Starting phenix.real_space_refine on Fri Jan 19 08:58:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mtr_23995/01_2024/7mtr_23995_updated.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 66 5.16 5 C 6961 2.51 5 N 1912 2.21 5 O 1994 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 197": "OE1" <-> "OE2" Residue "B GLU 227": "OE1" <-> "OE2" Residue "B GLU 239": "OE1" <-> "OE2" Residue "B GLU 277": "OE1" <-> "OE2" Residue "B GLU 350": "OE1" <-> "OE2" Residue "B GLU 440": "OE1" <-> "OE2" Residue "B TYR 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 197": "OE1" <-> "OE2" Residue "A GLU 301": "OE1" <-> "OE2" Residue "A GLU 350": "OE1" <-> "OE2" Residue "B GLU 901": "OE1" <-> "OE2" Residue "A GLU 901": "OE1" <-> "OE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 10933 Number of models: 1 Model: "" Number of chains: 4 Chain: "B" Number of atoms: 5404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 760, 5404 Classifications: {'peptide': 760} Incomplete info: {'truncation_to_alanine': 153} Link IDs: {'PTRANS': 37, 'TRANS': 722} Chain breaks: 4 Unresolved non-hydrogen bonds: 537 Unresolved non-hydrogen angles: 673 Unresolved non-hydrogen dihedrals: 429 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 1, 'TYR:plan': 4, 'ASN:plan1': 5, 'ASP:plan': 2, 'PHE:plan': 7, 'GLU:plan': 16, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 272 Chain: "A" Number of atoms: 5451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 764, 5451 Classifications: {'peptide': 764} Incomplete info: {'truncation_to_alanine': 148} Link IDs: {'PTRANS': 37, 'TRANS': 726} Chain breaks: 3 Unresolved non-hydrogen bonds: 525 Unresolved non-hydrogen angles: 661 Unresolved non-hydrogen dihedrals: 417 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 6, 'ASP:plan': 4, 'PHE:plan': 9, 'GLU:plan': 16, 'ARG:plan': 19} Unresolved non-hydrogen planarities: 291 Chain: "B" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Unusual residues: {'NAG': 1} Classifications: {'peptide': 1, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 54 Unusual residues: {'NAG': 1, 'ZQY': 1} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 6.91, per 1000 atoms: 0.63 Number of scatterers: 10933 At special positions: 0 Unit cell: (106.727, 91.9762, 186.555, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 66 16.00 O 1994 8.00 N 1912 7.00 C 6961 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=13, symmetry=0 Simple disulfide: pdb=" SG CYS B 234 " - pdb=" SG CYS B 518 " distance=2.04 Simple disulfide: pdb=" SG CYS B 400 " - pdb=" SG CYS B 407 " distance=2.03 Simple disulfide: pdb=" SG CYS B 500 " - pdb=" SG CYS B 519 " distance=2.04 Simple disulfide: pdb=" SG CYS B 504 " - pdb=" SG CYS B 522 " distance=2.03 Simple disulfide: pdb=" SG CYS B 525 " - pdb=" SG CYS B 537 " distance=2.04 Simple disulfide: pdb=" SG CYS B 540 " - pdb=" SG CYS B 553 " distance=2.03 Simple disulfide: pdb=" SG CYS A 234 " - pdb=" SG CYS A 518 " distance=2.03 Simple disulfide: pdb=" SG CYS A 355 " - pdb=" SG CYS A 362 " distance=2.03 Simple disulfide: pdb=" SG CYS A 400 " - pdb=" SG CYS A 407 " distance=2.04 Simple disulfide: pdb=" SG CYS A 500 " - pdb=" SG CYS A 519 " distance=2.03 Simple disulfide: pdb=" SG CYS A 504 " - pdb=" SG CYS A 522 " distance=2.03 Simple disulfide: pdb=" SG CYS A 525 " - pdb=" SG CYS A 537 " distance=2.03 Simple disulfide: pdb=" SG CYS A 540 " - pdb=" SG CYS A 553 " distance=2.03 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=1, symmetry=0 Links applied NAG-ASN " NAG A 902 " - " ASN A 203 " " NAG B 902 " - " ASN B 203 " Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 4.32 Conformation dependent library (CDL) restraints added in 2.3 seconds 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2850 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 47 helices and 13 sheets defined 44.8% alpha, 9.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.60 Creating SS restraints... Processing helix chain 'B' and resid 59 through 74 Processing helix chain 'B' and resid 95 through 106 removed outlier: 4.767A pdb=" N ASP B 104 " --> pdb=" O GLU B 100 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N PHE B 105 " --> pdb=" O GLN B 101 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N VAL B 106 " --> pdb=" O ALA B 102 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 158 removed outlier: 3.544A pdb=" N LEU B 154 " --> pdb=" O GLN B 150 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LEU B 157 " --> pdb=" O ASN B 153 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE B 158 " --> pdb=" O LEU B 154 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 173 No H-bonds generated for 'chain 'B' and resid 171 through 173' Processing helix chain 'B' and resid 189 through 201 removed outlier: 4.219A pdb=" N LYS B 193 " --> pdb=" O PHE B 189 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG B 200 " --> pdb=" O ALA B 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 215 through 231 Processing helix chain 'B' and resid 247 through 257 Processing helix chain 'B' and resid 272 through 284 Processing helix chain 'B' and resid 308 through 311 No H-bonds generated for 'chain 'B' and resid 308 through 311' Processing helix chain 'B' and resid 325 through 333 removed outlier: 3.884A pdb=" N SER B 329 " --> pdb=" O SER B 325 " (cutoff:3.500A) Processing helix chain 'B' and resid 345 through 353 Processing helix chain 'B' and resid 376 through 399 removed outlier: 4.422A pdb=" N MET B 379 " --> pdb=" O SER B 376 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE B 380 " --> pdb=" O LYS B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 421 Processing helix chain 'B' and resid 423 through 425 No H-bonds generated for 'chain 'B' and resid 423 through 425' Processing helix chain 'B' and resid 566 through 591 Proline residue: B 571 - end of helix Processing helix chain 'B' and resid 596 through 601 removed outlier: 3.983A pdb=" N SER B 601 " --> pdb=" O VAL B 597 " (cutoff:3.500A) Processing helix chain 'B' and resid 605 through 623 Processing helix chain 'B' and resid 629 through 658 removed outlier: 4.955A pdb=" N GLY B 640 " --> pdb=" O ARG B 636 " (cutoff:3.500A) Processing helix chain 'B' and resid 678 through 700 Processing helix chain 'B' and resid 726 through 748 removed outlier: 3.905A pdb=" N GLY B 730 " --> pdb=" O SER B 727 