Starting phenix.real_space_refine on Wed Mar 12 15:53:05 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.cif Found real_map, /net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.92 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.map" model { file = "/net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8x51_38058/03_2025/8x51_38058.cif" } resolution = 2.92 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.031 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 Ca 2 9.91 5 P 40 5.49 5 S 24 5.16 5 C 5064 2.51 5 N 1346 2.21 5 O 1619 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8095 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 3598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3598 Classifications: {'peptide': 440} Link IDs: {'PTRANS': 8, 'TRANS': 431} Chain breaks: 2 Chain: "B" Number of atoms: 3640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3640 Classifications: {'peptide': 445} Link IDs: {'PTRANS': 8, 'TRANS': 436} Chain breaks: 2 Chain: "E" Number of atoms: 423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 423 Classifications: {'DNA': 21} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 20} Chain: "F" Number of atoms: 432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 432 Classifications: {'DNA': 21} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 20} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.90, per 1000 atoms: 0.73 Number of scatterers: 8095 At special positions: 0 Unit cell: (117.6, 78.96, 108.36, 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) Ca 2 19.99 S 24 16.00 P 40 15.00 O 1619 8.00 N 1346 7.00 C 5064 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 - 3.00 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: 2.08 Conformation dependent library (CDL) restraints added in 810.0 milliseconds 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1678 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 8 sheets defined 39.9% alpha, 15.8% beta 20 base pairs and 38 stacking pairs defined. Time for finding SS restraints: 2.88 Creating SS restraints... Processing helix chain 'A' and resid 32 through 47 Processing helix chain 'A' and resid 47 through 52 Processing helix chain 'A' and resid 85 through 94 removed outlier: 3.721A pdb=" N VAL A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 97 No H-bonds generated for 'chain 'A' and resid 95 through 97' Processing helix chain 'A' and resid 295 through 309 removed outlier: 3.971A pdb=" N PHE A 307 " --> pdb=" O SER A 303 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLN A 309 " --> pdb=" O GLN A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 321 through 326 removed outlier: 3.710A pdb=" N LEU A 324 " --> pdb=" O SER A 321 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N TYR A 326 " --> pdb=" O GLU A 323 " (cutoff:3.500A) Processing helix chain 'A' and resid 380 through 394 removed outlier: 3.753A pdb=" N LEU A 386 " --> pdb=" O SER A 382 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP A 392 " --> pdb=" O GLU A 388 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU A 393 " --> pdb=" O LYS A 389 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 402 Processing helix chain 'A' and resid 413 through 423 removed outlier: 3.914A pdb=" N CYS A 418 " --> pdb=" O ASN A 414 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N THR A 419 " --> pdb=" O HIS A 415 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP A 422 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU A 423 " --> pdb=" O THR A 419 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 455 removed outlier: 3.728A pdb=" N CYS A 453 " --> pdb=" O GLY A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 476 through 493 removed outlier: 3.650A pdb=" N GLU A 484 " --> pdb=" O GLU A 480 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLU A 488 " --> pdb=" O GLU A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 502 Processing helix chain 'A' and resid 511 through 516 removed outlier: 3.861A pdb=" N ASP A 515 " --> pdb=" O ASP A 511 " (cutoff:3.500A) Processing helix chain 'A' and resid 516 through 529 removed outlier: 7.394A pdb=" N GLU A 522 " --> pdb=" O SER A 518 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N SER A 523 " --> pdb=" O ALA A 519 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS A 525 " --> pdb=" O GLY A 521 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ARG A 526 " --> pdb=" O GLU A 522 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE A 527 " --> pdb=" O SER A 523 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE A 528 " --> pdb=" O MET A 524 " (cutoff:3.500A) Processing helix chain 'A' and resid 532 through 540 removed outlier: 3.589A pdb=" N LYS A 539 " --> pdb=" O HIS A 535 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER A 540 " --> pdb=" O TYR A 536 " (cutoff:3.500A) Processing helix chain 'A' and resid 542 through 551 removed outlier: 3.601A pdb=" N GLU A 547 " --> pdb=" O PHE A 543 " (cutoff:3.500A) Processing helix chain 'A' and resid 555 through 562 Processing helix chain 'A' and resid 569 through 574 Processing helix chain 'B' and resid 31 through 47 Processing helix chain 'B' and resid 47 through 52 removed outlier: 3.551A pdb=" N ARG B 51 " --> pdb=" O ASP B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 84 through 93 removed outlier: 3.954A pdb=" N VAL B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 308 Processing helix chain 'B' and resid 321 through 325 removed outlier: 3.785A pdb=" N LEU B 324 " --> pdb=" O SER B 321 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU B 325 " --> pdb=" O PRO B 322 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 321 through 325' Processing helix chain 'B' and resid 359 through 367 removed outlier: 3.989A pdb=" N ALA B 365 " --> pdb=" O LYS B 361 " (cutoff:3.500A) Processing helix chain 'B' and resid 381 through 394 removed outlier: 3.853A pdb=" N PHE B 387 " --> pdb=" O GLU B 383 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS B 389 " --> pdb=" O ILE B 385 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL B 390 " --> pdb=" O LEU B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 421 removed outlier: 3.870A pdb=" N LEU B 420 " --> pdb=" O TYR B 416 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN B 421 " --> pdb=" O VAL B 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 