Starting phenix.real_space_refine on Thu Feb 15 08:12:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6seg_10155/02_2024/6seg_10155.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.008 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 288 5.49 5 S 10 5.16 5 C 6471 2.51 5 N 2175 2.21 5 O 2745 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 52": "NH1" <-> "NH2" Residue "A ARG 69": "NH1" <-> "NH2" Residue "A ARG 72": "NH1" <-> "NH2" Residue "A PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 80": "NH1" <-> "NH2" Residue "A ASP 83": "OD1" <-> "OD2" Residue "A GLU 96": "OE1" <-> "OE2" Residue "A GLU 107": "OE1" <-> "OE2" Residue "A ARG 130": "NH1" <-> "NH2" Residue "A ARG 131": "NH1" <-> "NH2" Residue "A ARG 133": "NH1" <-> "NH2" Residue "B ARG 35": "NH1" <-> "NH2" Residue "B GLU 52": "OE1" <-> "OE2" Residue "B GLU 74": "OE1" <-> "OE2" Residue "C ARG 17": "NH1" <-> "NH2" Residue "C ARG 20": "NH1" <-> "NH2" Residue "C GLU 41": "OE1" <-> "OE2" Residue "C ARG 42": "NH1" <-> "NH2" Residue "C TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 72": "OD1" <-> "OD2" Residue "C GLU 91": "OE1" <-> "OE2" Residue "D ASP 51": "OD1" <-> "OD2" Residue "D ASP 68": "OD1" <-> "OD2" Residue "E ARG 52": "NH1" <-> "NH2" Residue "E ARG 69": "NH1" <-> "NH2" Residue "E ARG 80": "NH1" <-> "NH2" Residue "E GLU 107": "OE1" <-> "OE2" Residue "E ARG 131": "NH1" <-> "NH2" Residue "E GLU 136": "OE1" <-> "OE2" Residue "E GLU 137": "OE1" <-> "OE2" Residue "F ARG 39": "NH1" <-> "NH2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "F ARG 55": "NH1" <-> "NH2" Residue "F GLU 74": "OE1" <-> "OE2" Residue "F ARG 95": "NH1" <-> "NH2" Residue "G ARG 11": "NH1" <-> "NH2" Residue "G TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 71": "NH1" <-> "NH2" Residue "G ASP 72": "OD1" <-> "OD2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ASP 90": "OD1" <-> "OD2" Residue "G GLU 92": "OE1" <-> "OE2" Residue "H GLU 35": "OE1" <-> "OE2" Residue "H ASP 51": "OD1" <-> "OD2" Residue "H ASP 68": "OD1" <-> "OD2" Residue "H GLU 71": "OE1" <-> "OE2" Residue "H GLU 105": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 11689 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 779 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "B" Number of atoms: 618 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 618 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "C" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 739 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "D" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 719 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "E" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 779 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "F" Number of atoms: 618 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 618 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "G" Number of atoms: 799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 799 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 4, 'TRANS': 99} Chain: "H" Number of atoms: 699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 699 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "I" Number of atoms: 2952 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 2952 Classifications: {'DNA': 145} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 144} Chain: "J" Number of atoms: 2987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 2987 Classifications: {'DNA': 145} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 144} Time building chain proxies: 6.88, per 1000 atoms: 0.59 Number of scatterers: 11689 At special positions: 0 Unit cell: (74.24, 120.32, 113.92, 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 10 16.00 P 288 15.00 O 2745 8.00 N 2175 7.00 C 6471 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: 5.96 Conformation dependent library (CDL) restraints added in 1.2 seconds 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1344 Finding SS restraints... Secondary structure from input PDB file: 34 helices and 8 sheets defined 72.9% alpha, 2.7% beta 127 base pairs and 265 stacking pairs defined. Time for finding SS restraints: 5.73 Creating SS restraints... Processing helix chain 'A' and resid 45 through 55 removed outlier: 3.819A pdb=" N LYS A 49 " --> pdb=" O GLN A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 63 through 79 removed outlier: 4.082A pdb=" N LYS A 77 " --> pdb=" O GLU A 73 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N PHE A 78 " --> pdb=" O ILE A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 116 removed outlier: 3.531A pdb=" N LEU A 91 " --> pdb=" O GLN A 87 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU A 92 " --> pdb=" O ALA A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 133 removed outlier: 3.869A pdb=" N VAL A 126 " --> pdb=" O PHE A 122 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG A 131 " --> pdb=" O GLN A 127 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 50 through 76 removed outlier: 3.890A pdb=" N GLY B 56 " --> pdb=" O GLU B 52 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 94 removed outlier: 3.780A pdb=" N VAL B 86 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN B 93 " --> pdb=" O ALA B 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 17 through 21 Processing helix chain 'C' and resid 27 through 36 Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.164A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN C 73 " --> pdb=" O ALA C 69 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 90 removed outlier: 3.613A pdb=" N LEU C 83 " --> pdb=" O ILE C 79 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN C 89 " --> pdb=" O