Starting phenix.real_space_refine on Sun Mar 10 19:25:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sp1_25364/03_2024/7sp1_25364.pdb" } resolution = 3.4 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 ------------------------------------------------------------------------------- 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= 1.000 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: 5 Type Number sf(0) Gaussians P 18 5.49 5 S 15 5.16 5 C 2595 2.51 5 N 750 2.21 5 O 965 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 4343 Number of models: 1 Model: "" Number of chains: 17 Chain: "A" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "P" Number of atoms: 199 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 199 Classifications: {'DNA': 1, 'RNA': 9} Modifications used: {'5*END': 1, 'rna3p_pur': 9} Link IDs: {'rna3p': 9} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {' A%5*END:plan2': 1, ' A%5*END:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "Q" Number of atoms: 199 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 199 Classifications: {'DNA': 1, 'RNA': 9} Modifications used: {'5*END': 1, 'rna3p_pur': 9} Link IDs: {'rna3p': 9} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {' A%5*END:plan2': 1, ' A%5*END:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "B" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "C" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "D" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "E" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "F" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "G" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "H" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "I" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "J" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "K" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "L" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "M" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "N" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "O" Number of atoms: 263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 263 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Time building chain proxies: 2.87, per 1000 atoms: 0.66 Number of scatterers: 4343 At special positions: 0 Unit cell: (81.62, 69.96, 58.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 15 16.00 P 18 15.00 O 965 8.00 N 750 7.00 C 2595 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: 2.00 Conformation dependent library (CDL) restraints added in 675.4 milliseconds 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1020 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 8 sheets defined 0.0% alpha, 41.7% beta 0 base pairs and 10 stacking pairs defined. Time for finding SS restraints: 1.52 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'I' and resid 392 through 393 removed outlier: 6.779A pdb=" N ILE A 392 " --> pdb=" O VAL D 393 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ILE D 392 " --> pdb=" O VAL H 393 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE H 392 " --> pdb=" O VAL K 393 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N ILE K 392 " --> pdb=" O VAL M 393 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ILE M 392 " --> pdb=" O VAL O 393 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'I' and resid 399 through 403 removed outlier: 5.910A pdb=" N SER E 400 " --> pdb=" O GLY I 401 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N THR I 403 " --> pdb=" O SER E 400 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ASP E 402 " --> pdb=" O THR I 403 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N SER A 400 " --> pdb=" O GLY E 401 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N THR E 403 " --> pdb=" O SER A 400 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N ASP A 402 " --> pdb=" O THR E 403 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'I' and resid 407 through 412 removed outlier: 6.157A pdb=" N HIS E 407 " --> pdb=" O LEU I 408 " (cutoff:3.500A) removed outlier: 7.557A pdb=" N ASN I 410 " --> pdb=" O HIS E 407 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N SER E 409 " --> pdb=" O ASN I 410 " (cutoff:3.500A) removed outlier: 7.884A pdb=" N SER I 412 " --> pdb=" O SER E 409 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL E 411 " --> pdb=" O SER I 412 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N HIS A 407 " --> pdb=" O LEU E 408 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ASN E 410 " --> pdb=" O HIS A 407 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N SER A 409 " --> pdb=" O ASN E 410 " (cutoff:3.500A) removed outlier: 7.926A pdb=" N SER E 412 " --> pdb=" O SER A 409 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N VAL A 411 " --> pdb=" O SER E 412 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'I' and resid 415 through 420 removed outlier: 6.215A pdb=" N GLY A 415 " --> pdb=" O SER D 416 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N ASP D 418 " --> pdb=" O GLY A 415 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ILE A 417 " --> pdb=" O ASP D 418 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N VAL D 420 " --> pdb=" O ILE A 417 