Starting phenix.real_space_refine on Sat Aug 3 11:50:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_38058.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_38058.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_38058.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_38058.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x51_38058/08_2024/8x51_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 Residue "A PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/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: 5.83, per 1000 atoms: 0.72 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 - 3.50 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: 3.19 Conformation dependent library (CDL) restraints added in 1.5 seconds 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: 3.02 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: 2.69 Time building geometry restraints manager: 3.49 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: 98.31 - 105.43: 264 105.43 - 112.54: 3930 112.54 - 119.66: 3433 119.66 - 126.77: 3527 126.77 - 133.89: 205 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: 4.010 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: 0.370 Check model and map are aligned: 0.070 Set scattering table: 0.100 Process input model: 28.390 Find NCS groups from input model: 0.280 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: 0.010 Load rotamer database and sin/cos tables:13.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.320 ------------------------------------------------------------------------------- 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 fitting. rotamer outliers: 0 poor density : 172 time to evaluate : 0.930 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: 1.0970 time to fit residues: 201.0273 Evaluate side-chains 104 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 104 time to evaluate : 0.919 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7336 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 fitting. rotamer outliers: 21 poor density : 112 time to evaluate : 0.911 Fit side-chains REVERT: A 48 LYS cc_start: 0.7911 (ptmm) cc_final: 0.7404 (tttp) REVERT: A 58 SER cc_start: 0.6803 (p) cc_final: 0.6493 (m) REVERT: A 298 MET cc_start: 0.5756 (mtp) cc_final: 0.5453 (tmm) REVERT: A 541 LYS cc_start: 0.7406 (OUTLIER) cc_final: 0.6848 (tttp) REVERT: A 546 VAL cc_start: 0.7933 (p) cc_final: 0.7513 (t) REVERT: A 547 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6918 (tt0) REVERT: A 549 VAL cc_start: 0.7447 (OUTLIER) cc_final: 0.7141 (m) REVERT: B 2 LYS cc_start: 0.7388 (pttp) cc_final: 0.7020 (pttt) REVERT: B 48 LYS cc_start: 0.7284 (mtmm) cc_final: 0.6914 (mtmm) REVERT: B 49 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7798 (mm-30) REVERT: B 68 LYS cc_start: 0.7063 (tppt) cc_final: 0.6712 (tppp) REVERT: B 150 LYS cc_start: 0.7739 (tttp) cc_final: 0.7528 (ttmm) REVERT: B 285 TYR cc_start: 0.8105 (m-80) cc_final: 0.7459 (m-80) REVERT: B 305 GLN cc_start: 0.6705 (mt0) cc_final: 0.6232 (tt0) REVERT: B 367 SER cc_start: 0.8503 (p) cc_final: 0.8269 (p) REVERT: B 448 LEU cc_start: 0.8114 (OUTLIER) cc_final: 0.7755 (mt) REVERT: B 468 ASP cc_start: 0.7096 (t70) cc_final: 0.6889 (OUTLIER) REVERT: B 479 LYS cc_start: 0.6152 (ttpp) cc_final: 0.5694 (tppt) REVERT: B 545 MET cc_start: 0.6667 (tpp) cc_final: 0.6113 (tpp) outliers start: 21 outliers final: 3 residues processed: 123 average time/residue: 0.9810 time to fit residues: 129.7407 Evaluate side-chains 103 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 97 time to evaluate : 0.837 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 46 optimal weight: 4.9990 chunk 25 optimal weight: 3.9990 chunk 69 optimal weight: 1.9990 chunk 56 optimal weight: 2.9990 chunk 23 optimal weight: 5.9990 chunk 83 optimal weight: 0.7980 chunk 90 optimal weight: 2.9990 chunk 74 optimal weight: 3.9990 chunk 82 optimal weight: 1.9990 chunk 28 optimal weight: 