416 through 421' Processing helix chain 'B' and resid 447 through 458 removed outlier: 3.639A pdb=" N ARG B 452 " --> pdb=" O LEU B 448 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N CYS B 453 " --> pdb=" O GLY B 449 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LEU B 456 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B 457 " --> pdb=" O CYS B 453 " (cutoff:3.500A) Processing helix chain 'B' and resid 475 through 493 removed outlier: 3.697A pdb=" N ARG B 485 " --> pdb=" O ARG B 481 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS B 487 " --> pdb=" O ASN B 483 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE B 490 " --> pdb=" O LYS B 486 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN B 492 " --> pdb=" O GLU B 488 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR B 493 " --> pdb=" O ILE B 489 " (cutoff:3.500A) Processing helix chain 'B' and resid 497 through 502 Processing helix chain 'B' and resid 511 through 516 removed outlier: 4.014A pdb=" N ASP B 515 " --> pdb=" O ASP B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 516 through 528 removed outlier: 7.635A pdb=" N GLU B 522 " --> pdb=" O SER B 518 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N SER B 523 " --> pdb=" O ALA B 519 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LYS B 525 " --> pdb=" O GLY B 521 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ARG B 526 " --> pdb=" O GLU B 522 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ILE B 527 " --> pdb=" O SER B 523 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N PHE B 528 " --> pdb=" O MET B 524 " (cutoff:3.500A) Processing helix chain 'B' and resid 532 through 539 removed outlier: 3.708A pdb=" N TYR B 536 " --> pdb=" O ASP B 532 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS B 539 " --> pdb=" O HIS B 535 " (cutoff:3.500A) Processing helix chain 'B' and resid 541 through 551 removed outlier: 3.851A pdb=" N GLU B 547 " --> pdb=" O PHE B 543 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASN B 551 " --> pdb=" O GLU B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 555 through 563 removed outlier: 3.691A pdb=" N PHE B 561 " --> pdb=" O CYS B 557 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU B 562 " --> pdb=" O PHE B 558 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N HIS B 563 " --> pdb=" O ASP B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 564 through 566 No H-bonds generated for 'chain 'B' and resid 564 through 566' Processing helix chain 'B' and resid 567 through 574 removed outlier: 3.660A pdb=" N GLU B 571 " --> pdb=" O ALA B 567 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU B 572 " --> pdb=" O CYS B 568 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL B 573 " --> pdb=" O LEU B 569 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 17 through 20 Processing sheet with id=AA2, first strand: chain 'A' and resid 149 through 154 removed outlier: 6.374A pdb=" N LYS A 150 " --> pdb=" O ILE A 284 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N LEU A 286 " --> pdb=" O LYS A 150 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ILE A 152 " --> pdb=" O LEU A 286 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N GLU A 288 " --> pdb=" O ILE A 152 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ILE A 154 " --> pdb=" O GLU A 288 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N VAL A 283 " --> pdb=" O TYR A 314 " (cutoff:3.500A) removed outlier: 8.473A pdb=" N PHE A 316 " --> pdb=" O VAL A 283 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N TYR A 285 " --> pdb=" O PHE A 316 " (cutoff:3.500A) removed outlier: 8.063A pdb=" N SER A 318 " --> pdb=" O TYR A 285 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ILE A 287 " --> pdb=" O SER A 318 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N VAL A 26 " --> pdb=" O ILE A 334 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N VAL A 336 " --> pdb=" O VAL A 26 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N PHE A 28 " --> pdb=" O VAL A 336 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 403 through 407 removed outlier: 8.545A pdb=" N TYR A 506 " --> pdb=" O HIS A 427 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N ILE A 429 " --> pdb=" O TYR A 506 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 435 through 437 Processing sheet with id=AA5, first strand: chain 'B' and resid 17 through 20 Processing sheet with id=AA6, first strand: chain 'B' and resid 149 through 154 removed outlier: 6.465A pdb=" N LYS B 150 " --> pdb=" O ILE B 284 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N LEU B 286 " --> pdb=" O LYS B 150 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ILE B 152 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N GLU B 288 " --> pdb=" O ILE B 152 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ILE B 154 " --> pdb=" O GLU B 288 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N VAL B 283 " --> pdb=" O TYR B 314 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N PHE B 316 " --> pdb=" O VAL B 283 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N TYR B 285 " --> pdb=" O PHE B 316 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N SER B 318 " --> pdb=" O TYR B 285 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N ILE B 287 " --> pdb=" O SER B 318 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL B 26 " --> pdb=" O ILE B 334 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N VAL B 336 " --> pdb=" O VAL B 26 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N PHE B 28 " --> pdb=" O VAL B 336 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 403 through 407 removed outlier: 6.851A pdb=" N ARG B 374 " --> pdb=" O PHE B 404 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N LEU B 406 " --> pdb=" O ARG B 374 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N LEU B 376 " --> pdb=" O LEU B 406 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 436 through 437 removed outlier: 3.752A pdb=" N ILE B 465 " --> pdb=" O TYR B 445 " (cutoff:3.500A) 233 hydrogen bonds defined for protein. 648 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 45 hydrogen bonds 90 hydrogen bond angles 0 basepair planarities 20 basepair parallelities 38 stacking parallelities Total time for adding SS restraints: 2.53 Time building geometry restraints manager: 2.