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N MET A 419 " --> pdb=" O VAL D 420 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N GLY D 415 " --> pdb=" O SER H 416 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N ASP H 418 " --> pdb=" O GLY D 415 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N ILE D 417 " --> pdb=" O ASP H 418 " (cutoff:3.500A) removed outlier: 8.115A pdb=" N VAL H 420 " --> pdb=" O ILE D 417 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N MET D 419 " --> pdb=" O VAL H 420 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N GLY H 415 " --> pdb=" O SER K 416 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N ASP K 418 " --> pdb=" O GLY H 415 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ILE H 417 " --> pdb=" O ASP K 418 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N VAL K 420 " --> pdb=" O ILE H 417 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N MET H 419 " --> pdb=" O VAL K 420 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N GLY K 415 " --> pdb=" O SER M 416 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N ASP M 418 " --> pdb=" O GLY K 415 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ILE K 417 " --> pdb=" O ASP M 418 " (cutoff:3.500A) removed outlier: 8.122A pdb=" N VAL M 420 " --> pdb=" O ILE K 417 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N MET K 419 " --> pdb=" O VAL M 420 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N GLY M 415 " --> pdb=" O SER O 416 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N ASP O 418 " --> pdb=" O GLY M 415 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ILE M 417 " --> pdb=" O ASP O 418 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N VAL O 420 " --> pdb=" O ILE M 417 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N MET M 419 " --> pdb=" O VAL O 420 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'G' and resid 392 through 393 removed outlier: 6.805A pdb=" N ILE B 392 " --> pdb=" O VAL F 393 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE F 392 " --> pdb=" O VAL J 393 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ILE J 392 " --> pdb=" O VAL L 393 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ILE L 392 " --> pdb=" O VAL N 393 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'G' and resid 399 through 403 removed outlier: 5.913A pdb=" N SER C 400 " --> pdb=" O GLY G 401 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N THR G 403 " --> pdb=" O SER C 400 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ASP C 402 " --> pdb=" O THR G 403 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N SER B 400 " --> pdb=" O GLY C 401 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N THR C 403 " --> pdb=" O SER B 400 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ASP B 402 " --> pdb=" O THR C 403 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 407 through 412 removed outlier: 6.158A pdb=" N HIS C 407 " --> pdb=" O LEU G 408 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N ASN G 410 " --> pdb=" O HIS C 407 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N SER C 409 " --> pdb=" O ASN G 410 " (cutoff:3.500A) removed outlier: 7.887A pdb=" N SER G 412 " --> pdb=" O SER C 409 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N VAL C 411 " --> pdb=" O SER G 412 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N HIS B 407 " --> pdb=" O LEU C 408 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N ASN C 410 " --> pdb=" O HIS B 407 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N SER B 409 " --> pdb=" O ASN C 410 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N SER C 412 " --> pdb=" O SER B 409 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL B 411 " --> pdb=" O SER C 412 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'G' and resid 415 through 420 removed outlier: 6.226A pdb=" N GLY B 415 " --> pdb=" O SER F 416 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N ASP F 418 " --> pdb=" O GLY B 415 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ILE B 417 " --> pdb=" O ASP F 418 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N VAL F 420 " --> pdb=" O ILE B 417 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N MET B 419 " --> pdb=" O VAL F 420 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N GLY F 415 " --> pdb=" O SER J 416 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N ASP J 418 " --> pdb=" O GLY F 415 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ILE F 417 " --> pdb=" O ASP J 418 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N VAL J 420 " --> pdb=" O ILE F 417 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N MET F 419 " --> pdb=" O VAL J 420 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N GLY J 415 " --> pdb=" O SER L 416 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N ASP L 418 " --> pdb=" O GLY J 415 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ILE J 417 " --> pdb=" O ASP L 418 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N VAL L 420 " --> pdb=" O ILE J 417 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N MET J 419 " --> pdb=" O VAL L 420 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N GLY L 415 " --> pdb=" O SER N 416 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N ASP N 418 " --> pdb=" O GLY L 415 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N ILE L 417 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 8.117A pdb=" N VAL N 420 " --> pdb=" O ILE L 417 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N MET L 419 " --> pdb=" O VAL N 420 " (cutoff:3.500A) 105 hydrogen bonds defined for protein. 