" CG LEU B 603 " pdb=" CB LEU B 603 " pdb=" CD1 LEU B 603 " pdb=" CD2 LEU B 603 " both_signs ideal model delta sigma weight residual False -2.59 -2.42 -0.17 2.00e-01 2.50e+01 7.33e-01 chirality pdb=" CB THR C 456 " pdb=" CA THR C 456 " pdb=" OG1 THR C 456 " pdb=" CG2 THR C 456 " both_signs ideal model delta sigma weight residual False 2.55 2.40 0.15 2.00e-01 2.50e+01 5.79e-01 ... (remaining 1368 not shown) Planarity restraints: 1606 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE B 468 " -0.036 5.00e-02 4.00e+02 5.36e-02 4.59e+00 pdb=" N PRO B 469 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO B 469 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO B 469 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 222 " 0.012 2.00e-02 2.50e+03 1.10e-02 3.02e+00 pdb=" CG TRP C 222 " -0.030 2.00e-02 2.50e+03 pdb=" CD1 TRP C 222 " 0.012 2.00e-02 2.50e+03 pdb=" CD2 TRP C 222 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP C 222 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP C 222 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP C 222 " 0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 222 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 222 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP C 222 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 220 " 0.014 2.00e-02 2.50e+03 1.22e-02 2.60e+00 pdb=" CG PHE B 220 " -0.028 2.00e-02 2.50e+03 pdb=" CD1 PHE B 220 " 0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE B 220 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHE B 220 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE B 220 " 0.004 2.00e-02 2.50e+03 pdb=" CZ PHE B 220 " 0.002 2.00e-02 2.50e+03 ... (remaining 1603 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 2307 2.80 - 3.32: 9479 3.32 - 3.85: 15436 3.85 - 4.37: 17042 4.37 - 4.90: 29059 Nonbonded interactions: 73323 Sorted by model distance: nonbonded pdb=" O GLN B 253 " pdb=" OG1 THR B 257 " model vdw 2.271 2.440 nonbonded pdb=" OH TYR C 169 " pdb=" O TRP C 295 " model vdw 2.284 2.440 nonbonded pdb=" OH TYR B 279 " pdb=" O PRO B 355 " model vdw 2.289 2.440 nonbonded pdb=" O TYR B 443 " pdb=" OG1 THR B 447 " model vdw 2.290 2.440 nonbonded pdb=" OD2 ASP B 196 " pdb=" NE1 TRP B 333 " model vdw 2.295 2.520 ... (remaining 73318 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'B' selection = (chain 'C' and resid 133 through 709) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.020 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: 4.370 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 26.880 Find NCS groups from input model: 0.540 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.890 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6081 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 : 0.003 0.065 9436 Z= 0.192 Angle : 0.593 9.075 12764 Z= 0.314 Chirality : 0.040 0.179 1371 Planarity : 0.003 0.054 1606 Dihedral : 14.647 88.910 3275 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 0.00 % Allowed : 0.51 % Favored : 99.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.25), residues: 1151 helix: 1.23 (0.19), residues: 770 sheet: -0.36 (1.84), residues: 10 loop : -0.46 (0.35), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP C 222 HIS 0.005 0.001 HIS C 378 PHE 0.028 0.001 PHE B 220 TYR 0.018 0.001 TYR B 306 ARG 0.009 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 171 time to evaluate : 0.947 Fit side-chains revert: symmetry clash REVERT: B 298 MET cc_start: 0.5694 (mmp) cc_final: 0.5417 (mmp) REVERT: B 454 TRP cc_start: 0.5900 (m100) cc_final: 0.5261 (m-10) REVERT: B 470 ASP cc_start: 0.8060 (m-30) cc_final: 0.7800 (m-30) REVERT: B 596 MET cc_start: 0.7095 (ppp) cc_final: 0.6822 (ppp) REVERT: C 324 MET cc_start: 0.2572 (mtp) cc_final: 0.2284 (mtp) REVERT: C 457 MET cc_start: 0.6210 (tmm) cc_final: 0.5987 (tmm) REVERT: C 464 LEU cc_start: 0.7313 (mm) cc_final: 0.7049 (mm) outliers start: 0 outliers final: 0 residues processed: 171 average time/residue: 0.1720 time to fit residues: 43.1138 Evaluate side-chains 148 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 148 time to evaluate : 0.