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1749 1.33 - 1.45: 1901 1.45 - 1.57: 4545 1.57 - 1.69: 85 1.69 - 1.81: 38 Bond restraints: 8318 Sorted by residual: bond pdb=" N VAL B 375 " pdb=" CA VAL B 375 " ideal model delta sigma weight residual 1.458 1.498 -0.039 1.17e-02 7.31e+03 1.14e+01 bond pdb=" C3' DT E 20 " pdb=" O3' DT E 20 " ideal model delta sigma weight residual 1.422 1.505 -0.083 3.00e-02 1.11e+03 7.68e+00 bond pdb=" N LEU B 376 " pdb=" CA LEU B 376 " ideal model delta sigma weight residual 1.456 1.489 -0.032 1.23e-02 6.61e+03 6.82e+00 bond pdb=" N ARG B 374 " pdb=" CA ARG B 374 " ideal model delta sigma weight residual 1.456 1.487 -0.030 1.21e-02 6.83e+03 6.26e+00 bond pdb=" C3' DT F 6 " pdb=" O3' DT F 6 " ideal model delta sigma weight residual 1.422 1.493 -0.071 3.00e-02 1.11e+03 5.67e+00 ... (remaining 8313 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.75: 10875 2.75 - 5.50: 390 5.50 - 8.24: 68 8.24 - 10.99: 21 10.99 - 13.74: 5 Bond angle restraints: 11359 Sorted by residual: angle pdb=" C GLU A 471 " pdb=" N ASP A 472 " pdb=" CA ASP A 472 " ideal model delta sigma weight residual 121.54 133.13 -11.59 1.91e+00 2.74e-01 3.68e+01 angle pdb=" C ASP A 64 " pdb=" N THR A 65 " pdb=" CA THR A 65 " ideal model delta sigma weight residual 121.54 132.88 -11.34 1.91e+00 2.74e-01 3.52e+01 angle pdb=" CA TYR A 113 " pdb=" CB TYR A 113 " pdb=" CG TYR A 113 " ideal model delta sigma weight residual 113.90 124.06 -10.16 1.80e+00 3.09e-01 3.19e+01 angle pdb=" C LYS B 341 " pdb=" N VAL B 342 " pdb=" CA VAL B 342 " ideal model delta sigma weight residual 121.97 132.08 -10.11 1.80e+00 3.09e-01 3.15e+01 angle pdb=" C LEU B 75 " pdb=" N ASP B 76 " pdb=" CA ASP B 76 " ideal model delta sigma weight residual 121.54 132.18 -10.64 1.91e+00 2.74e-01 3.10e+01 ... (remaining 11354 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.32: 4743 35.32 - 70.65: 212 70.65 - 105.97: 6 105.97 - 141.30: 1 141.30 - 176.62: 4 Dihedral angle restraints: 4966 sinusoidal: 2369 harmonic: 2597 Sorted by residual: dihedral pdb=" CA GLU B 383 " pdb=" C GLU B 383 " pdb=" N LYS B 384 " pdb=" CA LYS B 384 " ideal model delta harmonic sigma weight residual 180.00 152.76 27.24 0 5.00e+00 4.00e-02 2.97e+01 dihedral pdb=" CA PHE B 11 " pdb=" C PHE B 11 " pdb=" N ARG B 12 " pdb=" CA ARG B 12 " ideal model delta harmonic sigma weight residual -180.00 -153.74 -26.26 0 5.00e+00 4.00e-02 2.76e+01 dihedral pdb=" CA LEU A 21 " pdb=" C LEU A 21 " pdb=" N ASP A 22 " pdb=" CA ASP A 22 " ideal model delta harmonic sigma weight residual 180.00 154.04 25.96 0 5.00e+00 4.00e-02 2.69e+01 ... (remaining 4963 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.123: 1186 0.123 - 0.247: 70 0.247 - 0.370: 9 0.370 - 0.493: 2 0.493 - 0.617: 2 Chirality restraints: 1269 Sorted by residual: chirality pdb=" P DA F 20 " pdb=" OP1 DA F 20 " pdb=" OP2 DA F 20 " pdb=" O5' DA F 20 " both_signs ideal model delta sigma weight residual True 2.35 -2.96 -0.62 2.00e-01 2.50e+01 9.51e+00 chirality pdb=" P DA F 19 " pdb=" OP1 DA F 19 " pdb=" OP2 DA F 19 " pdb=" O5' DA F 19 " both_signs ideal model delta sigma weight residual True 2.35 -2.92 -0.58 2.00e-01 2.50e+01 8.33e+00 chirality pdb=" CB VAL B 342 " pdb=" CA VAL B 342 " pdb=" CG1 VAL B 342 " pdb=" CG2 VAL B 342 " both_signs ideal model delta sigma weight residual False -2.63 -2.15 -0.48 2.00e-01 2.50e+01 5.69e+00 ... (remaining 1266 not shown) Planarity restraints: 1297 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU B 75 " 0.024 2.00e-02 2.50e+03 4.81e-02 2.32e+01 pdb=" C LEU B 75 " -0.083 2.00e-02 2.50e+03 pdb=" O LEU B 75 " 0.031 2.00e-02 2.50e+03 pdb=" N ASP B 76 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 374 " 0.339 9.50e-02 1.11e+02 1.52e-01 1.42e+01 pdb=" NE ARG B 374 " -0.022 2.00e-02 2.50e+03 pdb=" CZ ARG B 374 " 0.000 2.00e-02 2.50e+03 pdb=" NH1 ARG B 374 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG B 374 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP A 468 " 0.013 2.00e-02 2.50e+03 2.67e-02 7.11e+00 pdb=" C ASP A 468 " -0.046 2.00e-02 2.50e+03 pdb=" O ASP A 468 " 0.018 2.00e-02 2.50e+03 pdb=" N ILE A 469 " 0.015 2.00e-02 2.50e+03 ... (remaining 1294 not shown) Histogram of nonbonded interaction distances: 2.33 - 2.84: 2300 2.84 - 3.36: 6286 3.36 - 3.87: 13663 3.87 - 4.39: 15708 4.39 - 4.90: 25949 Nonbonded interactions: 63906 Sorted by model distance: nonbonded pdb=" OD1 ASN B 5 " pdb=" OG1 THR B 74 " model vdw 2.328 3.040 nonbonded pdb=" O LYS B 24 " pdb=" OG1 THR B 331 " model vdw 2.356 3.040 nonbonded pdb=" OH TYR B 153 " pdb=" OE1 GLU B 288 " model vdw 2.383 3.040 nonbonded pdb=" OE1 GLU B 291 " pdb=" OG1 THR B 319 " model vdw 2.413 3.040 nonbonded pdb=" NZ LYS A 439 " pdb=" O2 DT F 17 " model vdw 2.432 3.120 ... (remaining 63901 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 Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and (resid 1 through 351 or resid 363 through 575)) } 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: 3.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.320 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 24.350 Find NCS groups from input model: 0.250 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:12.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 40.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7300 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.083 8318 Z= 0.465 Angle : 1.266 13.740 11359 Z= 0.689 Chirality : 0.074 0.617 1269 Planarity : 0.008 0.152 1297 Dihedral : 18.472 176.620 3288 Min Nonbonded Distance : 2.328 Molprobity Statistics. All-atom Clashscore : 1.89 Ramachandran Plot: Outliers : 0.34 % Allowed : 7.33 % Favored : 92.33 % Rotamer: Outliers : 0.00 % Allowed : 0.74 % Favored : 99.26 % 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: -3.65 (0.23), residues: 873 helix: -4.10 (0.14), residues: 285 sheet: -0.00 (0.38), residues: 202 loop : -2.33 (0.25), residues: 386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.005 TRP A 126 HIS 0.010 0.002 HIS A 320 PHE 0.036 0.003 PHE A 315 TYR 0.041 0.003 TYR A 113 ARG 0.007 0.001 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 172 time to evaluate : 0.833 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 48 LYS cc_start: 0.7808 (ptmm) cc_final: 0.7432 (tttp) REVERT: A 58 SER cc_start: 0.6720 (p) cc_final: 0.6486 (m) REVERT: A 298 MET cc_start: 0.5681 (mtp) cc_final: 