315 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 10 stacking parallelities Total time for adding SS restraints: 1.08 Time building geometry restraints manager: 2.15 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: 1090 1.33 - 1.45: 830 1.45 - 1.57: 2469 1.57 - 1.68: 36 1.68 - 1.80: 30 Bond restraints: 4455 Sorted by residual: bond pdb=" N ARG G 406 " pdb=" CA ARG G 406 " ideal model delta sigma weight residual 1.459 1.498 -0.039 1.23e-02 6.61e+03 9.85e+00 bond pdb=" N ARG C 406 " pdb=" CA ARG C 406 " ideal model delta sigma weight residual 1.459 1.498 -0.039 1.23e-02 6.61e+03 9.85e+00 bond pdb=" N ARG N 406 " pdb=" CA ARG N 406 " ideal model delta sigma weight residual 1.459 1.498 -0.038 1.23e-02 6.61e+03 9.76e+00 bond pdb=" N ARG I 406 " pdb=" CA ARG I 406 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.23e-02 6.61e+03 9.69e+00 bond pdb=" N ARG A 406 " pdb=" CA ARG A 406 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.23e-02 6.61e+03 9.68e+00 ... (remaining 4450 not shown) Histogram of bond angle deviations from ideal: 100.82 - 107.31: 381 107.31 - 113.80: 2619 113.80 - 120.29: 1411 120.29 - 126.78: 1626 126.78 - 133.27: 123 Bond angle restraints: 6160 Sorted by residual: angle pdb=" N ARG F 406 " pdb=" CA ARG F 406 " pdb=" C ARG F 406 " ideal model delta sigma weight residual 111.36 117.05 -5.69 1.09e+00 8.42e-01 2.72e+01 angle pdb=" N ARG N 406 " pdb=" CA ARG N 406 " pdb=" C ARG N 406 " ideal model delta sigma weight residual 111.36 117.04 -5.68 1.09e+00 8.42e-01 2.72e+01 angle pdb=" N ARG I 406 " pdb=" CA ARG I 406 " pdb=" C ARG I 406 " ideal model delta sigma weight residual 111.36 117.03 -5.67 1.09e+00 8.42e-01 2.71e+01 angle pdb=" N ARG D 406 " pdb=" CA ARG D 406 " pdb=" C ARG D 406 " ideal model delta sigma weight residual 111.36 117.03 -5.67 1.09e+00 8.42e-01 2.70e+01 angle pdb=" N ARG C 406 " pdb=" CA ARG C 406 " pdb=" C ARG C 406 " ideal model delta sigma weight residual 111.36 117.02 -5.66 1.09e+00 8.42e-01 2.70e+01 ... (remaining 6155 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.35: 2451 24.35 - 48.71: 218 48.71 - 73.06: 15 73.06 - 97.41: 2 97.41 - 121.76: 16 Dihedral angle restraints: 2702 sinusoidal: 1142 harmonic: 1560 Sorted by residual: dihedral pdb=" CA SER K 416 " pdb=" C SER K 416 " pdb=" N ILE K 417 " pdb=" CA ILE K 417 " ideal model delta harmonic sigma weight residual 180.00 151.49 28.51 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA SER N 416 " pdb=" C SER N 416 " pdb=" N ILE N 417 " pdb=" CA ILE N 417 " ideal model delta harmonic sigma weight residual 180.00 151.52 28.48 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA SER A 416 " pdb=" C SER A 416 " pdb=" N ILE A 417 " pdb=" CA ILE A 417 " ideal model delta harmonic sigma weight residual 180.00 151.55 28.45 0 5.00e+00 4.00e-02 3.24e+01 ... (remaining 2699 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.037: 364 0.037 - 0.075: 207 0.075 - 0.112: 120 0.112 - 0.149: 46 0.149 - 0.187: 28 Chirality restraints: 765 Sorted by residual: chirality pdb=" C4' A Q 13 " pdb=" C5' A Q 13 " pdb=" O4' A Q 13 " pdb=" C3' A Q 13 " both_signs ideal model delta sigma weight residual False -2.50 -2.31 -0.19 2.00e-01 2.50e+01 8.70e-01 chirality pdb=" C4' A P 14 " pdb=" C5' A P 14 " pdb=" O4' A P 14 " pdb=" C3' A P 14 " both_signs ideal model delta sigma weight residual False -2.50 -2.31 -0.19 2.00e-01 2.50e+01 8.63e-01 chirality pdb=" C4' A Q 14 " pdb=" C5' A Q 14 " pdb=" O4' A Q 14 " pdb=" C3' A Q 14 " both_signs ideal model delta sigma weight residual False -2.50 -2.32 -0.18 2.00e-01 2.50e+01 7.80e-01 ... (remaining 762 not shown) Planarity restraints: 723 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER G 404 " 0.009 2.00e-02 2.50e+03 1.75e-02 3.06e+00 pdb=" C SER G 404 " -0.030 2.00e-02 2.50e+03 pdb=" O SER G 404 " 0.011 2.00e-02 2.50e+03 pdb=" N PRO G 405 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER E 404 " -0.009 2.00e-02 2.50e+03 1.74e-02 3.04e+00 pdb=" C SER E 404 " 0.030 2.00e-02 2.50e+03 pdb=" O SER E 404 " -0.011 2.00e-02 2.50e+03 pdb=" N PRO E 405 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER H 404 " -0.009 2.00e-02 2.50e+03 1.74e-02 3.03e+00 pdb=" C SER H 404 " 0.030 2.00e-02 2.50e+03 pdb=" O SER H 404 " -0.011 2.00e-02 2.50e+03 pdb=" N PRO H 405 " -0.010 2.00e-02 2.50e+03 ... (remaining 720 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.81: 958 2.81 - 3.33: 3845 3.33 - 3.86: 8097 3.86 - 4.38: 7893 4.38 - 4.90: 17425 Nonbonded interactions: 38218 Sorted by model distance: nonbonded pdb=" OP1 A P 11 " pdb=" NH2 ARG N 406 " model vdw 2.288 2.520 nonbonded pdb=" O2' A P 11 " pdb=" NE2 HIS L 407 " model vdw 2.342 2.520 nonbonded pdb=" OP1 A P 11 " pdb=" CZ ARG N 406 " model vdw 2.441 3.270 nonbonded pdb=" O SER H 422 " pdb=" OG SER H 422 " model vdw 2.483 2.440 