0.8980 chunk 67 optimal weight: 10.0000 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 330 ASN A 415 HIS A 551 ASN B 141 ASN B 455 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7488 moved from start: 0.2955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.043 8318 Z= 0.373 Angle : 0.767 10.338 11359 Z= 0.416 Chirality : 0.051 0.169 1269 Planarity : 0.004 0.041 1297 Dihedral : 20.701 177.840 1423 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.87 % Favored : 92.78 % Rotamer: Outliers : 4.91 % Allowed : 13.74 % Favored : 81.35 % 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: -1.84 (0.27), residues: 873 helix: -1.32 (0.28), residues: 300 sheet: 0.30 (0.38), residues: 198 loop : -1.92 (0.29), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.003 TRP B 126 HIS 0.007 0.001 HIS A 320 PHE 0.024 0.002 PHE A 490 TYR 0.022 0.002 TYR A 113 ARG 0.007 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 138 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 98 time to evaluate : 0.937 Fit side-chains REVERT: A 48 LYS cc_start: 0.7857 (ptmm) cc_final: 0.7377 (tttp) REVERT: A 58 SER cc_start: 0.6872 (p) cc_final: 0.6487 (m) REVERT: A 298 MET cc_start: 0.5978 (mtp) cc_final: 0.5488 (mmm) REVERT: A 324 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8215 (mt) REVERT: A 327 GLU cc_start: 0.7533 (pm20) cc_final: 0.7011 (tp30) REVERT: A 329 ASP cc_start: 0.7936 (t0) cc_final: 0.7724 (m-30) REVERT: A 503 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6574 (tp30) REVERT: A 532 ASP cc_start: 0.8070 (OUTLIER) cc_final: 0.7675 (m-30) REVERT: A 547 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6849 (tt0) REVERT: B 2 LYS cc_start: 0.7498 (pttp) cc_final: 0.6995 (pttt) REVERT: B 21 LEU cc_start: 0.7335 (OUTLIER) cc_final: 0.6854 (pp) REVERT: B 49 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7782 (mm-30) REVERT: B 68 LYS cc_start: 0.7137 (tppt) cc_final: 0.6876 (tttm) REVERT: B 130 LEU cc_start: 0.7917 (OUTLIER) cc_final: 0.7567 (tm) REVERT: B 143 ASN cc_start: 0.7270 (OUTLIER) cc_final: 0.6862 (m110) REVERT: B 305 GLN cc_start: 0.6887 (mt0) cc_final: 0.6320 (tt0) REVERT: B 367 SER cc_start: 0.8506 (p) cc_final: 0.8233 (p) REVERT: B 374 ARG cc_start: 0.7015 (OUTLIER) cc_final: 0.6717 (mtp-110) REVERT: B 479 LYS cc_start: 0.6178 (ttpp) cc_final: 0.5561 (tppt) REVERT: B 499 GLU cc_start: 0.7536 (pm20) cc_final: 0.7299 (pm20) outliers start: 40 outliers final: 11 residues processed: 123 average time/residue: 1.0864 time to fit residues: 143.0382 Evaluate side-chains 104 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 85 time to evaluate : 0.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 503 GLU 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 143 ASN 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 82 optimal weight: 2.9990 chunk 62 optimal weight: 1.9990 chunk 43 optimal weight: 0.2980 chunk 9 optimal weight: 1.9990 chunk 39 optimal weight: 1.9990 chunk 56 optimal weight: 0.9980 chunk 83 optimal weight: 0.4980 chunk 88 optimal weight: 1.9990 chunk 79 optimal weight: 2.9990 chunk 23 optimal weight: 2.9990 chunk 74 optimal weight: 0.5980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 350 ASN A 415 HIS B 550 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7442 moved from start: 0.3103 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= 0.225 Angle : 0.636 7.806 11359 Z= 0.350 Chirality : 0.046 0.162 1269 Planarity : 0.003 0.020 1297 Dihedral : 20.556 174.060 1423 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.41 % Favored : 93.24 % Rotamer: Outliers : 4.17 % Allowed : 16.32 % Favored : 79.51 % 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: -1.47 (0.28), residues: 873 helix: -0.75 (0.29), residues: 309 sheet: 0.28 (0.38), residues: 197 loop : -1.82 (0.30), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 126 HIS 0.006 0.001 HIS A 415 PHE 0.015 0.001 PHE A 315 TYR 0.021 0.002 TYR A 113 ARG 0.004 0.001 ARG A 332 *********************** 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 127 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 93 time to evaluate : 0.890 Fit side-chains REVERT: A 48 LYS cc_start: 0.7852 (ptmm) cc_final: 0.7396 (tttp) REVERT: A 58 SER cc_start: 0.6845 (p) cc_final: 0.6432 (m) REVERT: A 289 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8185 (mt-10) REVERT: A 327 GLU cc_start: 0.7457 (pm20) cc_final: 0.7090 (tp30) REVERT: A 532 ASP cc_start: 0.8122 (OUTLIER) cc_final: 0.7859 (m-30) REVERT: B 48 LYS cc_start: 0.7732 (OUTLIER) cc_final: 0.7226 (mtmm) REVERT: B 49 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7688 (mm-30) REVERT: B 68 LYS cc_start: 0.7090 (tppt) cc_final: 0.6832 (tppt) REVERT: B 130 LEU cc_start: 0.7961 (OUTLIER) cc_final: 0.7646 (tm) REVERT: B 305 GLN cc_start: 0.6889 (mt0) cc_final: 0.6309 (tt0) REVERT: B 363 ASN cc_start: 0.6595 (m-40) cc_final: 0.6194 (m-40) REVERT: B 367 SER cc_start: 0.8382 (p) cc_final: 0.8149 (p) REVERT: B 374 ARG cc_start: 0.6944 (OUTLIER) cc_final: 0.6689 (mtp-110) REVERT: B 383 GLU cc_start: 0.5358 (OUTLIER) cc_final: 0.4929 (pm20) REVERT: B 479 LYS cc_start: 0.6133 (ttpp) cc_final: 0.5563 (tppt) REVERT: B 499 GLU cc_start: 0.7421 (pm20) cc_final: 0.7153 (pm20) REVERT: B 551 ASN cc_start: 0.6951 (m110) cc_final: 0.6552 (p0) outliers start: 34 outliers final: 8 residues processed: 110 average time/residue: 1.0915 time to fit residues: 128.4673 Evaluate side-chains 99 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 85 time to evaluate : 0.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 532 ASP Chi-restraints excluded: chain A residue 541 LYS 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 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 560 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 50 optimal weight: 2.9990 chunk 1 optimal weight: 2.9990 chunk 66 optimal weight: 8.9990 chunk 36 optimal weight: 0.7980 chunk 75 optimal weight: 2.9990 chunk 61 optimal weight: 2.9990 chunk 0 optimal weight: 1.9990 chunk 45 optimal weight: 0.5980 chunk 79 optimal weight: 2.9990 chunk 22 optimal weight: 4.9990 chunk 29 optimal weight: 0.9980 overall best weight: 1.4784 ------------------------------------------------------------------------------- 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 141 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7501 moved from start: 0.3475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 8318 Z= 0.323 Angle : 0.707 6.826 11359 Z= 0.386 Chirality : 0.049 0.155 1269 Planarity : 0.004 0.030 1297 Dihedral : 20.592 176.275 1423 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.87 % Favored : 92.78 % Rotamer: Outliers : 5.15 % Allowed : 16.20 % 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: -1.25 (0.28), residues: 873 helix: -0.51 (0.29), residues: 305 sheet: 0.30 (0.40), residues: 187 loop : -1.63 (0.30), residues: 381 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 0.018 0.002 PHE A 490 TYR 0.021 0.002 TYR A 113 ARG 0.005 0.001 ARG A 332 *********************** 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 124 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 82 time to evaluate : 0.818 Fit side-chains REVERT: A 48 LYS cc_start: 0.7850 (ptmm) cc_final: 0.7328 (tttp) REVERT: A 289 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8222 (mt-10) REVERT: A 324 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8235 (mt) REVERT: A 327 GLU cc_start: 0.7560 (pm20) cc_final: 0.7193 (tp30) REVERT: A 329 ASP cc_start: 0.7895 (t70) cc_final: 0.7379 (m-30) REVERT: A 503 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6565 (tp30) REVERT: A 532 ASP cc_start: 0.8077 (OUTLIER) cc_final: 0.7793 (m-30) REVERT: B 21 LEU cc_start: 0.7358 (OUTLIER) cc_final: 0.6926 (pp) REVERT: B 48 LYS cc_start: 0.7862 (OUTLIER) cc_final: 0.7530 (mtmm) REVERT: B 49 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7723 (mm-30) REVERT: B 68 LYS cc_start: 0.7309 (tppt) cc_final: 0.7043 (tppt) REVERT: B 130 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7507 (tm) REVERT: B 143 ASN cc_start: 0.7314 (OUTLIER) cc_final: 0.6867 (m110) REVERT: B 305 GLN cc_start: 0.6967 (mt0) cc_final: 0.6395 (tt0) REVERT: B 363 ASN cc_start: 0.6664 (m-40) cc_final: 0.6220 (m-40) REVERT: B 367 SER cc_start: 0.8368 (p) cc_final: 0.8116 (p) REVERT: B 374 ARG cc_start: 0.6908 (OUTLIER) cc_final: 0.6606 (mtp-110) REVERT: B 473 ILE cc_start: 0.7112 (OUTLIER) cc_final: 0.6887 (mp) REVERT: B 479 LYS cc_start: 0.6203 (ttpp) cc_final: 0.5602 (tppt) REVERT: B 499 GLU cc_start: 0.7458 (pm20) cc_final: 0.7139 (pm20) REVERT: B 503 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.6461 (tm-30) REVERT: B 564 GLU cc_start: 0.6432 (OUTLIER) cc_final: 0.6172 (tt0) outliers start: 42 outliers final: 14 residues processed: 113 average time/residue: 1.1125 time to fit residues: 134.3430 Evaluate side-chains 101 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 75 time to evaluate : 0.978 ------------------------------------------------------------------------------- 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 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 503 GLU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 537 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS 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 143 ASN 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 473 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=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 80 optimal weight: 1.9990 chunk 17 optimal weight: 0.9980 chunk 52 optimal weight: 0.7980 chunk 21 optimal weight: 2.9990 chunk 89 optimal weight: 1.9990 chunk 73 optimal weight: 2.9990 chunk 41 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 29 optimal weight: 0.9990 chunk 46 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 415 HIS A 551 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 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 : 0.005 0.044 8318 Z= 0.300 Angle : 0.678 7.738 11359 Z= 0.369 Chirality : 0.048 0.153 1269 Planarity : 0.003 0.028 1297 Dihedral : 20.424 175.030 1423 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.99 % Favored : 92.67 % Rotamer: Outliers : 5.28 % Allowed : 17.55 % Favored : 77.18 % 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: -1.11 (0.28), residues: 873 helix: -0.31 (0.30), residues: 296 sheet: 0.17 (0.40), residues: 189 loop : -1.50 (0.29), residues: 388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.002 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.017 0.002 PHE A 490 TYR 0.020 0.002 TYR A 113 ARG 0.004 0.001 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 123 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 80 time to evaluate : 0.936 Fit side-chains REVERT: A 48 LYS cc_start: 0.7882 (ptmm) cc_final: 0.7343 (tttp) REVERT: A 289 GLU cc_start: 0.8596 (OUTLIER) cc_final: 0.8250 (mt-10) REVERT: A 324 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.8227 (mt) REVERT: A 327 GLU cc_start: 0.7556 (pm20) cc_final: 0.7223 (tp30) REVERT: A 329 ASP cc_start: 0.7893 (t70) cc_final: 0.7361 (m-30) REVERT: A 503 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6585 (tp30) REVERT: A 532 ASP cc_start: 0.8102 (OUTLIER) cc_final: 0.7804 (m-30) REVERT: B 21 LEU cc_start: 0.7426 (OUTLIER) cc_final: 0.6987 (pp) REVERT: B 48 LYS cc_start: 0.7854 (OUTLIER) cc_final: 0.7563 (mtmm) REVERT: B 49 GLU cc_start: 0.8115 (mm-30) cc_final: 0.7723 (mm-30) REVERT: B 68 LYS cc_start: 0.7217 (tppt) cc_final: 0.6958 (tppt) REVERT: B 130 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7508 (tm) REVERT: B 143 ASN cc_start: 0.7270 (OUTLIER) cc_final: 0.6821 (m110) REVERT: B 305 GLN cc_start: 0.6970 (mt0) cc_final: 0.6382 (tt0) REVERT: B 363 ASN cc_start: 0.6688 (m-40) cc_final: 0.6248 (m-40) REVERT: B 367 SER cc_start: 0.8384 (p) cc_final: 0.8147 (p) REVERT: B 374 ARG cc_start: 0.6906 (OUTLIER) cc_final: 