0.5359 (tpp) REVERT: A 370 LEU cc_start: 0.8203 (mt) cc_final: 0.7932 (mt) REVERT: B 2 LYS cc_start: 0.7345 (pttp) cc_final: 0.7113 (pttp) REVERT: B 48 LYS cc_start: 0.7032 (mtmm) cc_final: 0.6704 (mtmm) REVERT: B 49 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7799 (mm-30) REVERT: B 68 LYS cc_start: 0.6957 (tppt) cc_final: 0.6529 (mmpt) REVERT: B 285 TYR cc_start: 0.8217 (m-80) cc_final: 0.7304 (m-80) REVERT: B 468 ASP cc_start: 0.7236 (t70) cc_final: 0.7018 (OUTLIER) REVERT: B 479 LYS cc_start: 0.5949 (ttpp) cc_final: 0.5590 (tppt) REVERT: B 545 MET cc_start: 0.6642 (tpp) cc_final: 0.6262 (tpp) outliers start: 0 outliers final: 1 residues processed: 172 average time/residue: 1.0855 time to fit residues: 198.6894 Evaluate side-chains 104 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 104 time to evaluate : 0.841 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 77 optimal weight: 0.0570 chunk 69 optimal weight: 0.9990 chunk 38 optimal weight: 3.9990 chunk 23 optimal weight: 2.9990 chunk 47 optimal weight: 0.5980 chunk 37 optimal weight: 0.9980 chunk 72 optimal weight: 1.9990 chunk 27 optimal weight: 0.9980 chunk 43 optimal weight: 0.6980 chunk 53 optimal weight: 1.9990 chunk 83 optimal weight: 3.9990 overall best weight: 0.6698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 330 ASN A 551 ASN B 121 ASN B 295 HIS B 337 HIS B 495 ASN B 514 ASN B 538 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4291 r_free = 0.4291 target = 0.207586 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.4082 r_free = 0.4082 target = 0.185359 restraints weight = 9585.074| |-----------------------------------------------------------------------------| r_work (start): 0.4076 rms_B_bonded: 2.49 r_work: 0.3831 rms_B_bonded: 3.99 restraints_weight: 0.5000 r_work (final): 0.3831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.2126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 8318 Z= 0.201 Angle : 0.642 7.893 11359 Z= 0.355 Chirality : 0.045 0.170 1269 Planarity : 0.003 0.033 1297 Dihedral : 20.580 177.751 1423 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.46 % Allowed : 6.19 % Favored : 93.36 % Rotamer: Outliers : 2.58 % Allowed : 12.39 % Favored : 85.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.40 (0.26), residues: 873 helix: -2.28 (0.23), residues: 301 sheet: 0.35 (0.39), residues: 203 loop : -2.04 (0.28), residues: 369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.020 0.002 PHE B 11 TYR 0.024 0.002 TYR A 113 ARG 0.005 0.001 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 112 time to evaluate : 1.834 Fit side-chains REVERT: A 22 ASP cc_start: 0.7043 (OUTLIER) cc_final: 0.6831 (p0) REVERT: A 48 LYS cc_start: 0.8120 (ptmm) cc_final: 0.7693 (tttp) REVERT: A 58 SER cc_start: 0.7055 (p) cc_final: 0.6755 (m) REVERT: A 298 MET cc_start: 0.5790 (mtp) cc_final: 0.5540 (tmm) REVERT: A 541 LYS cc_start: 0.7524 (OUTLIER) cc_final: 0.6881 (tttp) REVERT: A 546 VAL cc_start: 0.8275 (p) cc_final: 0.7882 (t) REVERT: A 547 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7284 (tt0) REVERT: A 549 VAL cc_start: 0.7713 (OUTLIER) cc_final: 0.7391 (m) REVERT: B 48 LYS cc_start: 0.7504 (mtmm) cc_final: 0.7236 (mtmm) REVERT: B 68 LYS cc_start: 0.7108 (tppt) cc_final: 0.6870 (tppp) REVERT: B 141 ASN cc_start: 0.7687 (m-40) cc_final: 0.7426 (m110) REVERT: B 285 TYR cc_start: 0.8253 (m-80) cc_final: 0.7710 (m-80) REVERT: B 305 GLN cc_start: 0.6935 (mt0) cc_final: 0.6472 (tt0) REVERT: B 367 SER cc_start: 0.8345 (p) cc_final: 0.8132 (p) REVERT: B 448 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.8002 (mt) REVERT: B 479 LYS cc_start: 0.6524 (ttpp) cc_final: 0.6093 (tppt) REVERT: B 545 MET cc_start: 0.7257 (tpp) cc_final: 0.6815 (tpp) outliers start: 21 outliers final: 3 residues processed: 123 average time/residue: 1.0625 time to fit residues: 140.8248 Evaluate side-chains 101 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 93 time to evaluate : 0.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 448 LEU Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 468 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 52 optimal weight: 0.9980 chunk 30 optimal weight: 1.9990 chunk 3 optimal weight: 2.9990 chunk 29 optimal weight: 1.9990 chunk 10 optimal weight: 1.9990 chunk 90 optimal weight: 2.9990 chunk 44 optimal weight: 3.9990 chunk 76 optimal weight: 0.9990 chunk 78 optimal weight: 0.5980 chunk 53 optimal weight: 0.0050 chunk 25 optimal weight: 3.9990 overall best weight: 0.9198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 330 ASN A 350 ASN A 415 HIS A 551 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.202539 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.4023 r_free = 0.4023 target = 0.179837 restraints weight = 9669.599| |-----------------------------------------------------------------------------| r_work (start): 0.4018 rms_B_bonded: 2.48 r_work: 0.3798 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3798 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.2628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 8318 Z= 0.232 Angle : 0.651 9.777 11359 Z= 0.357 Chirality : 0.046 0.171 1269 Planarity : 0.003 0.026 1297 Dihedral : 20.533 175.567 1423 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.53 % Favored : 93.13 % Rotamer: Outliers : 4.29 % Allowed : 13.74 % Favored : 81.96 % 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: -1.74 (0.27), residues: 873 helix: -1.25 (0.28), residues: 304 sheet: 0.38 (0.39), residues: 197 loop : -1.86 (0.29), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 126 HIS 0.007 0.001 HIS A 415 PHE 0.015 0.002 PHE A 315 TYR 0.022 0.002 TYR A 113 ARG 0.004 0.001 ARG B 296 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 96 time to evaluate : 0.817 Fit side-chains REVERT: A 48 LYS cc_start: 0.8045 (ptmm) cc_final: 0.7648 (tttp) REVERT: A 58 SER cc_start: 0.7114 (p) cc_final: 0.6746 (m) REVERT: A 298 MET cc_start: 0.5878 (mtp) cc_final: 0.5481 (tmm) REVERT: A 324 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8561 (mt) REVERT: A 327 GLU cc_start: 0.7680 (pm20) cc_final: 0.7210 (tp30) REVERT: A 532 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7631 (m-30) REVERT: A 546 VAL cc_start: 0.8223 (p) cc_final: 0.7851 (t) REVERT: A 547 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.7153 (tt0) REVERT: A 549 VAL cc_start: 0.7644 (OUTLIER) cc_final: 0.7240 (p) REVERT: B 21 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7165 (pp) REVERT: B 68 LYS cc_start: 0.7134 (tppt) cc_final: 0.6914 (tppp) REVERT: B 130 LEU cc_start: 0.8021 (OUTLIER) cc_final: 0.7667 (tm) REVERT: B 150 LYS cc_start: 0.7970 (OUTLIER) cc_final: 0.7078 (ttmm) REVERT: B 305 GLN cc_start: 0.7018 (mt0) cc_final: 0.6496 (tt0) REVERT: B 363 ASN cc_start: 0.6904 (m-40) cc_final: 0.6614 (m-40) REVERT: B 367 SER cc_start: 0.8263 (p) cc_final: 0.8058 (p) REVERT: B 468 ASP cc_start: 0.7333 (t70) cc_final: 0.7023 (t0) REVERT: B 479 LYS cc_start: 0.6429 (ttpp) cc_final: 0.5917 (tppt) outliers start: 35 outliers final: 12 residues processed: 113 average time/residue: 1.0204 time to fit residues: 123.8249 Evaluate side-chains 107 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 88 time to evaluate : 0.