nonbonded pdb=" O SER G 422 " pdb=" OG SER G 422 " model vdw 2.483 2.440 ... (remaining 38213 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' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } ncs_group { reference = chain 'P' selection = chain 'Q' } 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: 0.170 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: 0.810 Check model and map are aligned: 0.060 Set scattering table: 0.040 Process input model: 17.260 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.040 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:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 21.490 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6968 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 0.039 4455 Z= 0.399 Angle : 1.288 7.086 6160 Z= 0.781 Chirality : 0.065 0.187 765 Planarity : 0.008 0.033 723 Dihedral : 19.389 121.762 1682 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 11.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 0.00 % Allowed : 12.12 % Favored : 87.88 % 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: -2.42 (0.33), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.84 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.002 HIS B 407 TYR 0.008 0.002 TYR C 394 ARG 0.001 0.000 ARG I 406 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 147 time to evaluate : 0.475 Fit side-chains REVERT: D 419 MET cc_start: 0.8199 (mtp) cc_final: 0.7993 (mtm) REVERT: G 406 ARG cc_start: 0.7065 (mtp85) cc_final: 0.6281 (mtm-85) REVERT: I 406 ARG cc_start: 0.6718 (mtp85) cc_final: 0.6404 (mtm180) REVERT: K 419 MET cc_start: 0.8060 (mtp) cc_final: 0.7753 (mtm) REVERT: N 406 ARG cc_start: 0.6509 (mtp85) cc_final: 0.5637 (mmt180) REVERT: O 406 ARG cc_start: 0.7051 (mtp85) cc_final: 0.5905 (mmt180) outliers start: 0 outliers final: 0 residues processed: 147 average time/residue: 0.1591 time to fit residues: 29.1780 Evaluate side-chains 108 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 108 time to evaluate : 0.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 39 optimal weight: 6.9990 chunk 35 optimal weight: 20.0000 chunk 19 optimal weight: 20.0000 chunk 12 optimal weight: 8.9990 chunk 24 optimal weight: 9.9990 chunk 36 optimal weight: 9.9990 chunk 14 optimal weight: 10.0000 chunk 22 optimal weight: 10.0000 chunk 27 optimal weight: 7.9990 chunk 42 optimal weight: 8.9990 chunk 23 optimal weight: 5.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7378 moved from start: 0.4088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.039 4455 Z= 0.450 Angle : 0.906 6.573 6160 Z= 0.476 Chirality : 0.055 0.183 765 Planarity : 0.008 0.034 723 Dihedral : 21.716 124.092 767 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 17.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 3.64 % Allowed : 14.95 % Favored : 81.41 % 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: -2.86 (0.36), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.17 (0.27), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS G 407 TYR 0.016 0.003 TYR O 394 ARG 0.006 0.001 ARG M 406 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 128 time to evaluate : 0.526 Fit side-chains REVERT: C 406 ARG cc_start: 0.8050 (mtt180) cc_final: 0.7811 (mtt90) REVERT: D 419 MET cc_start: 0.8648 (mtp) cc_final: 0.8232 (mtm) REVERT: E 406 ARG cc_start: 0.8210 (mtm-85) cc_final: 0.8005 (mtm-85) REVERT: G 406 ARG cc_start: 0.7725 (mtp85) cc_final: 0.6161 (mtm180) REVERT: I 406 ARG cc_start: 0.7337 (mtp85) cc_final: 0.6081 (mtm180) REVERT: K 419 MET cc_start: 0.8451 (mtp) cc_final: 0.8002 (mtm) outliers start: 18 outliers final: 12 residues processed: 136 average time/residue: 0.1694 time to fit residues: 28.5151 Evaluate side-chains 112 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 100 time to evaluate : 0.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 409 SER Chi-restraints excluded: chain E residue 409 SER Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 399 VAL Chi-restraints excluded: chain G residue 409 SER Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain J residue 408 LEU Chi-restraints excluded: chain J residue 409 SER Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 404 SER Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain N residue 409 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 13 optimal weight: 8.9990 chunk 35 optimal weight: 20.0000 chunk 29 optimal weight: 7.9990 chunk 11 optimal weight: 9.9990 chunk 42 optimal weight: 10.0000 chunk 46 optimal weight: 4.9990 chunk 38 optimal weight: 7.9990 chunk 14 optimal weight: 0.9980 chunk 34 optimal weight: 10.0000 chunk 32 optimal weight: 2.9990 chunk 22 optimal weight: 7.