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N THR B 743 " --> pdb=" O ALA B 740 " (cutoff:3.500A) Processing helix chain 'B' and resid 760 through 785 Proline residue: B 778 - end of helix removed outlier: 5.086A pdb=" N SER B 785 " --> pdb=" O TYR B 781 " (cutoff:3.500A) Processing helix chain 'B' and resid 787 through 818 removed outlier: 3.550A pdb=" N VAL B 805 " --> pdb=" O SER B 801 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA B 811 " --> pdb=" O GLY B 807 " (cutoff:3.500A) Proline residue: B 812 - end of helix Processing helix chain 'A' and resid 59 through 74 Processing helix chain 'A' and resid 95 through 106 removed outlier: 3.893A pdb=" N LEU A 103 " --> pdb=" O LEU A 99 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N ASP A 104 " --> pdb=" O GLU A 100 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N PHE A 105 " --> pdb=" O GLN A 101 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL A 106 " --> pdb=" O ALA A 102 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 157 removed outlier: 4.466A pdb=" N LEU A 157 " --> pdb=" O ASN A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 173 Processing helix chain 'A' and resid 189 through 201 removed outlier: 4.081A pdb=" N LYS A 193 " --> pdb=" O PHE A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 217 through 231 removed outlier: 3.625A pdb=" N ARG A 231 " --> pdb=" O GLU A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 247 through 259 Processing helix chain 'A' and resid 272 through 285 Processing helix chain 'A' and resid 308 through 311 No H-bonds generated for 'chain 'A' and resid 308 through 311' Processing helix chain 'A' and resid 325 through 333 removed outlier: 3.645A pdb=" N SER A 329 " --> pdb=" O SER A 325 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER A 333 " --> pdb=" O SER A 329 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 353 Processing helix chain 'A' and resid 376 through 399 removed outlier: 4.204A pdb=" N MET A 379 " --> pdb=" O SER A 376 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LEU A 399 " --> pdb=" O HIS A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 410 No H-bonds generated for 'chain 'A' and resid 408 through 410' Processing helix chain 'A' and resid 415 through 422 Processing helix chain 'A' and resid 486 through 488 No H-bonds generated for 'chain 'A' and resid 486 through 488' Processing helix chain 'A' and resid 566 through 591 Proline residue: A 571 - end of helix Processing helix chain 'A' and resid 596 through 600 Processing helix chain 'A' and resid 604 through 624 removed outlier: 4.510A pdb=" N THR A 620 " --> pdb=" O CYS A 616 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N PHE A 621 " --> pdb=" O TYR A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 631 through 659 removed outlier: 4.347A pdb=" N LEU A 639 " --> pdb=" O ARG A 635 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLY A 640 " --> pdb=" O ARG A 636 " (cutoff:3.500A) Processing helix chain 'A' and resid 676 through 700 removed outlier: 3.841A pdb=" N GLN A 690 " --> pdb=" O LEU A 686 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE A 693 " --> pdb=" O GLY A 689 " (cutoff:3.500A) Processing helix chain 'A' and resid 726 through 747 removed outlier: 4.665A pdb=" N LEU A 738 " --> pdb=" O TYR A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 774 Processing helix chain 'A' and resid 776 through 783 removed outlier: 3.788A pdb=" N TYR A 781 " --> pdb=" O LEU A 777 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR A 783 " --> pdb=" O ILE A 779 " (cutoff:3.500A) Processing helix chain 'A' and resid 787 through 792 removed outlier: 4.472A pdb=" N THR A 792 " --> pdb=" O ARG A 788 " (cutoff:3.500A) Processing helix chain 'A' and resid 794 through 819 removed outlier: 3.628A pdb=" N LEU A 800 " --> pdb=" O VAL A 796 " (cutoff:3.500A) Proline residue: A 812 - end of helix Processing sheet with id= A, first strand: chain 'B' and resid 26 through 28 removed outlier: 6.737A pdb=" N LEU B 32 " --> pdb=" O GLY B 85 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N HIS B 87 " --> pdb=" O LEU B 32 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LEU B 34 " --> pdb=" O HIS B 87 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N LEU B 89 " --> pdb=" O LEU B 34 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY B 36 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N GLY B 138 " --> pdb=" O GLY B 35 " (cutoff:3.500A) removed outlier: 8.388A pdb=" N LEU B 37 " --> pdb=" O GLY B 138 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ILE B 140 " --> pdb=" O LEU B 37 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 238 through 241 removed outlier: 6.683A pdb=" N THR B 209 " --> pdb=" O GLU B 239 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N VAL B 241 " --> pdb=" O THR B 209 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N ALA B 211 " --> pdb=" O VAL B 241 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER B 212 " --> pdb=" O PHE B 269 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N THR B 290 " --> pdb=" O ALA B 266 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N LEU B 268 " --> pdb=" O THR B 290 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N VAL B 292 " --> pdb=" O LEU B 268 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 315 through 319 removed outlier: 3.806A pdb=" N GLY B 472 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N THR B 457 " --> pdb=" O LYS B 470 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LYS B 470 " --> pdb=" O THR B 457 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU B 459 " --> pdb=" O TYR B 468 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N TYR B 468 " --> pdb=" O LEU B 459 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 508 through 511 Processing sheet with id= E, first strand: chain 'B' and resid 529 through 531 Processing sheet with id= F, first strand: chain 'B' and resid 544 through 546 Processing sheet with id= G, first strand: chain 'B' and resid 705 through 708 removed outlier: 3.750A pdb=" N THR B 718 " --> pdb=" O GLU B 708 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'A' and resid 26 through 28 removed outlier: 6.628A pdb=" N LEU A 32 " --> pdb=" O GLY A 85 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N HIS A 87 " --> pdb=" O LEU A 32 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N