0.6682 (mtp-110) REVERT: B 383 GLU cc_start: 0.5399 (OUTLIER) cc_final: 0.5000 (pm20) REVERT: B 479 LYS cc_start: 0.6216 (ttpp) cc_final: 0.5620 (tppt) REVERT: B 499 GLU cc_start: 0.7380 (pm20) cc_final: 0.7130 (pm20) REVERT: B 503 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.6423 (tm-30) REVERT: B 564 GLU cc_start: 0.6468 (OUTLIER) cc_final: 0.6193 (tt0) outliers start: 43 outliers final: 13 residues processed: 112 average time/residue: 1.0680 time to fit residues: 128.3548 Evaluate side-chains 100 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 75 time to evaluate : 0.934 ------------------------------------------------------------------------------- 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 324 LEU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 503 GLU Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 537 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS 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 143 ASN 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 10 optimal weight: 2.9990 chunk 50 optimal weight: 0.8980 chunk 65 optimal weight: 6.9990 chunk 74 optimal weight: 0.7980 chunk 49 optimal weight: 0.4980 chunk 88 optimal weight: 2.9990 chunk 55 optimal weight: 3.9990 chunk 54 optimal weight: 0.9980 chunk 40 optimal weight: 0.9990 chunk 35 optimal weight: 1.9990 chunk 52 optimal weight: 0.0770 overall best weight: 0.6538 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.3623 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= 0.188 Angle : 0.602 7.909 11359 Z= 0.329 Chirality : 0.045 0.154 1269 Planarity : 0.003 0.022 1297 Dihedral : 20.254 172.640 1423 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.41 % Favored : 93.24 % Rotamer: Outliers : 3.93 % Allowed : 18.28 % 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: -0.93 (0.28), residues: 873 helix: -0.01 (0.31), residues: 304 sheet: 0.21 (0.40), residues: 191 loop : -1.53 (0.30), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 126 HIS 0.005 0.001 HIS A 415 PHE 0.014 0.001 PHE B 315 TYR 0.020 0.001 TYR A 113 ARG 0.003 0.000 ARG A 459 *********************** 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 119 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 87 time to evaluate : 0.943 Fit side-chains REVERT: A 48 LYS cc_start: 0.7870 (ptmm) cc_final: 0.7356 (tttp) REVERT: A 289 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8208 (mt-10) REVERT: A 327 GLU cc_start: 0.7483 (pm20) cc_final: 0.7216 (tp30) REVERT: A 329 ASP cc_start: 0.7822 (t70) cc_final: 0.7325 (m-30) REVERT: A 434 ASP cc_start: 0.8133 (m-30) cc_final: 0.7396 (m-30) REVERT: A 526 ARG cc_start: 0.6655 (ttp-110) cc_final: 0.6351 (mtm110) REVERT: A 532 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7832 (OUTLIER) REVERT: B 21 LEU cc_start: 0.7508 (OUTLIER) cc_final: 0.7108 (pp) REVERT: B 48 LYS cc_start: 0.7774 (OUTLIER) cc_final: 0.7513 (mtmm) REVERT: B 49 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7747 (mm-30) REVERT: B 68 LYS cc_start: 0.7112 (tppt) cc_final: 0.6856 (tppt) REVERT: B 130 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7607 (tm) REVERT: B 305 GLN cc_start: 0.6953 (mt0) cc_final: 0.6361 (tt0) REVERT: B 363 ASN cc_start: 0.6660 (m-40) cc_final: 0.6337 (m-40) REVERT: B 367 SER cc_start: 0.8385 (p) cc_final: 0.8180 (p) REVERT: B 383 GLU cc_start: 0.5237 (OUTLIER) cc_final: 0.4845 (pm20) REVERT: B 479 LYS cc_start: 0.6148 (ttpp) cc_final: 0.5594 (tppt) REVERT: B 499 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.7063 (pm20) REVERT: B 503 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.6431 (tm-30) REVERT: B 564 GLU cc_start: 0.6303 (OUTLIER) cc_final: 0.6026 (tt0) outliers start: 32 outliers final: 9 residues processed: 109 average time/residue: 1.0909 time to fit residues: 127.3653 Evaluate side-chains 97 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 80 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 289 