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7330 moved from start: 0.4373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.031 4455 Z= 0.301 Angle : 0.778 5.609 6160 Z= 0.405 Chirality : 0.050 0.177 765 Planarity : 0.006 0.032 723 Dihedral : 21.276 122.551 767 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.18 % Favored : 88.82 % Rotamer: Outliers : 3.84 % Allowed : 16.36 % Favored : 79.80 % 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: -2.85 (0.36), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.16 (0.27), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS E 407 TYR 0.013 0.002 TYR O 394 ARG 0.003 0.001 ARG A 406 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 107 time to evaluate : 0.599 Fit side-chains REVERT: E 406 ARG cc_start: 0.8088 (mtm-85) cc_final: 0.7845 (mtm-85) REVERT: G 406 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.5841 (mtm180) REVERT: H 406 ARG cc_start: 0.8103 (OUTLIER) cc_final: 0.7251 (mtm-85) REVERT: I 406 ARG cc_start: 0.7336 (OUTLIER) cc_final: 0.5644 (mtt90) REVERT: K 406 ARG cc_start: 0.7815 (mtt-85) cc_final: 0.7542 (mtm-85) REVERT: K 419 MET cc_start: 0.8506 (mtp) cc_final: 0.8207 (mtm) REVERT: N 406 ARG cc_start: 0.7150 (mtt-85) cc_final: 0.5356 (mmt180) outliers start: 19 outliers final: 14 residues processed: 115 average time/residue: 0.1729 time to fit residues: 24.6767 Evaluate side-chains 116 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 99 time to evaluate : 0.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain B residue 422 SER Chi-restraints excluded: chain C residue 419 MET Chi-restraints excluded: chain E residue 422 SER Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 406 ARG Chi-restraints excluded: chain G residue 409 SER Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 404 SER Chi-restraints excluded: chain N residue 416 SER Chi-restraints excluded: chain O residue 414 THR Chi-restraints excluded: chain O residue 416 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 4 optimal weight: 50.0000 chunk 20 optimal weight: 7.9990 chunk 28 optimal weight: 5.9990 chunk 42 optimal weight: 10.0000 chunk 45 optimal weight: 10.0000 chunk 22 optimal weight: 8.9990 chunk 40 optimal weight: 9.9990 chunk 12 optimal weight: 20.0000 chunk 37 optimal weight: 10.0000 chunk 25 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 overall best weight: 6.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7398 moved from start: 0.4997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.029 4455 Z= 0.382 Angle : 0.827 6.135 6160 Z= 0.428 Chirality : 0.052 0.176 765 Planarity : 0.006 0.032 723 Dihedral : 21.228 121.657 767 Min Nonbonded Distance : 2.233 Molprobity Statistics. All-atom Clashscore : 18.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.76 % Favored : 88.24 % Rotamer: Outliers : 4.24 % Allowed : 16.16 % Favored : 79.60 % 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: -3.11 (0.35), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.37 (0.27), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 407 TYR 0.016 0.002 TYR N 394 ARG 0.006 0.001 ARG C 406 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 122 time to evaluate : 0.484 Fit side-chains REVERT: D 406 ARG cc_start: 0.7743 (mtt-85) cc_final: 0.7248 (mtt-85) REVERT: G 406 ARG cc_start: 0.7917 (mtp85) cc_final: 0.5861 (mtm180) REVERT: H 406 ARG cc_start: 0.8234 (OUTLIER) cc_final: 0.7261 (mtm-85) REVERT: I 406 ARG cc_start: 0.7472 (OUTLIER) cc_final: 0.6016 (mtm180) REVERT: K 419 MET cc_start: 0.8524 (mtp) cc_final: 0.8069 (mtm) REVERT: N 406 ARG cc_start: 0.7322 (mtt-85) cc_final: 0.5571 (mmt180) outliers start: 21 outliers final: 16 residues processed: 132 average time/residue: 0.1518 time to fit residues: 25.1931 Evaluate side-chains 131 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 113 time to evaluate : 0.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain B residue 409 SER Chi-restraints excluded: chain B residue 422 SER Chi-restraints excluded: chain E residue 422 SER Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 409 SER Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 404 SER Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain N residue 416 SER Chi-restraints excluded: chain O residue 414 THR Chi-restraints excluded: chain O residue 416 SER Chi-restraints excluded: chain O residue 419 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 33 optimal weight: 20.0000 chunk 18 optimal weight: 20.0000 chunk 38 optimal weight: 4.9990 chunk 31 optimal weight: 5.9990 chunk 0 optimal weight: 10.0000 chunk 23 optimal weight: 4.9990 chunk 40 optimal weight: 20.0000 chunk 11 optimal weight: 10.0000 chunk 15 optimal weight: 10.0000 chunk 8 optimal weight: 7.9990 chunk 26 optimal weight: 2.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** O 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7364 moved from start: 0.5135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 4455 Z= 0.309 Angle : 0.778 5.978 6160 Z= 0.401 Chirality : 0.050 0.184 765 Planarity : 0.006 0.030 723 Dihedral : 20.985 121.539 767 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 18.