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 97 optimal weight: 30.0000 chunk 87 optimal weight: 0.5980 chunk 48 optimal weight: 0.9990 chunk 29 optimal weight: 6.9990 chunk 58 optimal weight: 0.7980 chunk 46 optimal weight: 4.9990 chunk 90 optimal weight: 10.0000 chunk 34 optimal weight: 9.9990 chunk 54 optimal weight: 5.9990 chunk 67 optimal weight: 2.9990 chunk 104 optimal weight: 1.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6196 moved from start: 0.1036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 9436 Z= 0.241 Angle : 0.604 10.948 12764 Z= 0.310 Chirality : 0.040 0.139 1371 Planarity : 0.004 0.067 1606 Dihedral : 4.197 17.032 1253 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 0.82 % Allowed : 10.61 % Favored : 88.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.25), residues: 1151 helix: 1.23 (0.18), residues: 770 sheet: -0.22 (1.90), residues: 10 loop : -0.51 (0.34), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP C 222 HIS 0.005 0.001 HIS C 292 PHE 0.021 0.002 PHE C 658 TYR 0.032 0.002 TYR B 462 ARG 0.004 0.000 ARG B 228 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 156 time to evaluate : 1.101 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 152 TYR cc_start: 0.7060 (t80) cc_final: 0.6846 (t80) REVERT: B 212 TYR cc_start: 0.8081 (OUTLIER) cc_final: 0.7878 (m-80) REVERT: B 216 MET cc_start: 0.6244 (ptp) cc_final: 0.5918 (ptp) REVERT: B 298 MET cc_start: 0.5825 (mmp) cc_final: 0.5242 (mmp) REVERT: B 470 ASP cc_start: 0.8177 (m-30) cc_final: 0.7865 (m-30) REVERT: B 596 MET cc_start: 0.6904 (ppp) cc_final: 0.6318 (tpp) REVERT: C 324 MET cc_start: 0.2742 (mtp) cc_final: 0.2482 (mtp) REVERT: C 332 SER cc_start: 0.8148 (p) cc_final: 0.7735 (m) REVERT: C 464 LEU cc_start: 0.7311 (mm) cc_final: 0.6903 (mm) outliers start: 8 outliers final: 4 residues processed: 159 average time/residue: 0.1762 time to fit residues: 41.3785 Evaluate side-chains 148 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 143 time to evaluate : 0.881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 636 CYS Chi-restraints excluded: chain C residue 655 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 58 optimal weight: 0.7980 chunk 32 optimal weight: 6.9990 chunk 86 optimal weight: 1.9990 chunk 71 optimal weight: 0.7980 chunk 28 optimal weight: 5.9990 chunk 104 optimal weight: 0.0470 chunk 113 optimal weight: 0.4980 chunk 93 optimal weight: 30.0000 chunk 103 optimal weight: 0.7980 chunk 35 optimal weight: 7.9990 chunk 83 optimal weight: 4.9990 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6126 moved from start: 0.1231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 9436 Z= 0.162 Angle : 0.556 10.298 12764 Z= 0.283 Chirality : 0.038 0.129 1371 Planarity : 0.003 0.064 1606 Dihedral : 4.102 19.293 1253 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 11.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 1.24 % Allowed : 13.90 % Favored : 84.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.18 (0.25), residues: 1151 helix: 1.45 (0.19), residues: 770 sheet: -0.09 (1.94), residues: 10 loop : -0.52 (0.34), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 222 HIS 0.004 0.001 HIS C 292 PHE 0.023 0.001 PHE B 640 TYR 0.028 0.001 TYR B 169 ARG 0.005 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 154 time to evaluate : 1.022 Fit side-chains revert: symmetry clash REVERT: B 152 TYR cc_start: 0.7061 (t80) cc_final: 0.6742 (t80) REVERT: B 212 TYR cc_start: 0.8087 (OUTLIER) cc_final: 0.7674 (m-80) REVERT: B 298 MET cc_start: 0.5755 (mmp) cc_final: 0.5265 (mmp) REVERT: B 470 ASP cc_start: 0.8173 (m-30) cc_final: 0.7886 (m-30) REVERT: C 310 MET cc_start: 0.6485 (mmm) cc_final: 0.6241 (mtt) REVERT: C 324 MET cc_start: 0.2648 (mtp) cc_final: 0.2380 (mtp) REVERT: C 464 LEU cc_start: 0.7270 (mm) cc_final: 0.6738 (mm) outliers start: 12 outliers final: 8 residues processed: 158 average time/residue: 0.1853 time to fit residues: 42.2926 Evaluate side-chains 154 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 145 time to evaluate : 0.