GLU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 532 ASP Chi-restraints excluded: chain A residue 541 LYS 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 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 499 GLU 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=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 92 random chunks: chunk 26 optimal weight: 0.0870 chunk 17 optimal weight: 1.9990 chunk 56 optimal weight: 2.9990 chunk 60 optimal weight: 1.9990 chunk 43 optimal weight: 2.9990 chunk 8 optimal weight: 1.9990 chunk 69 optimal weight: 0.5980 chunk 80 optimal weight: 1.9990 chunk 84 optimal weight: 4.9990 chunk 77 optimal weight: 0.7980 chunk 82 optimal weight: 1.9990 overall best weight: 1.0962 ------------------------------------------------------------------------------- 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 141 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.3707 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= 0.258 Angle : 0.651 7.198 11359 Z= 0.353 Chirality : 0.047 0.150 1269 Planarity : 0.003 0.023 1297 Dihedral : 20.326 175.010 1423 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.34 % Allowed : 7.22 % Favored : 92.44 % Rotamer: Outliers : 3.80 % Allowed : 19.26 % 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: -0.94 (0.28), residues: 873 helix: 0.06 (0.31), residues: 303 sheet: 0.15 (0.39), residues: 191 loop : -1.57 (0.29), residues: 379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 126 HIS 0.004 0.001 HIS A 415 PHE 0.014 0.001 PHE A 315 TYR 0.019 0.002 TYR B 113 ARG 0.003 0.001 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 112 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 81 time to evaluate : 0.918 Fit side-chains REVERT: A 48 LYS cc_start: 0.7883 (ptmm) cc_final: 0.7356 (tttp) REVERT: A 114 ASP cc_start: 0.6017 (t0) cc_final: 0.5398 (t70) REVERT: A 289 GLU cc_start: 0.8602 (OUTLIER) cc_final: 0.8220 (mt-10) REVERT: A 327 GLU cc_start: 0.7447 (pm20) cc_final: 0.7222 (tp30) REVERT: A 329 ASP cc_start: 0.7837 (t70) cc_final: 0.7317 (m-30) REVERT: A 383 GLU cc_start: 0.6345 (OUTLIER) cc_final: 0.5620 (mp0) REVERT: B 21 LEU cc_start: 0.7428 (OUTLIER) cc_final: 0.6990 (pp) REVERT: B 48 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7584 (mtmm) REVERT: B 49 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7780 (mm-30) REVERT: B 68 LYS cc_start: 0.7304 (tppt) cc_final: 0.6970 (tppt) REVERT: B 130 LEU cc_start: 0.7753 (OUTLIER) cc_final: 0.7510 (tm) REVERT: B 305 GLN cc_start: 0.6951 (mt0) cc_final: 0.6366 (tt0) REVERT: B 363 ASN cc_start: 0.6671 (m-40) cc_final: 0.6293 (m-40) REVERT: B 367 SER cc_start: 0.8391 (p) cc_final: 0.8167 (p) REVERT: B 374 ARG cc_start: 0.6954 (OUTLIER) cc_final: 0.6673 (mtm-85) REVERT: B 383 GLU cc_start: 0.5255 (OUTLIER) cc_final: 0.4878 (pm20) REVERT: B 479 LYS cc_start: 0.6192 (ttpp) cc_final: 0.5618 (tppt) REVERT: B 499 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.7093 (pm20) REVERT: B 503 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.6429 (tm-30) outliers start: 31 outliers final: 15 residues processed: 106 average time/residue: 1.1140 time to fit residues: 126.1333 Evaluate side-chains 100 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 76 time to evaluate : 0.919 ------------------------------------------------------------------------------- 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 89 LEU Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 324 LEU Chi-restraints excluded: chain A residue 383 GLU 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 541 LYS Chi-restraints excluded: chain B residue 17 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS 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 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 499 GLU 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 84 optimal weight: 4.9990 chunk 49 optimal weight: 1.9990 chunk 35 optimal weight: 0.5980 chunk 64 optimal weight: 4.9990 