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.14 % Favored : 86.86 % Rotamer: Outliers : 5.05 % Allowed : 19.19 % Favored : 75.76 % 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: -3.25 (0.35), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.47 (0.26), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS N 407 TYR 0.013 0.002 TYR N 394 ARG 0.006 0.001 ARG J 406 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 114 time to evaluate : 0.489 Fit side-chains REVERT: D 406 ARG cc_start: 0.7678 (mtt-85) cc_final: 0.7325 (mtt-85) REVERT: G 406 ARG cc_start: 0.7876 (OUTLIER) cc_final: 0.5904 (mtm180) REVERT: H 406 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7277 (mtm-85) REVERT: I 406 ARG cc_start: 0.7369 (OUTLIER) cc_final: 0.5978 (mtm180) REVERT: K 418 ASP cc_start: 0.8388 (p0) cc_final: 0.8093 (p0) REVERT: K 419 MET cc_start: 0.8483 (mtp) cc_final: 0.8249 (mtm) REVERT: N 406 ARG cc_start: 0.7260 (mtt-85) cc_final: 0.5506 (mmt180) outliers start: 25 outliers final: 16 residues processed: 123 average time/residue: 0.1570 time to fit residues: 24.2640 Evaluate side-chains 125 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 106 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain B residue 409 SER Chi-restraints excluded: chain C residue 419 MET Chi-restraints excluded: chain D residue 419 MET Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 406 ARG Chi-restraints excluded: chain G residue 409 SER Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain J residue 409 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 404 SER Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain N residue 416 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 11 optimal weight: 9.9990 chunk 45 optimal weight: 7.9990 chunk 37 optimal weight: 10.0000 chunk 21 optimal weight: 0.9990 chunk 3 optimal weight: 50.0000 chunk 15 optimal weight: 10.0000 chunk 23 optimal weight: 6.9990 chunk 43 optimal weight: 6.9990 chunk 5 optimal weight: 10.0000 chunk 25 optimal weight: 5.9990 chunk 33 optimal weight: 20.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7382 moved from start: 0.5374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.030 4455 Z= 0.332 Angle : 0.790 6.290 6160 Z= 0.406 Chirality : 0.051 0.184 765 Planarity : 0.006 0.032 723 Dihedral : 20.909 121.899 767 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 20.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.16 % Favored : 87.84 % Rotamer: Outliers : 4.65 % Allowed : 20.00 % Favored : 75.35 % 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: -3.50 (0.34), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.66 (0.26), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 407 TYR 0.013 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 118 time to evaluate : 0.461 Fit side-chains REVERT: D 400 SER cc_start: 0.9230 (t) cc_final: 0.9028 (p) REVERT: D 406 ARG cc_start: 0.7721 (mtt-85) cc_final: 0.7264 (mmt90) REVERT: G 406 ARG cc_start: 0.7937 (mtp85) cc_final: 0.5950 (mtm180) REVERT: H 406 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.7192 (mtm-85) REVERT: H 408 LEU cc_start: 0.7738 (OUTLIER) cc_final: 0.7367 (mt) REVERT: I 406 ARG cc_start: 0.7432 (OUTLIER) cc_final: 0.6002 (mtm180) REVERT: K 406 ARG cc_start: 0.7762 (mtt-85) cc_final: 0.7561 (mtt-85) REVERT: K 419 MET cc_start: 0.8480 (mtp) cc_final: 0.8179 (mtm) REVERT: N 406 ARG cc_start: 0.7375 (mtt-85) cc_final: 0.5608 (mmt180) outliers start: 23 outliers final: 17 residues processed: 128 average time/residue: 0.1543 time to fit residues: 24.9204 Evaluate side-chains 133 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 113 time to evaluate : 0.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain B residue 409 SER Chi-restraints excluded: chain C residue 419 MET Chi-restraints excluded: chain D residue 419 MET Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 408 LEU Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain J residue 404 SER Chi-restraints excluded: chain J residue 409 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 404 SER Chi-restraints excluded: chain M residue 419 MET Chi-restraints excluded: chain N residue 416 SER Chi-restraints excluded: chain O residue 419 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 25 optimal weight: 9.9990 chunk 38 optimal weight: 6.9990 chunk 45 optimal weight: 8.9990 chunk 28 optimal weight: 2.9990 chunk 27 optimal weight: 0.9980 chunk 20 optimal weight: 0.7980 chunk 18 optimal weight: 6.9990 chunk 13 optimal weight: 10.0000 chunk 8 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 22 optimal weight: 10.0000 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 moved from start: 0.5382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 4455 Z= 0.206 Angle : 0.701 5.660 6160 Z= 0.358 Chirality : 0.047 0.172 765 Planarity : 0.005 0.027 723 Dihedral : 20.489 120.895 767 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 16.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.39 % Favored : 89.61 % Rotamer: Outliers : 3.84 % Allowed : 22.22 % Favored : 73.94 % 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: -3.52 (0.33), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.67 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS F 407 TYR 0.011 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 111 time to evaluate : 0.512 Fit side-chains REVERT: D 400 SER cc_start: 0.9135 (t) cc_final: 0.8930 (p) REVERT: G 406 ARG cc_start: 0.7844 (mtp85) cc_final: 0.5861 (mtm180) REVERT: H 406 ARG cc_start: 0.7996 (OUTLIER) cc_final: 0.6930 (mtm-85) REVERT: H 408 LEU cc_start: 0.7722 (OUTLIER) cc_final: 0.7231 (mt) REVERT: I 406 ARG cc_start: 0.7342 (OUTLIER) cc_final: 0.6065 (mtm180) REVERT: K 409 SER cc_start: 0.8825 (m) cc_final: 0.8596 (m) REVERT: K 419 MET cc_start: 0.8207 (mtp) cc_final: 0.7905 (mtm) REVERT: N 406 ARG cc_start: 0.7150 (mtt-85) cc_final: 0.5464 (mmt180) REVERT: O 406 ARG cc_start: 0.7501 (mtt-85) cc_final: 0.5612 (mmt180) REVERT: O 421 ASP cc_start: 0.8363 (t0) cc_final: 0.8027 (t0) outliers start: 19 outliers final: 11 residues processed: 120 average time/residue: 0.1777 time to fit residues: 26.6612 Evaluate side-chains 117 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 103 time to evaluate : 0.