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 655 LEU Chi-restraints excluded: chain C residue 665 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 103 optimal weight: 1.9990 chunk 78 optimal weight: 7.9990 chunk 54 optimal weight: 9.9990 chunk 11 optimal weight: 4.9990 chunk 49 optimal weight: 0.9980 chunk 70 optimal weight: 0.5980 chunk 104 optimal weight: 0.5980 chunk 111 optimal weight: 0.7980 chunk 99 optimal weight: 5.9990 chunk 29 optimal weight: 7.9990 chunk 92 optimal weight: 30.0000 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6169 moved from start: 0.1410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9436 Z= 0.190 Angle : 0.573 10.708 12764 Z= 0.293 Chirality : 0.039 0.131 1371 Planarity : 0.004 0.065 1606 Dihedral : 4.080 19.466 1253 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 11.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 1.75 % Allowed : 15.86 % Favored : 82.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.25), residues: 1151 helix: 1.41 (0.18), residues: 771 sheet: -0.03 (1.93), residues: 10 loop : -0.53 (0.34), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 222 HIS 0.004 0.001 HIS C 292 PHE 0.022 0.001 PHE B 435 TYR 0.027 0.001 TYR B 169 ARG 0.005 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 153 time to evaluate : 0.881 Fit side-chains revert: symmetry clash REVERT: B 152 TYR cc_start: 0.7007 (t80) cc_final: 0.6803 (t80) REVERT: B 212 TYR cc_start: 0.8098 (OUTLIER) cc_final: 0.6394 (t80) REVERT: B 216 MET cc_start: 0.6457 (ptp) cc_final: 0.6135 (ptp) REVERT: B 295 TRP cc_start: 0.7405 (m100) cc_final: 0.7030 (m100) REVERT: B 298 MET cc_start: 0.5930 (mmp) cc_final: 0.5308 (mmp) REVERT: B 369 GLU cc_start: 0.8462 (mp0) cc_final: 0.8211 (mp0) REVERT: B 596 MET cc_start: 0.7036 (OUTLIER) cc_final: 0.6681 (tmm) REVERT: B 686 PHE cc_start: 0.8496 (OUTLIER) cc_final: 0.8264 (t80) REVERT: C 148 LEU cc_start: 0.8346 (mm) cc_final: 0.8139 (pp) REVERT: C 317 HIS cc_start: 0.6644 (t70) cc_final: 0.6360 (t70) REVERT: C 324 MET cc_start: 0.2744 (mtp) cc_final: 0.2480 (mtp) REVERT: C 464 LEU cc_start: 0.7340 (mm) cc_final: 0.6825 (mm) outliers start: 17 outliers final: 9 residues processed: 160 average time/residue: 0.1786 time to fit residues: 41.4406 Evaluate side-chains 158 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 146 time to evaluate : 0.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 446 ILE Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain B residue 686 PHE Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 655 LEU Chi-restraints excluded: chain C residue 665 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 63 optimal weight: 1.9990 chunk 1 optimal weight: 4.9990 chunk 82 optimal weight: 2.9990 chunk 45 optimal weight: 2.9990 chunk 94 optimal weight: 9.9990 chunk 76 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 56 optimal weight: 20.0000 chunk 99 optimal weight: 20.0000 chunk 28 optimal weight: 8.9990 chunk 37 optimal weight: 6.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 401 HIS C 568 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6405 moved from start: 0.2278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 9436 Z= 0.462 Angle : 0.809 12.097 12764 Z= 0.419 Chirality : 0.046 0.170 1371 Planarity : 0.005 0.068 1606 Dihedral : 4.809 23.722 1253 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 17.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 3.40 % Allowed : 17.61 % Favored : 78.