chunk 25 optimal weight: 0.9980 chunk 74 optimal weight: 1.9990 chunk 78 optimal weight: 2.9990 chunk 82 optimal weight: 0.0970 chunk 54 optimal weight: 0.7980 chunk 87 optimal weight: 0.8980 chunk 53 optimal weight: 2.9990 overall best weight: 0.6778 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7439 moved from start: 0.3757 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= 0.196 Angle : 0.615 7.407 11359 Z= 0.335 Chirality : 0.045 0.152 1269 Planarity : 0.003 0.021 1297 Dihedral : 20.269 173.534 1423 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 5.78 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.19 % Favored : 93.47 % Rotamer: Outliers : 2.94 % Allowed : 20.49 % 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 (0.28), residues: 873 helix: 0.18 (0.31), residues: 307 sheet: 0.15 (0.40), residues: 193 loop : -1.52 (0.29), residues: 373 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 126 HIS 0.002 0.001 HIS B 415 PHE 0.013 0.001 PHE A 315 TYR 0.019 0.001 TYR B 113 ARG 0.003 0.000 ARG A 459 *********************** 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 109 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 85 time to evaluate : 0.922 Fit side-chains REVERT: A 48 LYS cc_start: 0.7851 (ptmm) cc_final: 0.7343 (tttp) REVERT: A 289 GLU cc_start: 0.8562 (OUTLIER) cc_final: 0.8190 (mt-10) REVERT: A 329 ASP cc_start: 0.7784 (t70) cc_final: 0.7302 (m-30) REVERT: A 434 ASP cc_start: 0.8123 (m-30) cc_final: 0.7431 (m-30) REVERT: B 21 LEU cc_start: 0.7466 (OUTLIER) cc_final: 0.7066 (pp) REVERT: B 48 LYS cc_start: 0.7792 (OUTLIER) cc_final: 0.7496 (mtmm) REVERT: B 49 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7776 (mm-30) REVERT: B 68 LYS cc_start: 0.7202 (tppt) cc_final: 0.6914 (tppt) REVERT: B 130 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7495 (tm) REVERT: B 305 GLN cc_start: 0.6943 (mt0) cc_final: 0.6368 (tt0) REVERT: B 363 ASN cc_start: 0.6570 (m-40) cc_final: 0.6263 (m-40) REVERT: B 367 SER cc_start: 0.8379 (p) cc_final: 0.8174 (p) REVERT: B 374 ARG cc_start: 0.6962 (OUTLIER) cc_final: 0.6675 (mtm-85) REVERT: B 383 GLU cc_start: 0.5154 (OUTLIER) cc_final: 0.4802 (pm20) REVERT: B 479 LYS cc_start: 0.6183 (ttpp) cc_final: 0.5583 (tppt) REVERT: B 499 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.7054 (pm20) REVERT: B 503 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.6422 (tm-30) outliers start: 24 outliers final: 10 residues processed: 100 average time/residue: 1.1184 time to fit residues: 119.7758 Evaluate side-chains 98 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 80 time to evaluate : 0.917 ------------------------------------------------------------------------------- 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 541 LYS Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 48 LYS 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 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 499 GLU 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: 0.0980 chunk 60 optimal weight: 3.9990 chunk 91 optimal weight: 1.9990 chunk 84 optimal weight: 4.9990 chunk 72 optimal weight: 0.3980 chunk 7 optimal weight: 1.9990 chunk 56 optimal weight: 2.9990 chunk 44 optimal weight: 3.9990 chunk 57 optimal weight: 0.1980 chunk 77 optimal weight: 1.9990 chunk 22 optimal weight: 0.9980 overall best weight: 0.7382 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7441 moved from start: 0.3818 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= 0.203 Angle : 0.614 7.616 11359 Z= 0.335 Chirality : 0.045 0.151 1269 Planarity : 0.003 0.023 1297 Dihedral : 20.257 173.783 1423 Min Nonbonded Distance : 2.340 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.30 % Favored : 93.36 % Rotamer: Outliers : 2.82 % Allowed : 21.23 % 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: -0.73 (0.28), residues: 873 helix: 0.35 (0.31), residues: 303 sheet: 0.19 (0.40), residues: 193 loop : -1.51 (0.29), residues: 377 