LEU A 34 " --> pdb=" O HIS A 87 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N LEU A 89 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N GLY A 36 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N GLY A 35 " --> pdb=" O THR A 137 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N VAL A 139 " --> pdb=" O GLY A 35 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N LEU A 37 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N GLY A 141 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N GLY A 141 " --> pdb=" O PRO A 161 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N ILE A 163 " --> pdb=" O GLY A 141 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 238 through 241 removed outlier: 6.999A pdb=" N THR A 209 " --> pdb=" O GLU A 239 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N VAL A 241 " --> pdb=" O THR A 209 " (cutoff:3.500A) removed outlier: 7.483A pdb=" N ALA A 211 " --> pdb=" O VAL A 241 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N THR A 290 " --> pdb=" O ALA A 266 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N LEU A 268 " --> pdb=" O THR A 290 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N VAL A 292 " --> pdb=" O LEU A 268 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'A' and resid 315 through 319 Processing sheet with id= K, first strand: chain 'A' and resid 508 through 512 removed outlier: 3.611A pdb=" N SER A 511 " --> pdb=" O LEU A 521 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU A 521 " --> pdb=" O SER A 511 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'A' and resid 544 through 546 Processing sheet with id= M, first strand: chain 'A' and resid 705 through 707 502 hydrogen bonds defined for protein. 1317 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.65 Time building geometry restraints manager: 4.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1811 1.31 - 1.44: 3117 1.44 - 1.57: 6186 1.57 - 1.70: 0 1.70 - 1.83: 84 Bond restraints: 11198 Sorted by residual: bond pdb=" C1 ZQY A 903 " pdb=" C2 ZQY A 903 " ideal model delta sigma weight residual 1.390 1.528 -0.138 2.00e-02 2.50e+03 4.75e+01 bond pdb=" C5 ZQY A 903 " pdb=" C6 ZQY A 903 " ideal model delta sigma weight residual 1.392 1.519 -0.127 2.00e-02 2.50e+03 4.06e+01 bond pdb=" C3 ZQY A 903 " pdb=" C4 ZQY A 903 " ideal model delta sigma weight residual 1.394 1.520 -0.126 2.00e-02 2.50e+03 3.94e+01 bond pdb=" C9 ZQY A 903 " pdb=" N1 ZQY A 903 " ideal model delta sigma weight residual 1.337 1.446 -0.109 2.00e-02 2.50e+03 2.97e+01 bond pdb=" N LYS A 748 " pdb=" CA LYS A 748 " ideal model delta sigma weight residual 1.456 1.522 -0.066 1.33e-02 5.65e+03 2.50e+01 ... (remaining 11193 not shown) Histogram of bond angle deviations from ideal: 89.45 - 98.44: 1 98.44 - 107.42: 487 107.42 - 116.41: 6781 116.41 - 125.39: 7831 125.39 - 134.38: 220 Bond angle restraints: 15320 Sorted by residual: angle pdb=" N ARG A 750 " pdb=" CA ARG A 750 " pdb=" C ARG A 750 " ideal model delta sigma weight residual 112.38 104.26 8.12 1.22e+00 6.72e-01 4.43e+01 angle pdb=" N CYS B 752 " pdb=" CA CYS B 752 " pdb=" C CYS B 752 " ideal model delta sigma weight residual 109.48 118.32 -8.84 1.44e+00 4.82e-01 3.77e+01 angle pdb=" C TRP A 773 " pdb=" N LEU A 774 " pdb=" CA LEU A 774 " ideal model delta sigma weight residual 120.60 111.22 9.38 1.60e+00 3.91e-01 3.43e+01 angle pdb=" N LYS A 751 " pdb=" CA LYS A 751 " pdb=" C LYS A 751 " ideal model delta sigma weight residual 110.53 118.02 -7.49 1.29e+00 6.01e-01 3.37e+01 angle pdb=" N LYS A 760 " pdb=" CA LYS A 760 " pdb=" C LYS A 760 " ideal model delta sigma weight residual 112.54 105.55 6.99 1.22e+00 6.72e-01 3.28e+01 ... (remaining 15315 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.10: 5970 17.10 - 34.21: 454 34.21 - 51.31: 121 51.31 - 68.41: 27 68.41 - 85.51: 11 Dihedral angle restraints: 6583 sinusoidal: 2170 harmonic: 4413 Sorted by residual: dihedral pdb=" CB CYS A 540 " pdb=" SG CYS A 540 " pdb=" SG CYS A 553 " pdb=" CB CYS A 553 " ideal model delta sinusoidal sigma weight residual 93.00 178.51 -85.51 1 1.00e+01 1.00e-02 8.85e+01 dihedral pdb=" CB CYS A 234 " pdb=" SG CYS A 234 " pdb=" SG CYS A 518 " pdb=" CB CYS A 518 " ideal model delta sinusoidal sigma weight residual -86.00 -147.09 61.09 1 1.00e+01 1.00e-02 4.96e+01 dihedral pdb=" CA ILE B 140 " pdb=" C ILE B 140 " pdb=" N GLY B 141 " pdb=" CA GLY B 141 " ideal model delta harmonic sigma weight residual 180.00 -154.25 -25.75 0 5.00e+00 4.00e-02 2.65e+01 ... (remaining 6580 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.066: 1431 0.066 - 0.133: 267 0.133 - 0.199: 36 0.199 - 0.265: 7 0.265 - 0.332: 3 Chirality restraints: 1744 Sorted by residual: chirality pdb=" CA ALA A 775 " pdb=" N ALA A 775 " pdb=" C ALA A 775 " pdb=" CB ALA A 775 " both_signs ideal model delta sigma weight residual False 2.48 2.15 0.33 2.00e-01 2.50e+01 2.75e+00 chirality pdb=" CA LYS A 748 " pdb=" N LYS A 748 " pdb=" C LYS A 748 " pdb=" CB LYS A 748 " both_signs ideal model delta sigma weight residual False 2.51 2.83 -0.32 2.00e-01 2.50e+01 2.56e+00 chirality pdb=" CA LYS B 420 " pdb=" N LYS B 420 " pdb=" C LYS B 420 " pdb=" CB LYS B 420 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 1741 not shown) Planarity restraints: 2008 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A 260 " 0.081 5.00e-02 4.00e+02 1.25e-01 2.50e+01 pdb=" N PRO A 261 " -0.216 5.00e-02 4.00e+02 pdb=" CA PRO A 261 " 0.069 5.00e-02 4.00e+02 pdb=" CD PRO A 261 " 0.067 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE A 772 " 0.024 2.00e-02 2.50e+03 4.91e-02 2.41e+01 pdb=" C ILE A 772 " -0.085 2.00e-02 2.50e+03 pdb=" O ILE A 772 " 0.032 2.00e-02 2.50e+03 pdb=" N TRP A 773 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO A 676 " -0.024 2.00e-02 2.50e+03 4.83e-02 2.33e+01 pdb=" C PRO A 676 " 0.084 2.00e-02 2.50e+03 pdb=" O PRO A 676 " -0.031 2.00e-02 2.50e+03 pdb=" N ALA A 677 " -0.028 2.00e-02 2.50e+03 ... (remaining 2005 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 2077 2.77 - 3.30: 10167 3.30 - 3.83: 17010 3.83 - 4.37: 18695 4.37 - 4.90: 33372 Nonbonded interactions: 81321 Sorted by model distance: nonbonded pdb=" O ASP A 421 " pdb=" ND2 ASN A 425 " model vdw 2.236 2.520 nonbonded pdb=" O VAL B 207 " pdb=" N ALA B 236 " model vdw 2.237 2.520 nonbonded pdb=" OD1 ASN B 203 " pdb=" N2 NAG B 902 " model vdw 2.251 