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.24), residues: 1151 helix: 0.31 (0.18), residues: 766 sheet: 0.02 (1.96), residues: 10 loop : -0.63 (0.34), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP B 222 HIS 0.010 0.002 HIS C 292 PHE 0.029 0.003 PHE C 468 TYR 0.031 0.003 TYR B 169 ARG 0.008 0.001 ARG C 262 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 147 time to evaluate : 0.924 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 261 CYS cc_start: 0.6918 (OUTLIER) cc_final: 0.6605 (t) REVERT: C 317 HIS cc_start: 0.6599 (t70) cc_final: 0.6369 (t-90) REVERT: C 324 MET cc_start: 0.3053 (mtp) cc_final: 0.2827 (mtp) REVERT: C 464 LEU cc_start: 0.7459 (mm) cc_final: 0.6971 (mm) REVERT: C 599 PHE cc_start: 0.7136 (OUTLIER) cc_final: 0.6454 (t80) outliers start: 33 outliers final: 24 residues processed: 169 average time/residue: 0.1927 time to fit residues: 46.4326 Evaluate side-chains 164 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 138 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 227 ASP Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 446 ILE Chi-restraints excluded: chain B residue 458 SER Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 603 LEU Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain B residue 689 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 186 VAL Chi-restraints excluded: chain C residue 273 ILE Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 603 LEU Chi-restraints excluded: chain C residue 636 CYS Chi-restraints excluded: chain C residue 655 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 100 optimal weight: 0.9990 chunk 21 optimal weight: 2.9990 chunk 65 optimal weight: 0.6980 chunk 27 optimal weight: 7.9990 chunk 111 optimal weight: 0.5980 chunk 92 optimal weight: 9.9990 chunk 51 optimal weight: 0.9990 chunk 9 optimal weight: 4.9990 chunk 36 optimal weight: 20.0000 chunk 58 optimal weight: 2.9990 chunk 107 optimal weight: 0.5980 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 612 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 568 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6235 moved from start: 0.2128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 9436 Z= 0.197 Angle : 0.619 11.837 12764 Z= 0.314 Chirality : 0.039 0.158 1371 Planarity : 0.004 0.067 1606 Dihedral : 4.406 20.707 1253 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.99 % Allowed : 19.26 % Favored : 77.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.25), residues: 1151 helix: 0.94 (0.18), residues: 772 sheet: -0.04 (1.96), residues: 10 loop : -0.59 (0.34), residues: 369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP C 222 HIS 0.004 0.001 HIS C 292 PHE 0.029 0.001 PHE B 640 TYR 0.029 0.002 TYR B 169 ARG 0.006 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 148 time to evaluate : 1.005 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 212 TYR cc_start: 0.8196 (OUTLIER) cc_final: 0.6578 (t80) REVERT: B 261 CYS cc_start: 0.6607 (OUTLIER) cc_final: 0.6334 (t) REVERT: B 298 MET cc_start: 0.6833 (mmp) cc_final: 0.6384 (mmm) REVERT: B 468 PHE cc_start: 0.6520 (p90) cc_final: 0.6205 (p90) REVERT: B 658 PHE cc_start: 0.6228 (OUTLIER) cc_final: 0.5848 (t80) REVERT: C 317 HIS cc_start: 0.6375 (t70) cc_final: 0.6133 (t70) REVERT: C 324 MET cc_start: 0.2835 (mtp) cc_final: 0.2619 (mtp) REVERT: C 464 LEU cc_start: 0.7383 (mm) cc_final: 0.6845 (mm) REVERT: C 599 PHE cc_start: 0.7064 (OUTLIER) cc_final: 0.6579 (t80) outliers start: 29 outliers final: 15 residues processed: 165 average time/residue: 0.1930 time to fit residues: 46.4370 Evaluate side-chains 163 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 144 time to evaluate : 0.