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 74 THR Chi-restraints excluded: chain B residue 126 TRP Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 150 LYS Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 560 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 26 optimal weight: 0.3980 chunk 63 optimal weight: 0.9990 chunk 15 optimal weight: 0.7980 chunk 81 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 87 optimal weight: 0.9990 chunk 72 optimal weight: 1.9990 chunk 80 optimal weight: 0.8980 chunk 41 optimal weight: 0.4980 chunk 22 optimal weight: 6.9990 chunk 85 optimal weight: 1.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS A 551 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4250 r_free = 0.4250 target = 0.203349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.4033 r_free = 0.4033 target = 0.180728 restraints weight = 9614.817| |-----------------------------------------------------------------------------| r_work (start): 0.4030 rms_B_bonded: 2.49 r_work: 0.3786 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3786 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7655 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8318 Z= 0.197 Angle : 0.603 8.161 11359 Z= 0.334 Chirality : 0.045 0.164 1269 Planarity : 0.003 0.019 1297 Dihedral : 20.458 174.279 1423 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.41 % Favored : 93.24 % Rotamer: Outliers : 4.29 % Allowed : 15.21 % Favored : 80.49 % 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: -1.31 (0.28), residues: 873 helix: -0.64 (0.30), residues: 302 sheet: 0.33 (0.39), residues: 201 loop : -1.69 (0.30), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 126 HIS 0.007 0.001 HIS A 415 PHE 0.014 0.001 PHE A 315 TYR 0.021 0.001 TYR A 113 ARG 0.003 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 96 time to evaluate : 0.841 Fit side-chains REVERT: A 22 ASP cc_start: 0.7104 (OUTLIER) cc_final: 0.6805 (p0) REVERT: A 48 LYS cc_start: 0.8094 (ptmm) cc_final: 0.7652 (tttp) REVERT: A 58 SER cc_start: 0.7138 (p) cc_final: 0.6740 (m) REVERT: A 298 MET cc_start: 0.5926 (mtp) cc_final: 0.5473 (tmm) REVERT: A 327 GLU cc_start: 0.7740 (pm20) cc_final: 0.7414 (tp30) REVERT: A 495 ASN cc_start: 0.7221 (p0) cc_final: 0.7018 (p0) REVERT: A 526 ARG cc_start: 0.7089 (ttp-110) cc_final: 0.6695 (mtm110) REVERT: A 532 ASP cc_start: 0.8060 (OUTLIER) cc_final: 0.7809 (m-30) REVERT: A 546 VAL cc_start: 0.8239 (p) cc_final: 0.7858 (t) REVERT: A 547 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.7117 (tt0) REVERT: A 549 VAL cc_start: 0.7628 (OUTLIER) cc_final: 0.7200 (p) REVERT: B 21 LEU cc_start: 0.7702 (OUTLIER) cc_final: 0.7256 (pp) REVERT: B 48 LYS cc_start: 0.7855 (OUTLIER) cc_final: 0.7112 (mtmm) REVERT: B 130 LEU cc_start: 0.8044 (OUTLIER) cc_final: 0.7760 (tm) REVERT: B 150 LYS cc_start: 0.8095 (OUTLIER) cc_final: 0.7190 (ttmm) REVERT: B 305 GLN cc_start: 0.7112 (mt0) cc_final: 0.6621 (tt0) REVERT: B 363 ASN cc_start: 0.6921 (m-40) cc_final: 0.6607 (m-40) REVERT: B 383 GLU cc_start: 0.5463 (OUTLIER) cc_final: 0.5189 (pt0) REVERT: B 468 ASP cc_start: 0.7260 (t70) cc_final: 0.7028 (t0) REVERT: B 479 LYS cc_start: 0.6525 (ttpp) cc_final: 0.6018 (tppt) REVERT: B 503 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.6448 (tm-30) outliers start: 35 outliers final: 8 residues processed: 115 average time/residue: 1.0955 time to fit residues: 135.2130 Evaluate side-chains 107 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 89 time to evaluate : 1.034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 150 LYS Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 564 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 81 optimal weight: 4.9990 chunk 74 optimal weight: 0.4980 chunk 67 optimal weight: 5.9990 chunk 10 optimal weight: 0.6980 chunk 44 optimal weight: 3.9990 chunk 14 optimal weight: 0.9980 chunk 38 optimal weight: 0.1980 chunk 30 optimal weight: 3.9990 chunk 8 optimal weight: 0.0030 chunk 37 optimal weight: 2.9990 chunk 9 optimal weight: 0.5980 overall best weight: 0.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS A 551 ASN B 132 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4274 r_free = 0.4274 target = 0.205765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.180640 restraints weight = 9582.164| |-----------------------------------------------------------------------------| r_work (start): 0.4025 rms_B_bonded: 2.77 r_work: 0.3831 rms_B_bonded: 3.76 restraints_weight: 0.5000 r_work (final): 0.3831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7580 moved from start: 0.3085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8318 Z= 0.156 Angle : 0.562 7.079 11359 Z= 0.313 Chirality : 0.043 0.160 1269 Planarity : 0.002 0.019 1297 Dihedral : 20.321 173.224 1423 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 4.97 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.07 % Favored : 93.59 % Rotamer: Outliers : 3.56 % Allowed : 17.79 % Favored : 78.