2.520 nonbonded pdb=" O GLU B 29 " pdb=" NH1 ARG B 83 " model vdw 2.276 2.520 nonbonded pdb=" NH2 ARG A 467 " pdb=" OE1 GLN A 469 " model vdw 2.285 2.520 ... (remaining 81316 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 23 through 28 or (resid 29 and (name N or name CA or name \ C or name O or name CB )) or resid 30 through 204 or (resid 205 and (name N or n \ ame CA or name C or name O or name CB )) or resid 206 through 242 or (resid 243 \ through 244 and (name N or name CA or name C or name O or name CB )) or resid 24 \ 5 through 258 or (resid 259 and (name N or name CA or name C or name O or name C \ B or name CG )) or (resid 260 and (name N or name CA or name C or name O or name \ CB )) or resid 261 through 263 or (resid 264 and (name N or name CA or name C o \ r name O or name CB )) or resid 265 through 358 or resid 361 through 404 or (res \ id 405 and (name N or name CA or name C or name O or name CB )) or resid 406 thr \ ough 407 or (resid 408 through 409 and (name N or name CA or name C or name O or \ name CB )) or resid 410 or (resid 411 and (name N or name CA or name C or name \ O or name CB )) or resid 412 through 419 or (resid 420 and (name N or name CA or \ name C or name O or name CB )) or resid 421 through 462 or resid 465 through 47 \ 5 or (resid 476 and (name N or name CA or name C or name O or name CB )) or resi \ d 477 through 498 or (resid 499 and (name N or name CA or name C or name O or na \ me CB )) or resid 500 or (resid 501 through 502 and (name N or name CA or name C \ or name O or name CB )) or resid 503 through 504 or (resid 505 through 506 and \ (name N or name CA or name C or name O or name CB )) or resid 507 through 512 or \ (resid 513 and (name N or name CA or name C or name O or name CB )) or resid 51 \ 4 through 557 or (resid 558 through 559 and (name N or name CA or name C or name \ O or name CB )) or resid 560 through 589 or (resid 590 through 591 and (name N \ or name CA or name C or name O or name CB )) or resid 592 through 594 or (resid \ 595 and (name N or name CA or name C or name O or name CB )) or resid 596 throug \ h 600 or (resid 601 and (name N or name CA or name C or name O or name CB )) or \ (resid 602 through 605 and (name N or name CA or name C or name O or name CB )) \ or resid 606 through 607 or (resid 608 through 610 and (name N or name CA or nam \ e C or name O or name CB )) or resid 611 through 618 or (resid 619 and (name N o \ r name CA or name C or name O or name CB )) or resid 620 through 621 or (resid 6 \ 22 and (name N or name CA or name C or name O or name CB )) or resid 623 or (res \ id 624 through 626 and (name N or name CA or name C or name O or name CB )) or r \ esid 627 through 631 or (resid 632 through 637 and (name N or name CA or name C \ or name O or name CB )) or resid 638 through 650 or (resid 651 and (name N or na \ me CA or name C or name O or name CB )) or resid 652 through 659 or (resid 673 t \ hrough 675 and (name N or name CA or name C or name O or name CB )) or resid 676 \ through 677 or (resid 678 through 679 and (name N or name CA or name C or name \ O or name CB )) or resid 680 through 681 or (resid 682 through 688 and (name N o \ r name CA or name C or name O or name CB )) or (resid 689 through 696 and (name \ N or name CA or name C or name O or name CB )) or resid 697 through 698 or (resi \ d 699 through 702 and (name N or name CA or name C or name O or name CB )) or re \ sid 703 through 704 or (resid 705 and (name N or name CA or name C or name O or \ name CB )) or (resid 706 through 710 and (name N or name CA or name C or name O \ or name CB )) or resid 711 through 712 or (resid 713 through 723 and (name N or \ name CA or name C or name O or name CB )) or resid 724 through 730 or (resid 731 \ through 734 and (name N or name CA or name C or name O or name CB )) or resid 7 \ 35 through 738 or (resid 739 through 741 and (name N or name CA or name C or nam \ e O or name CB )) or resid 742 through 743 or (resid 744 through 746 and (name N \ or name CA or name C or name O or name CB )) or resid 747 through 759 or (resid \ 760 through 762 and (name N or name CA or name C or name O or name CB )) or res \ id 763 or (resid 764 through 768 and (name N or name CA or name C or name O or n \ ame CB )) or resid 769 or (resid 770 through 771 and (name N or name CA or name \ C or name O or name CB )) or resid 772 through 773 or (resid 774 through 775 and \ (name N or name CA or name C or name O or name CB )) or resid 776 or (resid 777 \ and (name N or name CA or name C or name O or name CB )) or resid 778 through 7 \ 79 or (resid 780 through 781 and (name N or name CA or name C or name O or name \ CB )) or resid 782 through 788 or (resid 789 and (name N or name CA or name C or \ name O or name CB )) or resid 790 through 799 or (resid 800 through 801 and (na \ me N or name CA or name C or name O or name CB )) or resid 802 through 807 or (r \ esid 808 through 811 and (name N or name CA or name C or name O or name CB )) or \ resid 812 or (resid 813 through 820 and (name N or name CA or name C or name O \ or name CB )) or resid 821 through 822)) selection = (chain 'B' and (resid 23 through 221 or (resid 222 through 223 and (name N or na \ me CA or name C or name O or name CB )) or resid 224 or (resid 225 and (name N o \ r name CA or name C or name O or name CB )) or resid 226 through 239 or (resid 2 \ 40 and (name N or name CA or name C or name O or name CB )) or resid 241 through \ 353 or (resid 354 and (name N or name CA or name C or name O or name CB )) or r \ esid 355 through 435 or (resid 436 and (name N or name CA or name C or name O or \ name CB )) or resid 437 through 444 or (resid 445 and (name N or name CA or nam \ e C or name O or name CB )) or resid 446 through 447 or (resid 448 and (name N o \ r name CA or name C or name O or name CB )) or resid 449 through 510 or (resid 5 \ 11 and (name N or name CA or name C or name O or name CB )) or resid 512 through \ 522 or (resid 523 and (name N or name CA or name C or name O or name CB )) or r \ esid 524 through 525 or (resid 526 and (name N or name CA or name C or name O or \ name CB )) or resid 527 through 530 or (resid 531 and (name N or name CA or nam \ e C or name O or name CB )) or resid 532 through 564 or (resid 565 through 566 a \ nd (name N or name CA or name C or name O or name CB )) or resid 567 through 568 \ or (resid 