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 227 ASP Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 603 LEU Chi-restraints excluded: chain B residue 641 PHE Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 658 PHE Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 636 CYS Chi-restraints excluded: chain C residue 655 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 12 optimal weight: 2.9990 chunk 63 optimal weight: 2.9990 chunk 81 optimal weight: 0.0020 chunk 62 optimal weight: 5.9990 chunk 93 optimal weight: 30.0000 chunk 110 optimal weight: 1.9990 chunk 69 optimal weight: 0.5980 chunk 67 optimal weight: 1.9990 chunk 51 optimal weight: 0.8980 chunk 68 optimal weight: 0.8980 chunk 44 optimal weight: 30.0000 overall best weight: 0.8790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 612 ASN ** B 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6226 moved from start: 0.2130 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9436 Z= 0.197 Angle : 0.626 11.886 12764 Z= 0.318 Chirality : 0.039 0.149 1371 Planarity : 0.004 0.066 1606 Dihedral : 4.291 20.997 1253 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.57 % Allowed : 20.08 % Favored : 77.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.25), residues: 1151 helix: 1.13 (0.18), residues: 771 sheet: -0.12 (1.93), residues: 10 loop : -0.51 (0.34), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP C 222 HIS 0.004 0.001 HIS C 292 PHE 0.028 0.001 PHE B 184 TYR 0.029 0.001 TYR B 169 ARG 0.007 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 153 time to evaluate : 1.091 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 212 TYR cc_start: 0.8166 (OUTLIER) cc_final: 0.6511 (t80) REVERT: B 261 CYS cc_start: 0.6577 (OUTLIER) cc_final: 0.6319 (t) REVERT: B 468 PHE cc_start: 0.6587 (p90) cc_final: 0.6239 (p90) REVERT: B 658 PHE cc_start: 0.6177 (OUTLIER) cc_final: 0.5799 (t80) REVERT: C 148 LEU cc_start: 0.8746 (pp) cc_final: 0.8541 (mm) REVERT: C 317 HIS cc_start: 0.6332 (t70) cc_final: 0.6070 (t70) REVERT: C 324 MET cc_start: 0.2843 (mtp) cc_final: 0.2617 (mtp) REVERT: C 464 LEU cc_start: 0.7388 (mm) cc_final: 0.6846 (mm) REVERT: C 599 PHE cc_start: 0.6995 (OUTLIER) cc_final: 0.6455 (t80) outliers start: 25 outliers final: 18 residues processed: 167 average time/residue: 0.1833 time to fit residues: 43.8516 Evaluate side-chains 176 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 154 time to evaluate : 0.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 227 ASP Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 446 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 603 LEU Chi-restraints excluded: chain B residue 641 PHE Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 658 PHE Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 655 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 66 optimal weight: 0.9990 chunk 33 optimal weight: 1.9990 chunk 21 optimal weight: 3.9990 chunk 70 optimal weight: 0.5980 chunk 75 optimal weight: 0.0970 chunk 54 optimal weight: 9.9990 chunk 10 optimal weight: 0.9990 chunk 87 optimal weight: 0.9980 chunk 100 optimal weight: 0.2980 chunk 106 optimal weight: 0.7980 chunk 96 optimal weight: 6.9990 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6176 moved from start: 0.2161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 9436 Z= 0.178 Angle : 0.617 12.638 12764 Z= 0.310 Chirality : 0.038 0.133 1371 Planarity : 0.004 0.067 1606 Dihedral : 4.184 19.873 1253 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 2.27 % Allowed : 20.80 % Favored : 76.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.03 (0.25), residues: 1151 helix: 1.29 (0.18), residues: 771 sheet: -0.13 (1.92), residues: 10 loop : -0.47 (0.34), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 222 HIS 0.003 0.001 HIS C 292 PHE 0.037 0.001 PHE B 184 TYR 0.028 0.001 TYR B 169 ARG 0.007 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 159 time to evaluate : 0.867 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 212 TYR cc_start: 0.8071 (OUTLIER) cc_final: 0.6572 (t80) REVERT: B 261 CYS cc_start: 0.6425 (OUTLIER) cc_final: 0.6203 (t) REVERT: B 298 MET cc_start: 0.6565 (mmp) cc_final: 0.6350 (mmp) REVERT: B 468 PHE cc_start: 0.6636 (p90) cc_final: 0.6249 (p90) REVERT: B 658 PHE cc_start: 0.6099 (OUTLIER) cc_final: 0.5710 (t80) REVERT: C 148 LEU cc_start: 0.8716 (pp) cc_final: 0.8435 (mm) REVERT: C 317 HIS cc_start: 0.6390 (t70) cc_final: 0.6101 (t70) REVERT: C 464 LEU cc_start: 0.7314 (mm) cc_final: 0.6736 (mm) REVERT: C 599 PHE cc_start: 0.6992 (OUTLIER) cc_final: 0.6496 (t80) outliers start: 22 outliers final: 15 residues processed: 172 average time/residue: 0.1880 time to fit residues: 46.1434 Evaluate side-chains 172 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 153 time to evaluate : 1.