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 0.013 0.001 PHE A 315 TYR 0.019 0.001 TYR A 113 ARG 0.003 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 106 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 83 time to evaluate : 0.814 Fit side-chains REVERT: A 48 LYS cc_start: 0.7866 (ptmm) cc_final: 0.7358 (tttp) REVERT: A 57 LYS cc_start: 0.6715 (pptt) cc_final: 0.6475 (mmmt) REVERT: A 289 GLU cc_start: 0.8568 (OUTLIER) cc_final: 0.8189 (mt-10) REVERT: A 383 GLU cc_start: 0.6404 (OUTLIER) cc_final: 0.5663 (mp0) REVERT: B 21 LEU cc_start: 0.7434 (OUTLIER) cc_final: 0.7027 (pp) REVERT: B 49 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7787 (mm-30) REVERT: B 68 LYS cc_start: 0.7266 (tppt) cc_final: 0.6974 (tppt) REVERT: B 130 LEU cc_start: 0.7712 (OUTLIER) cc_final: 0.7494 (tm) REVERT: B 139 ARG cc_start: 0.7563 (tpt170) cc_final: 0.5919 (ttp-110) REVERT: B 305 GLN cc_start: 0.6944 (mt0) cc_final: 0.6397 (tt0) REVERT: B 363 ASN cc_start: 0.6644 (m-40) cc_final: 0.6279 (m-40) REVERT: B 367 SER cc_start: 0.8353 (p) cc_final: 0.8152 (p) REVERT: B 374 ARG cc_start: 0.6973 (OUTLIER) cc_final: 0.6704 (mtm-85) REVERT: B 383 GLU cc_start: 0.5131 (OUTLIER) cc_final: 0.4746 (pm20) REVERT: B 433 ASN cc_start: 0.6425 (OUTLIER) cc_final: 0.6175 (t0) REVERT: B 479 LYS cc_start: 0.6203 (ttpp) cc_final: 0.5591 (tppt) REVERT: B 499 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.7005 (pm20) REVERT: B 503 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.6505 (tm-30) outliers start: 23 outliers final: 10 residues processed: 101 average time/residue: 1.0744 time to fit residues: 116.3934 Evaluate side-chains 100 residues out of total 815 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 81 time to evaluate : 0.776 ------------------------------------------------------------------------------- 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 383 GLU Chi-restraints excluded: chain A residue 386 LEU Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain A residue 541 LYS 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 374 ARG Chi-restraints excluded: chain B residue 383 GLU Chi-restraints excluded: chain B residue 431 THR Chi-restraints excluded: chain B residue 433 ASN Chi-restraints excluded: chain B residue 499 GLU 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 67 optimal weight: 3.9990 chunk 10 optimal weight: 0.7980 chunk 20 optimal weight: 2.9990 chunk 73 optimal weight: 0.9980 chunk 30 optimal weight: 1.9990 chunk 75 optimal weight: 0.7980 chunk 9 optimal weight: 4.9990 chunk 13 optimal weight: 0.9980 chunk 64 optimal weight: 0.8980 chunk 4 optimal weight: 0.5980 chunk 52 optimal weight: 2.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 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 = 0.4207 r_free = 0.4207 target = 0.198696 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.172930 restraints weight = 9511.779| |-----------------------------------------------------------------------------| r_work (start): 0.3947 rms_B_bonded: 2.74 r_work: 0.3741 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.3741 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7722 moved from start: 0.3856 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= 0.215 Angle : 0.624 7.699 11359 Z= 0.339 Chirality : 0.045 0.150 1269 Planarity : 0.003 0.023 1297 Dihedral : 20.268 173.810 1423 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.41 % Favored : 93.24 % Rotamer: Outliers : 3.19 % Allowed : 21.10 % Favored : 75.71 % 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: -0.69 (0.28), residues: 873 helix: 0.42 (0.31), residues: 300 sheet: 0.18 (0.40), residues: 193 loop : -1.50 (0.29), residues: 380 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 0.013 0.001 PHE A 315 TYR 0.019 0.001 TYR B 113 ARG 0.003 0.000 ARG A 459 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3019.27 seconds wall clock time: 53 minutes 28.17 seconds (3208.17 seconds total)