569 and (name N or name CA or name C or name O or name CB )) or resid \ 570 through 571 or (resid 572 through 575 and (name N or name CA or name C or n \ ame O or name CB )) or resid 576 or (resid 577 and (name N or name CA or name C \ or name O or name CB )) or (resid 578 through 583 and (name N or name CA or name \ C or name O or name CB )) or resid 584 or (resid 585 through 586 and (name N or \ name CA or name C or name O or name CB )) or resid 587 through 590 or (resid 59 \ 1 and (name N or name CA or name C or name O or name CB )) or resid 592 or (resi \ d 593 through 595 and (name N or name CA or name C or name O or name CB )) or re \ sid 596 through 608 or (resid 609 through 610 and (name N or name CA or name C o \ r name O or name CB )) or resid 611 through 613 or (resid 614 through 615 and (n \ ame N or name CA or name C or name O or name CB )) or resid 616 through 617 or ( \ resid 618 through 619 and (name N or name CA or name C or name O or name CB )) o \ r resid 620 or (resid 621 through 622 and (name N or name CA or name C or name O \ or name CB )) or resid 623 through 628 or (resid 629 through 630 and (name N or \ name CA or name C or name O or name CB )) or resid 631 through 632 or (resid 63 \ 3 through 637 and (name N or name CA or name C or name O or name CB )) or resid \ 638 or (resid 639 and (name N or name CA or name C or name O or name CB )) or re \ sid 640 through 649 or (resid 650 through 651 and (name N or name CA or name C o \ r name O or name CB )) or resid 652 through 683 or (resid 684 through 688 and (n \ ame N or name CA or name C or name O or name CB )) or resid 689 or (resid 690 th \ rough 696 and (name N or name CA or name C or name O or name CB )) or resid 697 \ through 700 or (resid 701 through 702 and (name N or name CA or name C or name O \ or name CB )) or resid 703 through 726 or (resid 727 and (name N or name CA or \ name C or name O or name CB )) or resid 728 through 733 or (resid 734 and (name \ N or name CA or name C or name O or name CB )) or resid 735 or (resid 736 throug \ h 741 and (name N or name CA or name C or name O or name CB )) or resid 742 thro \ ugh 748 or (resid 749 through 752 and (name N or name CA or name C or name O or \ name CB )) or resid 753 through 760 or (resid 761 through 762 and (name N or nam \ e CA or name C or name O or name CB )) or resid 763 through 782 or (resid 783 th \ rough 785 and (name N or name CA or name C or name O or name CB )) or resid 786 \ through 790 or (resid 791 through 796 and (name N or name CA or name C or name O \ or name CB )) or resid 797 or (resid 798 through 801 and (name N or name CA or \ name C or name O or name CB )) or (resid 802 through 804 and (name N or name CA \ or name C or name O or name CB )) or resid 805 or (resid 806 and (name N or name \ CA or name C or name O or name CB )) or (resid 807 through 811 and (name N or n \ ame CA or name C or name O or name CB )) or resid 812 through 814 or (resid 815 \ through 820 and (name N or name CA or name C or name O or name CB )) or resid 82 \ 1 through 822)) } 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: 4.410 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: 18.390 Check model and map are aligned: 0.150 Set scattering table: 0.110 Process input model: 33.470 Find NCS groups from input model: 0.750 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 60.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7154 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 : 0.006 0.138 11198 Z= 0.388 Angle : 0.932 9.375 15320 Z= 0.566 Chirality : 0.054 0.332 1744 Planarity : 0.009 0.125 2006 Dihedral : 14.012 85.411 3694 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 7.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.05 % Favored : 95.95 % Rotamer: Outliers : 1.25 % Allowed : 9.38 % Favored : 89.38 % Cbeta Deviations : 0.07 % 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: -0.18 (0.21), residues: 1506 helix: 1.04 (0.20), residues: 694 sheet: -0.05 (0.39), residues: 172 loop : -1.45 (0.22), residues: 640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 520 HIS 0.009 0.001 HIS B 56 PHE 0.029 0.002 PHE B 810 TYR 0.018 0.002 TYR B 216 ARG 0.004 0.001 ARG B 433 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 190 time to evaluate : 1.343 Fit side-chains revert: symmetry clash REVERT: A 171 LYS cc_start: 0.8204 (mtpt) cc_final: 0.7884 (mtmt) REVERT: A 728 MET cc_start: 0.4844 (mmp) cc_final: 0.4588 (mmp) REVERT: A 780 PHE cc_start: 0.7328 (OUTLIER) cc_final: 0.6597 (t80) outliers start: 12 outliers final: 5 residues processed: 199 average time/residue: 0.3036 time to fit residues: 80.6411 Evaluate side-chains 183 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 177 time to evaluate : 1.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 485 ILE Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 732 LEU Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Chi-restraints excluded: chain A residue 780 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 128 optimal weight: 5.9990 chunk 115 optimal weight: 0.0970 chunk 63 optimal weight: 4.9990 chunk 39 optimal weight: 0.6980 chunk 77 optimal weight: 0.7980 chunk 61 optimal weight: 0.0980 chunk 119 optimal weight: 0.9990 chunk 46 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 88 optimal weight: 1.9990 chunk 138 optimal weight: 1.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 351 GLN A 390 HIS A 438 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7207 moved from start: 0.1252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 11198 Z= 0.266 Angle : 0.568 8.521 15320 Z= 0.303 Chirality : 0.043 0.182 1744 Planarity : 0.006 0.074 2006 Dihedral : 6.948 80.318 1701 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.98 % Allowed : 10.42 % Favored : 87.60 % 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: 0.23 (0.21), residues: 1506 helix: 1.42 (0.20), residues: 684 sheet: 0.07 (0.39), residues: 167 loop : -1.20 (0.22), residues: 655 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 349 HIS 0.005 0.001 HIS B 396 PHE 0.031 0.002 PHE B 67 TYR 0.017 0.002 TYR B 216 ARG 0.007 0.001 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 191 time to evaluate : 1.251 Fit side-chains revert: symmetry clash outliers start: 19 outliers final: 11 residues processed: 201 average time/residue: 0.2891 time to fit residues: 77.8556 Evaluate side-chains 185 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 174 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 616 CYS Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 719 LEU Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 76 optimal weight: 1.9990 chunk 42 optimal weight: 1.9990 chunk 114 optimal weight: 0.9990 chunk 93 optimal weight: 0.8980 chunk 38 optimal weight: 0.0000 chunk 138 optimal weight: 3.9990 chunk 149 optimal weight: 0.5980 chunk 123 optimal weight: 8.9990 chunk 137 optimal weight: 5.9990 chunk 47 optimal weight: 0.6980 chunk 110 optimal weight: 0.8980 overall best weight: 0.