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 641 PHE Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 658 PHE Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 655 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 103 optimal weight: 0.3980 chunk 106 optimal weight: 4.9990 chunk 62 optimal weight: 6.9990 chunk 44 optimal weight: 2.9990 chunk 81 optimal weight: 6.9990 chunk 31 optimal weight: 4.9990 chunk 93 optimal weight: 20.0000 chunk 97 optimal weight: 20.0000 chunk 102 optimal weight: 0.8980 chunk 67 optimal weight: 0.7980 chunk 109 optimal weight: 0.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 396 HIS ** B 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6234 moved from start: 0.2247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 9436 Z= 0.234 Angle : 0.654 12.535 12764 Z= 0.331 Chirality : 0.040 0.133 1371 Planarity : 0.004 0.067 1606 Dihedral : 4.240 19.918 1253 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 15.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.21 % Favored : 96.79 % Rotamer: Outliers : 2.37 % Allowed : 21.73 % Favored : 75.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.25), residues: 1151 helix: 1.20 (0.18), residues: 770 sheet: -0.16 (1.90), residues: 10 loop : -0.52 (0.34), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 222 HIS 0.005 0.001 HIS C 292 PHE 0.027 0.001 PHE B 640 TYR 0.031 0.002 TYR B 169 ARG 0.008 0.000 ARG C 157 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 151 time to evaluate : 0.881 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 212 TYR cc_start: 0.8125 (OUTLIER) cc_final: 0.6597 (t80) REVERT: B 261 CYS cc_start: 0.6571 (OUTLIER) cc_final: 0.6317 (t) REVERT: B 468 PHE cc_start: 0.6658 (p90) cc_final: 0.6233 (p90) REVERT: B 658 PHE cc_start: 0.6154 (OUTLIER) cc_final: 0.5754 (t80) REVERT: C 148 LEU cc_start: 0.8748 (pp) cc_final: 0.8427 (mm) REVERT: C 317 HIS cc_start: 0.6473 (t70) cc_final: 0.6196 (t70) REVERT: C 324 MET cc_start: 0.2457 (mtp) cc_final: 0.1636 (mtt) REVERT: C 464 LEU cc_start: 0.7366 (mm) cc_final: 0.6841 (mm) REVERT: C 599 PHE cc_start: 0.6910 (OUTLIER) cc_final: 0.6488 (t80) REVERT: C 658 PHE cc_start: 0.7570 (OUTLIER) cc_final: 0.7281 (t80) outliers start: 23 outliers final: 17 residues processed: 163 average time/residue: 0.1877 time to fit residues: 43.5926 Evaluate side-chains 166 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 144 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 603 LEU Chi-restraints excluded: chain B residue 641 PHE Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 658 PHE Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 636 CYS Chi-restraints excluded: chain C residue 655 LEU Chi-restraints excluded: chain C residue 658 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 66 optimal weight: 0.6980 chunk 51 optimal weight: 3.9990 chunk 75 optimal weight: 3.9990 chunk 114 optimal weight: 1.9990 chunk 105 optimal weight: 0.7980 chunk 91 optimal weight: 7.9990 chunk 9 optimal weight: 3.9990 chunk 70 optimal weight: 0.0040 chunk 55 optimal weight: 10.0000 chunk 72 optimal weight: 0.0270 chunk 97 optimal weight: 8.9990 overall best weight: 0.7052 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 396 HIS ** B 667 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6176 moved from start: 0.2316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 9436 Z= 0.196 Angle : 0.640 12.449 12764 Z= 0.322 Chirality : 0.039 0.136 1371 Planarity : 0.004 0.066 1606 Dihedral : 4.144 19.089 1253 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.27 % Allowed : 22.04 % Favored : 75.