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.05 (0.28), residues: 873 helix: -0.35 (0.30), residues: 312 sheet: 0.31 (0.39), residues: 205 loop : -1.55 (0.31), residues: 356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 126 HIS 0.006 0.001 HIS A 415 PHE 0.012 0.001 PHE A 315 TYR 0.019 0.001 TYR A 113 ARG 0.002 0.000 ARG B 51 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 93 time to evaluate : 0.929 Fit side-chains REVERT: A 22 ASP cc_start: 0.7026 (OUTLIER) cc_final: 0.6756 (p0) REVERT: A 48 LYS cc_start: 0.8081 (ptmm) cc_final: 0.7630 (tttp) REVERT: A 58 SER cc_start: 0.7071 (p) cc_final: 0.6672 (m) REVERT: A 298 MET cc_start: 0.5870 (mtp) cc_final: 0.5417 (tmm) REVERT: A 324 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8575 (mt) REVERT: A 327 GLU cc_start: 0.7691 (pm20) cc_final: 0.7422 (tp30) REVERT: A 373 GLU cc_start: 0.7626 (tp30) cc_final: 0.6726 (tp30) REVERT: A 526 ARG cc_start: 0.7000 (ttp-110) cc_final: 0.6637 (mtm110) REVERT: A 532 ASP cc_start: 0.8057 (OUTLIER) cc_final: 0.7823 (m-30) REVERT: A 547 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.7100 (tt0) REVERT: A 549 VAL cc_start: 0.7593 (OUTLIER) cc_final: 0.7169 (p) REVERT: B 48 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7163 (mtmm) REVERT: B 130 LEU cc_start: 0.7977 (mt) cc_final: 0.7744 (tm) REVERT: B 141 ASN cc_start: 0.7618 (m-40) cc_final: 0.7329 (m110) REVERT: B 305 GLN cc_start: 0.7168 (mt0) cc_final: 0.6616 (tt0) REVERT: B 363 ASN cc_start: 0.6943 (m-40) cc_final: 0.6466 (m-40) REVERT: B 473 ILE cc_start: 0.7341 (OUTLIER) cc_final: 0.7125 (mp) REVERT: B 479 LYS cc_start: 0.6473 (ttpp) cc_final: 0.5976 (tppt) REVERT: B 503 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.6487 (tm-30) outliers start: 29 outliers final: 8 residues processed: 112 average time/residue: 1.0510 time to fit residues: 126.2691 Evaluate side-chains 98 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 82 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 468 ASP Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 564 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 44 optimal weight: 3.9990 chunk 72 optimal weight: 0.4980 chunk 10 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 70 optimal weight: 1.9990 chunk 58 optimal weight: 0.9980 chunk 56 optimal weight: 1.9990 chunk 68 optimal weight: 0.7980 chunk 81 optimal weight: 3.9990 chunk 53 optimal weight: 0.0370 chunk 47 optimal weight: 1.9990 overall best weight: 0.8660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS A 551 ASN B 550 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.201070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3945 r_free = 0.3945 target = 0.172517 restraints weight = 9534.363| |-----------------------------------------------------------------------------| r_work (start): 0.3948 rms_B_bonded: 1.99 r_work: 0.3824 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.3693 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3693 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.3269 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 8318 Z= 0.222 Angle : 0.624 7.645 11359 Z= 0.342 Chirality : 0.045 0.155 1269 Planarity : 0.003 0.021 1297 Dihedral : 20.349 175.585 1423 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.30 % Favored : 93.36 % Rotamer: Outliers : 4.05 % Allowed : 18.16 % Favored : 77.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.92 (0.28), residues: 873 helix: -0.13 (0.30), residues: 304 sheet: 0.29 (0.39), residues: 202 loop : -1.49 (0.31), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.014 0.001 PHE A 315 TYR 0.020 0.002 TYR A 113 ARG 0.003 0.000 ARG A 332 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 92 time to evaluate : 1.031 Fit side-chains REVERT: A 22 ASP cc_start: 0.7245 (OUTLIER) cc_final: 0.6935 (p0) REVERT: A 48 LYS cc_start: 0.8160 (ptmm) cc_final: 0.7701 (tttp) REVERT: A 58 SER cc_start: 0.7166 (p) cc_final: 0.6729 (m) REVERT: A 324 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8671 (mt) REVERT: A 327 GLU cc_start: 0.7906 (pm20) cc_final: 0.7543 (tp30) REVERT: A 526 ARG cc_start: 0.7063 (ttp-110) cc_final: 0.6540 (mtm110) REVERT: A 532 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7832 (m-30) REVERT: A 541 LYS cc_start: 0.7384 (OUTLIER) cc_final: 0.6723 (tttp) REVERT: A 549 VAL cc_start: 0.7762 (OUTLIER) cc_final: 0.7330 (p) REVERT: B 21 LEU cc_start: 0.7777 (OUTLIER) cc_final: 0.7325 (pp) REVERT: B 130 LEU cc_start: 0.8030 (OUTLIER) cc_final: 0.7779 (tm) REVERT: B 150 LYS cc_start: 0.8101 (OUTLIER) cc_final: 0.7202 (ttmm) REVERT: B 305 GLN cc_start: 0.7176 (mt0) cc_final: 0.6600 (tt0) REVERT: B 383 GLU cc_start: 0.5584 (OUTLIER) cc_final: 0.5219 (pm20) REVERT: B 468 ASP cc_start: 0.7363 (t70) cc_final: 0.7079 (t0) REVERT: B 473 ILE cc_start: 0.7360 (OUTLIER) cc_final: 0.7104 (mp) REVERT: B 479 LYS cc_start: 0.6651 (ttpp) cc_final: 0.6111 (tppt) REVERT: B 503 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.6488 (tm-30) REVERT: B 551 ASN cc_start: 0.6764 (m110) cc_final: 0.6460 (p0) outliers start: 33 outliers final: 10 residues processed: 113 average time/residue: 1.1442 time to fit residues: 138.2267 Evaluate side-chains 102 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 126 TRP Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 150 LYS Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 359 LYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 473 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 77 optimal weight: 5.9990 chunk 9 optimal weight: 3.9990 chunk 42 optimal weight: 3.9990 chunk 27 optimal weight: 0.5980 chunk 65 optimal weight: 5.9990 chunk 84 optimal weight: 3.9990 chunk 4 optimal weight: 0.9980 chunk 11 optimal weight: 3.9990 chunk 39 optimal weight: 2.9990 chunk 63 optimal weight: 1.9990 chunk 31 optimal weight: 0.8980 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS A 551 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4187 r_free = 0.4187 target = 0.196350 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.170220 restraints weight = 9521.230| |-----------------------------------------------------------------------------| r_work (start): 0.3920 rms_B_bonded: 2.83 r_work: 0.3704 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.3704 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.3596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 8318 Z= 0.328 Angle : 0.721 7.684 11359 Z= 0.390 Chirality : 0.049 0.157 1269 Planarity : 0.004 0.030 1297 Dihedral : 20.674 176.835 1423 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.64 % Favored : 93.01 % Rotamer: Outliers : 5.03 % Allowed : 18.53 % Favored : 76.44 % 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: -1.00 (0.28), residues: 873 helix: -0.18 (0.31), residues: 296 sheet: 0.14 (0.39), residues: 191 loop : -1.41 (0.30), residues: 386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP B 126 HIS 0.005 0.001 HIS B 415 PHE 0.019 0.002 PHE A 490 TYR 0.024 0.002 TYR B 60 ARG 0.005 0.001 ARG A 332 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 81 time to evaluate : 0.894 Fit side-chains REVERT: A 48 LYS cc_start: 0.8152 (ptmm) cc_final: 0.7671 (tttp) REVERT: A 289 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8307 (mt-10) REVERT: A 324 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8635 (mt) REVERT: A 327 GLU cc_start: 0.7877 (pm20) cc_final: 0.7538 (tp30) REVERT: A 532 ASP cc_start: 0.8107 (OUTLIER) cc_final: 0.7847 (m-30) REVERT: A 549 VAL cc_start: 0.7785 (OUTLIER) cc_final: 0.7584 (t) REVERT: B 21 LEU cc_start: 0.7738 (OUTLIER) cc_final: 0.7354 (pp) REVERT: B 130 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7760 (tm) REVERT: B 305 GLN cc_start: 0.7253 (mt0) cc_final: 0.6672 (tt0) REVERT: B 374 ARG cc_start: 0.6963 (OUTLIER) cc_final: 0.6736 (mtp-110) REVERT: B 468 ASP cc_start: 0.7425 (t70) cc_final: 0.7196 (t0) REVERT: B 479 LYS cc_start: 0.6613 (ttpp) cc_final: 0.6042 (tppt) REVERT: B 503 GLU cc_start: 0.7511 (OUTLIER) cc_final: 0.6423 (tm-30) outliers start: 41 outliers final: 13 residues processed: 113 average time/residue: 1.1669 time to fit residues: 141.0955 Evaluate side-chains 97 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 76 time to evaluate : 0.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 415 HIS Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 545 MET Chi-restraints excluded: chain A residue 549 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 74 THR Chi-restraints excluded: chain B residue 126 TRP Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 25 optimal weight: 0.7980 chunk 26 optimal weight: 0.6980 chunk 77 optimal weight: 4.9990 chunk 3 optimal weight: 0.9990 chunk 34 optimal weight: 3.9990 chunk 66 optimal weight: 0.3980 chunk 10 optimal weight: 0.9990 chunk 83 optimal weight: 0.9980 chunk 82 optimal weight: 0.9990 chunk 33 optimal weight: 3.9990 chunk 12 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS 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 = 0.199572 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3964 r_free = 0.3964 target = 0.173433 restraints weight = 9673.543| |-----------------------------------------------------------------------------| r_work (start): 0.3950 rms_B_bonded: 2.87 r_work: 0.3772 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3772 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7677 moved from start: 0.3609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 8318 Z= 0.214 Angle : 0.640 8.086 11359 Z= 0.348 Chirality : 0.045 0.153 1269 Planarity : 0.003 0.021 1297 Dihedral : 20.656 174.143 1423 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.19 % Favored : 93.47 % Rotamer: Outliers : 3.56 % Allowed : 20.37 % Favored : 76.07 % 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 (0.29), residues: 873 helix: -0.00 (0.30), residues: 305 sheet: 0.06 (0.39), residues: 202 loop : -1.45 (0.31), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 126 HIS 0.003 0.001 HIS B 415 PHE 0.014 0.001 PHE A 315 TYR 0.019 0.002 TYR B 113 ARG 0.003 0.000 ARG A 459 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 84 time to evaluate : 0.847 Fit side-chains REVERT: A 22 ASP cc_start: 0.7127 (OUTLIER) cc_final: 0.6816 (p0) REVERT: A 48 LYS cc_start: 0.8116 (ptmm) cc_final: 0.7648 (tttp) REVERT: A 327 GLU cc_start: 0.7749 (pm20) cc_final: 0.7527 (tp30) REVERT: A 526 ARG cc_start: 0.7049 (ttp-110) cc_final: 0.6579 (mtm110) REVERT: B 21 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7380 (pp) REVERT: B 305 GLN cc_start: 0.7174 (mt0) cc_final: 0.6629 (tt0) REVERT: B 327 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7343 (mt-10) REVERT: B 383 GLU cc_start: 0.5530 (OUTLIER) cc_final: 0.5149 (pm20) REVERT: B 468 ASP cc_start: 0.7355 (t70) cc_final: 0.7148 (t0) REVERT: B 479 LYS cc_start: 0.6584 (ttpp) cc_final: 0.5987 (tppt) REVERT: B 503 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.6364 (tm-30) outliers start: 29 outliers final: 11 residues processed: 102 average time/residue: 1.0928 time to fit residues: 119.6033 Evaluate side-chains 96 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 81 time to evaluate : 0.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 537 LEU Chi-restraints excluded: chain A residue 545 MET Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 126 TRP Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 87 optimal weight: 3.9990 chunk 51 optimal weight: 0.0970 chunk 0 optimal weight: 4.9990 chunk 6 optimal weight: 2.9990 chunk 44 optimal weight: 1.9990 chunk 61 optimal weight: 2.9990 chunk 91 optimal weight: 1.9990 chunk 41 optimal weight: 1.9990 chunk 49 optimal weight: 0.9980 chunk 28 optimal weight: 0.0970 chunk 34 optimal weight: 3.9990 overall best weight: 1.0380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS B 141 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4204 r_free = 0.4204 target = 0.198108 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3959 r_free = 0.3959 target = 0.172866 restraints weight = 9695.784| |-----------------------------------------------------------------------------| r_work (start): 0.3950 rms_B_bonded: 2.70 r_work: 0.3728 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.3664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 8318 Z= 0.252 Angle : 0.662 7.659 11359 Z= 0.358 Chirality : 0.046 0.149 1269 Planarity : 0.003 0.023 1297 Dihedral : 20.586 175.126 1423 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.34 % Allowed : 5.96 % Favored : 93.70 % Rotamer: Outliers : 3.80 % Allowed : 19.63 % Favored : 76.56 % 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: -0.83 (0.29), residues: 873 helix: 0.10 (0.31), residues: 306 sheet: 0.08 (0.39), residues: 198 loop : -1.40 (0.31), residues: 369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.014 0.001 PHE A 490 TYR 0.019 0.002 TYR A 113 ARG 0.004 0.001 ARG A 332 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 79 time to evaluate : 1.041 Fit side-chains REVERT: A 22 ASP cc_start: 0.7206 (OUTLIER) cc_final: 0.6874 (p0) REVERT: A 48 LYS cc_start: 0.8142 (ptmm) cc_final: 0.7685 (tttp) REVERT: A 289 GLU cc_start: 0.8725 (OUTLIER) cc_final: 0.8279 (mt-10) REVERT: A 327 GLU cc_start: 0.7757 (pm20) cc_final: 0.7551 (tp30) REVERT: A 547 