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN B 439 ASN A 438 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7256 moved from start: 0.1967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 11198 Z= 0.284 Angle : 0.552 7.599 15320 Z= 0.294 Chirality : 0.043 0.162 1744 Planarity : 0.005 0.061 2006 Dihedral : 6.301 76.286 1695 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.71 % Allowed : 12.29 % Favored : 85.00 % 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: 0.18 (0.21), residues: 1506 helix: 1.40 (0.20), residues: 684 sheet: -0.01 (0.38), residues: 173 loop : -1.25 (0.22), residues: 649 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 349 HIS 0.006 0.001 HIS B 97 PHE 0.031 0.002 PHE B 67 TYR 0.017 0.002 TYR B 216 ARG 0.007 0.001 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 184 time to evaluate : 1.370 Fit side-chains REVERT: B 396 HIS cc_start: 0.7394 (t70) cc_final: 0.7179 (t-170) REVERT: A 760 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.7011 (pptt) outliers start: 26 outliers final: 19 residues processed: 201 average time/residue: 0.2856 time to fit residues: 76.1941 Evaluate side-chains 193 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 173 time to evaluate : 1.113 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 439 ASN Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain A residue 74 ARG Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 616 CYS Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 136 optimal weight: 0.7980 chunk 103 optimal weight: 0.9990 chunk 71 optimal weight: 0.9980 chunk 15 optimal weight: 0.9990 chunk 65 optimal weight: 8.9990 chunk 92 optimal weight: 2.9990 chunk 138 optimal weight: 0.7980 chunk 146 optimal weight: 0.3980 chunk 72 optimal weight: 0.5980 chunk 131 optimal weight: 2.9990 chunk 39 optimal weight: 0.8980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN B 332 GLN ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 232 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7276 moved from start: 0.2325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 11198 Z= 0.314 Angle : 0.552 7.179 15320 Z= 0.293 Chirality : 0.043 0.216 1744 Planarity : 0.005 0.055 2006 Dihedral : 6.292 76.941 1695 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 5.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 3.12 % Allowed : 13.75 % Favored : 83.12 % 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: 0.14 (0.21), residues: 1506 helix: 1.30 (0.20), residues: 684 sheet: 0.05 (0.38), residues: 181 loop : -1.23 (0.22), residues: 641 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 291 HIS 0.005 0.001 HIS B 97 PHE 0.033 0.002 PHE B 67 TYR 0.017 0.002 TYR B 216 ARG 0.005 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 183 time to evaluate : 1.280 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8505 (t) cc_final: 0.8213 (m) REVERT: B 396 HIS cc_start: 0.7337 (t70) cc_final: 0.7115 (t-170) outliers start: 30 outliers final: 24 residues processed: 205 average time/residue: 0.2934 time to fit residues: 80.6180 Evaluate side-chains 201 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 177 time to evaluate : 1.212 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 122 optimal weight: 9.9990 chunk 83 optimal weight: 0.9990 chunk 2 optimal weight: 0.9980 chunk 109 optimal weight: 0.2980 chunk 60 optimal weight: 0.9990 chunk 125 optimal weight: 1.9990 chunk 101 optimal weight: 0.1980 chunk 0 optimal weight: 1.9990 chunk 75 optimal weight: 0.6980 chunk 131 optimal weight: 3.9990 chunk 37 optimal weight: 0.3980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7265 moved from start: 0.2585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 11198 Z= 0.243 Angle : 0.513 7.011 15320 Z= 0.271 Chirality : 0.041 0.151 1744 Planarity : 0.005 0.053 2006 Dihedral : 6.122 77.295 1695 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 4.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 3.23 % Allowed : 15.10 % Favored : 81.67 % 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: 0.18 (0.21), residues: 1506 helix: 1.32 (0.20), residues: 685 sheet: 0.03 (0.38), residues: 177 loop : -1.18 (0.22), residues: 644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 291 HIS 0.004 0.001 HIS B 97 PHE 0.026 0.002 PHE B 67 TYR 0.013 0.001 TYR B 216 ARG 0.011 0.000 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 180 time to evaluate : 1.206 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8537 (t) cc_final: 0.8234 (m) REVERT: A 140 ILE cc_start: 0.7866 (mt) cc_final: 0.7597 (mt) REVERT: A 760 LYS cc_start: 0.7493 (OUTLIER) cc_final: 0.7188 (pptt) outliers start: 31 outliers final: 27 residues processed: 203 average time/residue: 0.3244 time to fit residues: 87.8690 Evaluate side-chains 205 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 177 time to evaluate : 1.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 95 ASP Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 523 ILE Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 49 optimal weight: 2.9990 chunk 132 optimal weight: 1.9990 chunk 29 optimal weight: 0.7980 chunk 86 optimal weight: 0.1980 chunk 36 optimal weight: 1.9990 chunk 147 optimal weight: 0.7980 chunk 122 optimal weight: 9.9990 chunk 68 optimal weight: 0.8980 chunk 12 optimal weight: 0.0370 chunk 48 optimal weight: 3.9990 chunk 77 optimal weight: 0.8980 overall best weight: 0.5458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 790 GLN ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7275 moved from start: 0.2811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 11198 Z= 0.258 Angle : 0.522 7.248 15320 Z= 0.275 Chirality : 0.041 0.159 1744 Planarity : 0.005 0.051 2006 Dihedral : 6.037 77.235 1695 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 4.