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.25), residues: 1151 helix: 1.34 (0.18), residues: 771 sheet: -0.22 (1.88), residues: 10 loop : -0.49 (0.34), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 222 HIS 0.006 0.001 HIS C 378 PHE 0.025 0.001 PHE B 640 TYR 0.030 0.001 TYR B 169 ARG 0.009 0.000 ARG C 157 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2302 Ramachandran restraints generated. 1151 Oldfield, 0 Emsley, 1151 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 150 time to evaluate : 1.016 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 212 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.6566 (t80) REVERT: B 261 CYS cc_start: 0.6370 (OUTLIER) cc_final: 0.6137 (t) REVERT: B 298 MET cc_start: 0.6516 (mmp) cc_final: 0.6212 (mmp) REVERT: B 468 PHE cc_start: 0.6607 (p90) cc_final: 0.6196 (p90) REVERT: B 658 PHE cc_start: 0.6175 (OUTLIER) cc_final: 0.5789 (t80) REVERT: C 148 LEU cc_start: 0.8720 (pp) cc_final: 0.8386 (mm) REVERT: C 216 MET cc_start: 0.6573 (mmm) cc_final: 0.6360 (mmt) REVERT: C 317 HIS cc_start: 0.6446 (t70) cc_final: 0.6145 (t70) REVERT: C 324 MET cc_start: 0.2377 (mtp) cc_final: 0.1929 (mtp) REVERT: C 359 ARG cc_start: 0.7678 (tpt-90) cc_final: 0.7327 (tpt-90) REVERT: C 464 LEU cc_start: 0.7359 (mm) cc_final: 0.6829 (mm) REVERT: C 599 PHE cc_start: 0.6908 (OUTLIER) cc_final: 0.6596 (t80) REVERT: C 658 PHE cc_start: 0.7511 (OUTLIER) cc_final: 0.7235 (t80) outliers start: 22 outliers final: 15 residues processed: 161 average time/residue: 0.1760 time to fit residues: 41.4602 Evaluate side-chains 170 residues out of total 971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 150 time to evaluate : 0.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 176 LEU Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 247 PHE Chi-restraints excluded: chain B residue 261 CYS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 596 MET Chi-restraints excluded: chain B residue 603 LEU Chi-restraints excluded: chain B residue 641 PHE Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 658 PHE Chi-restraints excluded: chain B residue 669 LEU Chi-restraints excluded: chain C residue 161 HIS Chi-restraints excluded: chain C residue 362 LEU Chi-restraints excluded: chain C residue 599 PHE Chi-restraints excluded: chain C residue 658 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 115 random chunks: chunk 27 optimal weight: 1.9990 chunk 84 optimal weight: 2.9990 chunk 13 optimal weight: 6.9990 chunk 25 optimal weight: 0.9990 chunk 91 optimal weight: 9.9990 chunk 38 optimal weight: 6.9990 chunk 93 optimal weight: 10.0000 chunk 11 optimal weight: 0.9980 chunk 16 optimal weight: 0.0670 chunk 80 optimal weight: 0.8980 chunk 5 optimal weight: 2.9990 overall best weight: 0.9922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 396 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5094 r_free = 0.5094 target = 0.268677 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.4597 r_free = 0.4597 target = 0.207994 restraints weight = 12905.701| |-----------------------------------------------------------------------------| r_work (start): 0.4513 rms_B_bonded: 2.88 r_work: 0.4369 rms_B_bonded: 3.86 restraints_weight: 0.5000 r_work (final): 0.4369 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6490 moved from start: 0.2371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 9436 Z= 0.216 Angle : 0.646 12.546 12764 Z= 0.328 Chirality : 0.039 0.155 1371 Planarity : 0.004 0.067 1606 Dihedral : 4.157 19.177 1253 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 14.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 2.47 % Allowed : 22.45 % Favored : 75.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.25), residues: 1151 helix: 1.29 (0.18), residues: 771 sheet: -0.24 (1.87), residues: 10 loop : -0.53 (0.34), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP C 222 HIS 0.007 0.001 HIS B 396 PHE 0.027 0.001 PHE B 640 TYR 0.030 0.001 TYR B 169 ARG 0.008 0.000 ARG C 157 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2097.24 seconds wall clock time: 37 minutes 49.75 seconds (2269.75 seconds total)