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7173 (tt0) REVERT: B 21 LEU cc_start: 0.7790 (OUTLIER) cc_final: 0.7440 (pp) REVERT: B 141 ASN cc_start: 0.7796 (m-40) cc_final: 0.7578 (m110) REVERT: B 305 GLN cc_start: 0.7238 (mt0) cc_final: 0.6725 (tt0) REVERT: B 327 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7375 (mt-10) REVERT: B 374 ARG cc_start: 0.6971 (OUTLIER) cc_final: 0.6651 (mtp-110) REVERT: B 383 GLU cc_start: 0.5618 (OUTLIER) cc_final: 0.5256 (pm20) REVERT: B 468 ASP cc_start: 0.7368 (t70) cc_final: 0.7155 (t0) REVERT: B 479 LYS cc_start: 0.6642 (ttpp) cc_final: 0.6028 (tppt) REVERT: B 503 GLU cc_start: 0.7533 (OUTLIER) cc_final: 0.6474 (tm-30) outliers start: 31 outliers final: 13 residues processed: 99 average time/residue: 1.0971 time to fit residues: 116.1374 Evaluate side-chains 97 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 77 time to evaluate : 0.837 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 42 LEU Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 537 LEU Chi-restraints excluded: chain A residue 545 MET Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 126 TRP Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Chi-restraints excluded: chain B residue 564 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 46 optimal weight: 3.9990 chunk 36 optimal weight: 0.9980 chunk 43 optimal weight: 0.5980 chunk 16 optimal weight: 0.9990 chunk 14 optimal weight: 0.2980 chunk 41 optimal weight: 0.9980 chunk 50 optimal weight: 0.4980 chunk 71 optimal weight: 0.8980 chunk 9 optimal weight: 0.0980 chunk 85 optimal weight: 0.6980 chunk 84 optimal weight: 2.9990 overall best weight: 0.4380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.202164 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4003 r_free = 0.4003 target = 0.176835 restraints weight = 9639.157| |-----------------------------------------------------------------------------| r_work (start): 0.3987 rms_B_bonded: 2.74 r_work: 0.3803 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.3803 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 moved from start: 0.3684 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8318 Z= 0.172 Angle : 0.600 7.546 11359 Z= 0.327 Chirality : 0.044 0.153 1269 Planarity : 0.002 0.021 1297 Dihedral : 20.500 172.852 1423 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.41 % Favored : 93.24 % Rotamer: Outliers : 2.70 % Allowed : 21.35 % Favored : 75.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.60 (0.29), residues: 873 helix: 0.39 (0.31), residues: 298 sheet: 0.08 (0.39), residues: 204 loop : -1.28 (0.31), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.012 0.001 PHE A 315 TYR 0.018 0.001 TYR B 113 ARG 0.002 0.000 ARG A 459 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1746 Ramachandran restraints generated. 873 Oldfield, 0 Emsley, 873 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 88 time to evaluate : 0.898 Fit side-chains REVERT: A 22 ASP cc_start: 0.7072 (OUTLIER) cc_final: 0.6774 (p0) REVERT: A 48 LYS cc_start: 0.8142 (ptmm) cc_final: 0.7672 (tttp) REVERT: A 289 GLU cc_start: 0.8661 (OUTLIER) cc_final: 0.8159 (mt-10) REVERT: A 526 ARG cc_start: 0.7066 (ttp-110) cc_final: 0.6578 (mtm110) REVERT: A 547 GLU cc_start: 0.7403 (OUTLIER) cc_final: 0.7094 (tt0) REVERT: B 21 LEU cc_start: 0.7612 (OUTLIER) cc_final: 0.7279 (pp) REVERT: B 48 LYS cc_start: 0.7788 (OUTLIER) cc_final: 0.7370 (ptmt) REVERT: B 141 ASN cc_start: 0.7664 (m-40) cc_final: 0.7438 (m110) REVERT: B 305 GLN cc_start: 0.7194 (mt0) cc_final: 0.6710 (tt0) REVERT: B 374 ARG cc_start: 0.7054 (OUTLIER) cc_final: 0.6720 (mtp-110) REVERT: B 383 GLU cc_start: 0.5430 (OUTLIER) cc_final: 0.5065 (pm20) REVERT: B 479 LYS cc_start: 0.6548 (ttpp) cc_final: 0.5964 (tppt) REVERT: B 503 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.6437 (tm-30) outliers start: 22 outliers final: 9 residues processed: 102 average time/residue: 1.0797 time to fit residues: 117.8740 Evaluate side-chains 99 residues out of total 815 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 82 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 SER Chi-restraints excluded: chain A residue 22 ASP Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 537 LEU Chi-restraints excluded: chain A residue 545 MET Chi-restraints excluded: chain A residue 547 GLU Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 128 SER Chi-restraints excluded: chain B residue 344 CYS Chi-restraints excluded: chain B residue 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 503 GLU Chi-restraints excluded: chain B residue 560 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 41 optimal weight: 0.8980 chunk 64 optimal weight: 3.9990 chunk 72 optimal weight: 2.9990 chunk 26 optimal weight: 2.9990 chunk 77 optimal weight: 6.9990 chunk 50 optimal weight: 2.9990 chunk 56 optimal weight: 1.9990 chunk 30 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 43 optimal weight: 0.9980 chunk 57 optimal weight: 0.9980 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 415 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4198 r_free = 0.4198 target = 0.197619 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3948 r_free = 0.3948 target = 0.171603 restraints weight = 9668.587| |-----------------------------------------------------------------------------| r_work (start): 0.3934 rms_B_bonded: 2.83 r_work: 0.3718 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.3718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 0.3762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 8318 Z= 0.271 Angle : 0.672 7.439 11359 Z= 0.364 Chirality : 0.047 0.148 1269 Planarity : 0.003 0.022 1297 Dihedral : 20.550 175.089 1423 Min Nonbonded Distance : 2.328 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.34 % Allowed : 5.96 % Favored : 93.70 % Rotamer: Outliers : 2.45 % Allowed : 21.72 % Favored : 75.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.29), residues: 873 helix: 0.29 (0.31), residues: 302 sheet: 0.13 (0.39), residues: 198 loop : -1.42 (0.30), residues: 373 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.002 TRP A 126 HIS 0.005 0.001 HIS A 415 PHE 0.015 0.002 PHE A 490 TYR 0.018 0.002 TYR A 113 ARG 0.004 0.001 ARG A 332 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5303.18 seconds wall clock time: 92 minutes 26.07 seconds (5546.07 seconds total)