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain B residue 409 SER Chi-restraints excluded: chain C residue 419 MET Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 408 LEU Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain J residue 409 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain M residue 419 MET Chi-restraints excluded: chain O residue 416 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 4 optimal weight: 50.0000 chunk 35 optimal weight: 20.0000 chunk 41 optimal weight: 6.9990 chunk 43 optimal weight: 20.0000 chunk 39 optimal weight: 7.9990 chunk 42 optimal weight: 10.0000 chunk 25 optimal weight: 6.9990 chunk 18 optimal weight: 5.9990 chunk 33 optimal weight: 5.9990 chunk 12 optimal weight: 20.0000 chunk 38 optimal weight: 2.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7364 moved from start: 0.5642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 4455 Z= 0.342 Angle : 0.787 6.493 6160 Z= 0.405 Chirality : 0.052 0.179 765 Planarity : 0.006 0.032 723 Dihedral : 20.605 122.592 767 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 20.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.55 % Favored : 87.45 % Rotamer: Outliers : 5.05 % Allowed : 20.61 % Favored : 74.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.70 (0.33), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.82 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS E 407 TYR 0.014 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 112 time to evaluate : 0.505 Fit side-chains REVERT: C 406 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7915 (mtm-85) REVERT: D 400 SER cc_start: 0.9239 (t) cc_final: 0.9035 (p) REVERT: G 406 ARG cc_start: 0.7951 (mtp85) cc_final: 0.5964 (mtm180) REVERT: H 406 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7562 (mtm-85) REVERT: H 408 LEU cc_start: 0.7735 (OUTLIER) cc_final: 0.7356 (mt) REVERT: I 406 ARG cc_start: 0.7490 (OUTLIER) cc_final: 0.6051 (mtm180) REVERT: N 406 ARG cc_start: 0.7422 (mtt-85) cc_final: 0.5645 (mmt180) REVERT: O 421 ASP cc_start: 0.8329 (t0) cc_final: 0.7957 (t0) outliers start: 25 outliers final: 15 residues processed: 124 average time/residue: 0.1646 time to fit residues: 25.5365 Evaluate side-chains 129 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 110 time to evaluate : 0.495 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain C residue 406 ARG Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 404 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 408 LEU Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain I residue 422 SER Chi-restraints excluded: chain J residue 404 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 419 MET Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain O residue 414 THR Chi-restraints excluded: chain O residue 416 SER Chi-restraints excluded: chain O residue 419 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 39 optimal weight: 30.0000 chunk 42 optimal weight: 20.0000 chunk 27 optimal weight: 0.7980 chunk 44 optimal weight: 20.0000 chunk 21 optimal weight: 9.9990 chunk 31 optimal weight: 20.0000 chunk 46 optimal weight: 20.0000 chunk 43 optimal weight: 0.9990 chunk 37 optimal weight: 5.9990 chunk 3 optimal weight: 50.0000 chunk 28 optimal weight: 10.0000 overall best weight: 5.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7347 moved from start: 0.5792 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 4455 Z= 0.331 Angle : 0.782 6.457 6160 Z= 0.404 Chirality : 0.051 0.185 765 Planarity : 0.005 0.028 723 Dihedral : 20.580 122.899 767 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 20.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.53 % Favored : 86.47 % Rotamer: Outliers : 3.84 % Allowed : 22.02 % Favored : 74.14 % 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: -3.86 (0.33), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.93 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS J 407 TYR 0.013 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 110 time to evaluate : 0.492 Fit side-chains REVERT: G 406 ARG cc_start: 0.7909 (mtp85) cc_final: 0.5909 (mtm180) REVERT: H 406 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.7273 (mtm-85) REVERT: H 408 LEU cc_start: 0.7685 (OUTLIER) cc_final: 0.7275 (mt) REVERT: I 406 ARG cc_start: 0.7428 (OUTLIER) cc_final: 0.6014 (mtm180) REVERT: K 406 ARG cc_start: 0.7769 (mmt90) cc_final: 0.7437 (tpp-160) REVERT: N 406 ARG cc_start: 0.7228 (mtt-85) cc_final: 0.5387 (mmt180) REVERT: O 421 ASP cc_start: 0.8330 (t0) cc_final: 0.7908 (t0) outliers start: 19 outliers final: 15 residues processed: 118 average time/residue: 0.1689 time to fit residues: 24.8228 Evaluate side-chains 126 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 108 time to evaluate : 0.