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 3.54 % Allowed : 15.52 % Favored : 80.94 % 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: 0.18 (0.21), residues: 1506 helix: 1.34 (0.21), residues: 678 sheet: 0.04 (0.38), residues: 177 loop : -1.18 (0.22), residues: 651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 291 HIS 0.004 0.001 HIS B 97 PHE 0.029 0.002 PHE B 67 TYR 0.014 0.001 TYR B 216 ARG 0.006 0.000 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 181 time to evaluate : 1.480 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8545 (t) cc_final: 0.8232 (m) REVERT: A 140 ILE cc_start: 0.7851 (mt) cc_final: 0.7595 (mt) REVERT: A 323 PRO cc_start: 0.8998 (Cg_endo) cc_final: 0.8757 (Cg_exo) REVERT: A 697 TRP cc_start: 0.6700 (OUTLIER) cc_final: 0.6058 (t-100) outliers start: 34 outliers final: 29 residues processed: 205 average time/residue: 0.3000 time to fit residues: 81.5576 Evaluate side-chains 208 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 178 time to evaluate : 1.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 109 SER Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain B residue 806 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 146 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 141 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 chunk 83 optimal weight: 0.3980 chunk 107 optimal weight: 1.9990 chunk 123 optimal weight: 2.9990 chunk 82 optimal weight: 0.6980 chunk 146 optimal weight: 0.4980 chunk 91 optimal weight: 0.9990 chunk 89 optimal weight: 0.9990 chunk 67 optimal weight: 0.7980 chunk 90 optimal weight: 0.4980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 396 HIS B 790 GLN A 191 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7282 moved from start: 0.3004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 11198 Z= 0.270 Angle : 0.530 8.144 15320 Z= 0.278 Chirality : 0.042 0.156 1744 Planarity : 0.005 0.080 2006 Dihedral : 5.934 76.997 1695 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 3.96 % Allowed : 15.31 % Favored : 80.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.21), residues: 1506 helix: 1.35 (0.21), residues: 675 sheet: 0.05 (0.38), residues: 177 loop : -1.21 (0.22), residues: 654 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 349 HIS 0.004 0.001 HIS B 97 PHE 0.028 0.002 PHE B 67 TYR 0.014 0.001 TYR B 216 ARG 0.013 0.001 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 178 time to evaluate : 1.414 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8527 (t) cc_final: 0.8237 (m) REVERT: A 140 ILE cc_start: 0.7862 (mt) cc_final: 0.7613 (mt) REVERT: A 323 PRO cc_start: 0.8982 (Cg_endo) cc_final: 0.8777 (Cg_exo) REVERT: A 697 TRP cc_start: 0.6704 (OUTLIER) cc_final: 0.6142 (t-100) outliers start: 38 outliers final: 32 residues processed: 203 average time/residue: 0.3061 time to fit residues: 83.4294 Evaluate side-chains 211 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 178 time to evaluate : 1.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 ASP Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 806 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 146 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 58 optimal weight: 1.9990 chunk 87 optimal weight: 0.8980 chunk 44 optimal weight: 1.9990 chunk 28 optimal weight: 0.9980 chunk 93 optimal weight: 0.0670 chunk 99 optimal weight: 0.5980 chunk 72 optimal weight: 0.9990 chunk 13 optimal weight: 0.9980 chunk 115 optimal weight: 0.0870 chunk 133 optimal weight: 0.9990 chunk 140 optimal weight: 0.0970 overall best weight: 0.3494 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 396 HIS ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7255 moved from start: 0.3065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 11198 Z= 0.190 Angle : 0.498 7.710 15320 Z= 0.260 Chirality : 0.040 0.162 1744 Planarity : 0.005 0.077 2006 Dihedral : 5.694 74.739 1695 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 3.54 % Allowed : 16.35 % Favored : 80.10 % 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: 0.28 (0.22), residues: 1506 helix: 1.42 (0.21), residues: 679 sheet: 0.06 (0.39), residues: 177 loop : -1.11 (0.23), residues: 650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 349 HIS 0.003 0.001 HIS A 390 PHE 0.021 0.001 PHE B 67 TYR 0.011 0.001 TYR B 165 ARG 0.012 0.000 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 178 time to evaluate : 1.255 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8519 (t) cc_final: 0.8229 (m) REVERT: A 140 ILE cc_start: 0.7763 (mt) cc_final: 0.7480 (mt) REVERT: A 295 ASP cc_start: 0.7292 (t0) cc_final: 0.7022 (t0) REVERT: A 466 TYR cc_start: 0.7832 (m-80) cc_final: 0.7521 (m-80) REVERT: A 697 TRP cc_start: 0.6681 (OUTLIER) cc_final: 0.6145 (t-100) outliers start: 34 outliers final: 31 residues processed: 200 average time/residue: 0.2942 time to fit residues: 77.9807 Evaluate side-chains 205 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 173 time to evaluate : 1.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 95 ASP Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 553 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain B residue 806 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 146 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 762 ILE Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 128 optimal weight: 5.9990 chunk 136 optimal weight: 0.9980 chunk 140 optimal weight: 0.0770 chunk 82 optimal weight: 0.9980 chunk 59 optimal weight: 0.9980 chunk 107 optimal weight: 1.9990 chunk 41 optimal weight: 0.9990 chunk 123 optimal weight: 0.9990 chunk 129 optimal weight: 0.7980 chunk 89 optimal weight: 0.9990 chunk 144 optimal weight: 2.9990 overall best weight: 0.7738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 396 HIS ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7306 moved from start: 0.3234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 11198 Z= 0.343 Angle : 0.562 8.198 15320 Z= 0.297 Chirality : 0.043 0.158 1744 Planarity : 0.006 0.095 2006 Dihedral : 5.923 75.420 1695 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 3.96 % Allowed : 15.94 % Favored : 80.10 % 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: 0.15 (0.22), residues: 1506 helix: 1.35 (0.21), residues: 669 sheet: 0.02 (0.38), residues: 177 loop : -1.20 (0.22), residues: 660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 349 HIS 0.005 0.001 HIS B 97 PHE 0.033 0.002 PHE B 67 TYR 0.017 0.002 TYR B 216 ARG 0.013 0.001 ARG A 713 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 180 time to evaluate : 1.303 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8525 (t) cc_final: 0.8241 (m) REVERT: B 351 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7837 (tt0) REVERT: A 140 ILE cc_start: 0.7904 (mt) cc_final: 0.7652 (mt) REVERT: A 321 SER cc_start: 0.8127 (p) cc_final: 0.7831 (m) REVERT: A 399 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7741 (mp) REVERT: A 466 TYR cc_start: 0.7928 (m-80) cc_final: 0.7615 (m-80) outliers start: 38 outliers final: 33 residues processed: 205 average time/residue: 0.2879 time to fit residues: 79.0756 Evaluate side-chains 215 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 180 time to evaluate : 1.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 ASP Chi-restraints excluded: chain B residue 188 ASP Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 427 LYS Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain B residue 806 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 146 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 399 LEU Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 762 ILE Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 88 optimal weight: 0.9990 chunk 68 optimal weight: 1.9990 chunk 100 optimal weight: 0.8980 chunk 151 optimal weight: 0.7980 chunk 139 optimal weight: 0.7980 chunk 120 optimal weight: 1.9990 chunk 12 optimal weight: 0.2980 chunk 93 optimal weight: 0.9990 chunk 73 optimal weight: 0.9980 chunk 95 optimal weight: 0.7980 chunk 128 optimal weight: 2.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 191 GLN B 396 HIS ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7304 moved from start: 0.3349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 11198 Z= 0.322 Angle : 0.556 7.931 15320 Z= 0.293 Chirality : 0.043 0.159 1744 Planarity : 0.006 0.093 2006 Dihedral : 5.939 75.524 1695 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 5.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 3.75 % Allowed : 16.56 % Favored : 79.69 % 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: 0.09 (0.22), residues: 1506 helix: 1.27 (0.21), residues: 671 sheet: -0.05 (0.38), residues: 177 loop : -1.19 (0.23), residues: 658 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 349 HIS 0.004 0.001 HIS B 97 PHE 0.030 0.002 PHE B 67 TYR 0.015 0.002 TYR B 466 ARG 0.014 0.001 ARG A 713 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3012 Ramachandran restraints generated. 1506 Oldfield, 0 Emsley, 1506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 178 time to evaluate : 1.163 Fit side-chains revert: symmetry clash REVERT: B 25 VAL cc_start: 0.8522 (t) cc_final: 0.8242 (m) REVERT: B 351 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7844 (tt0) REVERT: A 140 ILE cc_start: 0.7893 (mt) cc_final: 0.7634 (mt) REVERT: A 321 SER cc_start: 0.8114 (p) cc_final: 0.7833 (m) REVERT: A 466 TYR cc_start: 0.7869 (m-80) cc_final: 0.7555 (m-80) outliers start: 36 outliers final: 32 residues processed: 202 average time/residue: 0.2782 time to fit residues: 75.5579 Evaluate side-chains 208 residues out of total 1263 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 175 time to evaluate : 1.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 ASP Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 240 LYS Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 273 GLU Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 351 GLN Chi-restraints excluded: chain B residue 400 CYS Chi-restraints excluded: chain B residue 414 ASN Chi-restraints excluded: chain B residue 427 LYS Chi-restraints excluded: chain B residue 537 CYS Chi-restraints excluded: chain B residue 610 LEU Chi-restraints excluded: chain B residue 616 CYS Chi-restraints excluded: chain B residue 623 PHE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain B residue 806 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 95 ASP Chi-restraints excluded: chain A residue 146 ASP Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 273 GLU Chi-restraints excluded: chain A residue 390 HIS Chi-restraints excluded: chain A residue 408 ASP Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain A residue 473 TYR Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 480 LEU Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 697 TRP Chi-restraints excluded: chain A residue 760 LYS Chi-restraints excluded: chain A residue 762 ILE Chi-restraints excluded: chain A residue 776 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 36 optimal weight: 0.9980 chunk 111 optimal weight: 0.2980 chunk 17 optimal weight: 0.5980 chunk 33 optimal weight: 0.5980 chunk 120 optimal weight: 0.9980 chunk 50 optimal weight: 0.4980 chunk 124 optimal weight: 0.8980 chunk 15 optimal weight: 0.9980 chunk 22 optimal weight: 0.6980 chunk 106 optimal weight: 0.8980 chunk 6 optimal weight: 0.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 191 GLN B 396 HIS ** B 790 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.142639 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.116333 restraints weight = 17540.037| |-----------------------------------------------------------------------------| r_work (start): 0.3513 rms_B_bonded: 2.32 r_work: 0.3414 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.3276 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.3415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 11198 Z= 0.259 Angle : 0.546 8.603 15320 Z= 0.285 Chirality : 0.042 0.248 1744 Planarity : 0.006 0.089 2006 Dihedral : 5.859 75.249 1695 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 3.65 % Allowed : 16.77 % Favored : 79.58 % 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: 0.14 (0.22), residues: 1506 helix: 1.29 (0.20), residues: 673 sheet: -0.03 (0.38), residues: 177 loop : -1.13 (0.23), residues: 656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 349 HIS 0.004 0.001 HIS B 97 PHE 0.026 0.001 PHE B 67 TYR 0.013 0.001 TYR B 216 ARG 0.014 0.000 ARG A 713 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2898.76 seconds wall clock time: 52 minutes 41.94 seconds (3161.94 seconds total)