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 422 SER Chi-restraints excluded: chain H residue 393 VAL Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 408 LEU Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain I residue 422 SER Chi-restraints excluded: chain J residue 404 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain L residue 419 MET Chi-restraints excluded: chain M residue 419 MET Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain N residue 416 SER Chi-restraints excluded: chain O residue 414 THR Chi-restraints excluded: chain O residue 419 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 22 optimal weight: 10.0000 chunk 29 optimal weight: 2.9990 chunk 39 optimal weight: 20.0000 chunk 11 optimal weight: 6.9990 chunk 34 optimal weight: 20.0000 chunk 5 optimal weight: 0.5980 chunk 10 optimal weight: 5.9990 chunk 37 optimal weight: 6.9990 chunk 15 optimal weight: 9.9990 chunk 38 optimal weight: 5.9990 chunk 4 optimal weight: 50.0000 overall best weight: 4.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 moved from start: 0.5859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 4455 Z= 0.284 Angle : 0.748 6.233 6160 Z= 0.385 Chirality : 0.050 0.188 765 Planarity : 0.005 0.029 723 Dihedral : 20.437 122.628 767 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 18.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.16 % Favored : 87.84 % Rotamer: Outliers : 4.04 % Allowed : 22.02 % Favored : 73.94 % 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: -3.88 (0.33), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.95 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS D 407 TYR 0.012 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1020 Ramachandran restraints generated. 510 Oldfield, 0 Emsley, 510 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 111 time to evaluate : 0.449 Fit side-chains REVERT: D 419 MET cc_start: 0.8503 (mtp) cc_final: 0.8112 (mtp) REVERT: G 406 ARG cc_start: 0.7905 (mtp85) cc_final: 0.5904 (mtm180) REVERT: H 406 ARG cc_start: 0.8218 (OUTLIER) cc_final: 0.7463 (mtm-85) REVERT: H 408 LEU cc_start: 0.7641 (OUTLIER) cc_final: 0.7242 (mt) REVERT: I 406 ARG cc_start: 0.7334 (OUTLIER) cc_final: 0.5960 (mtm180) REVERT: K 406 ARG cc_start: 0.7751 (mmt90) cc_final: 0.7482 (tpp-160) REVERT: N 406 ARG cc_start: 0.7282 (mtt-85) cc_final: 0.5508 (mmt180) REVERT: O 421 ASP cc_start: 0.8340 (t0) cc_final: 0.7966 (t0) outliers start: 20 outliers final: 14 residues processed: 121 average time/residue: 0.1537 time to fit residues: 23.4000 Evaluate side-chains 128 residues out of total 495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 111 time to evaluate : 0.443 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 419 MET Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain G residue 422 SER Chi-restraints excluded: chain H residue 406 ARG Chi-restraints excluded: chain H residue 408 LEU Chi-restraints excluded: chain H residue 419 MET Chi-restraints excluded: chain I residue 403 THR Chi-restraints excluded: chain I residue 406 ARG Chi-restraints excluded: chain I residue 422 SER Chi-restraints excluded: chain J residue 404 SER Chi-restraints excluded: chain J residue 419 MET Chi-restraints excluded: chain M residue 419 MET Chi-restraints excluded: chain N residue 404 SER Chi-restraints excluded: chain N residue 416 SER Chi-restraints excluded: chain O residue 414 THR Chi-restraints excluded: chain O residue 416 SER Chi-restraints excluded: chain O residue 419 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 6 optimal weight: 20.0000 chunk 32 optimal weight: 9.9990 chunk 2 optimal weight: 10.0000 chunk 26 optimal weight: 7.9990 chunk 42 optimal weight: 20.0000 chunk 25 optimal weight: 20.0000 chunk 31 optimal weight: 20.0000 chunk 1 optimal weight: 10.0000 chunk 29 optimal weight: 0.8980 chunk 28 optimal weight: 10.0000 chunk 27 optimal weight: 10.0000 overall best weight: 7.7792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5352 r_free = 0.5352 target = 0.225114 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4943 r_free = 0.4943 target = 0.183610 restraints weight = 4471.219| |-----------------------------------------------------------------------------| r_work (start): 0.4946 rms_B_bonded: 2.71 r_work: 0.4799 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.4799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7379 moved from start: 0.6095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.056 4455 Z= 0.442 Angle : 0.856 6.945 6160 Z= 0.443 Chirality : 0.055 0.206 765 Planarity : 0.006 0.034 723 Dihedral : 20.708 123.111 767 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 25.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 16.08 % Favored : 83.92 % Rotamer: Outliers : 4.04 % Allowed : 22.22 % Favored : 73.74 % 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: -4.09 (0.32), residues: 510 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.11 (0.25), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS D 407 TYR 0.017 0.002 TYR N 394 ARG 0.007 0.001 ARG F 406 =============================================================================== Job complete usr+sys time: 1110.12 seconds wall clock time: 21 minutes 6.23 seconds (1266.23 seconds total)