LEU C 85 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASP C 90 " --> pdb=" O ALA C 86 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 97 Processing helix chain 'D' and resid 37 through 49 Processing helix chain 'D' and resid 56 through 84 removed outlier: 3.586A pdb=" N ASN D 67 " --> pdb=" O ASN D 63 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN D 84 " --> pdb=" O LEU D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 102 removed outlier: 3.507A pdb=" N ILE D 94 " --> pdb=" O THR D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 103 through 123 removed outlier: 3.792A pdb=" N SER D 112 " --> pdb=" O LYS D 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 46 through 57 removed outlier: 3.504A pdb=" N SER E 57 " --> pdb=" O LYS E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 79 removed outlier: 4.077A pdb=" N LYS E 77 " --> pdb=" O GLU E 73 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N PHE E 78 " --> pdb=" O ILE E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 116 removed outlier: 3.766A pdb=" N LEU E 92 " --> pdb=" O ALA E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 122 through 134 removed outlier: 3.501A pdb=" N VAL E 126 " --> pdb=" O PHE E 122 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLY E 134 " --> pdb=" O ARG E 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 29 removed outlier: 3.746A pdb=" N GLY F 28 " --> pdb=" O ASN F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 50 through 76 removed outlier: 3.556A pdb=" N ARG F 55 " --> pdb=" O TYR F 51 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLY F 56 " --> pdb=" O GLU F 52 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LYS F 59 " --> pdb=" O ARG F 55 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ARG F 67 " --> pdb=" O GLU F 63 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA F 76 " --> pdb=" O TYR F 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 removed outlier: 3.616A pdb=" N VAL F 86 " --> pdb=" O THR F 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 21 Processing helix chain 'G' and resid 26 through 36 removed outlier: 3.656A pdb=" N VAL G 30 " --> pdb=" O PRO G 26 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.259A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU G 65 " --> pdb=" O GLU G 61 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 88 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'H' and resid 37 through 49 Processing helix chain 'H' and resid 55 through 84 removed outlier: 3.599A pdb=" N ASN H 84 " --> pdb=" O LEU H 80 " (cutoff:3.500A) Processing helix chain 'H' and resid 90 through 102 removed outlier: 3.570A pdb=" N ILE H 94 " --> pdb=" O THR H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 122 removed outlier: 3.617A pdb=" N HIS H 109 " --> pdb=" O GLU H 105 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N VAL H 111 " --> pdb=" O ALA H 107 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER H 112 " --> pdb=" O LYS H 108 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR H 119 " --> pdb=" O THR H 115 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 85 through 86 removed outlier: 6.700A pdb=" N ASN A 85 " --> pdb=" O VAL B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 120 through 121 Processing sheet with id=AA3, first strand: chain 'B' and resid 96 through 98 removed outlier: 6.490A pdb=" N THR B 96 " --> pdb=" O THR G 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.455A pdb=" N ARG C 42 " --> pdb=" O ILE D 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 100 through 102 removed outlier: 6.754A pdb=" N THR C 101 " --> pdb=" O TYR F 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'E' and resid 85 through 86 removed outlier: 6.871A pdb=" N ASN E 85 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 120 through 121 Processing sheet with id=AA8, first strand: chain 'G' and resid 42 through 43 removed outlier: 7.583A pdb=" N ARG G 42 " --> pdb=" O ILE H 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 357 hydrogen bonds defined for protein. 1062 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 329 hydrogen bonds 654 hydrogen bond angles 0 basepair planarities 127 basepair parallelities 265 stacking parallelities Total time for adding SS restraints: 4.31 Time building geometry restraints manager: 6.20 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: 1875 1.33 - 1.45: 4394 1.45 - 1.57: 5633 1.57 - 1.68: 576 1.68 - 1.80: 18 Bond restraints: 12496 Sorted by residual: bond pdb=" C3' DG J 20 " pdb=" O3' DG J 20 " ideal model delta sigma weight residual 1.422 1.494 -0.072 3.00e-02 1.11e+03 5.70e+00 bond pdb=" C LEU A 121 " pdb=" N PHE A 122 " ideal model delta sigma weight residual 1.335 1.277 0.058 3.04e-02 1.08e+03 3.64e+00 bond pdb=" CB MET G 51 " pdb=" CG MET G 51 " ideal model delta sigma weight residual 1.520 1.467 0.053 3.00e-02 1.11e+03 3.13e+00 bond pdb=" CG LEU D 101 " pdb=" CD1 LEU D 101 " ideal model delta sigma weight residual 1.521 1.468 0.053 3.30e-02 9.18e+02 2.58e+00 bond pdb=" CG GLU C 92 " pdb=" CD GLU C 92 " ideal model delta sigma weight residual 1.516 1.477 0.039 2.50e-02 1.60e+03 2.42e+00 ... (remaining 12491 not shown) Histogram of bond angle deviations from ideal: 98.10 - 105.28: 1313 105.28 - 112.46: 6861 112.46 - 119.64: 4120 119.64 - 126.83: 5046 126.83 - 134.01: 785 Bond angle restraints: 18125 Sorted by residual: angle pdb=" CA ARG A 80 " pdb=" CB ARG A 80 " pdb=" CG ARG A 80 " ideal model delta sigma weight residual 114.10 122.82 -8.72 2.00e+00 2.50e-01 1.90e+01 angle pdb=" CA LEU A 121 " pdb=" CB LEU A 121 " pdb=" CG LEU A 121 " ideal model delta sigma weight residual 116.30 130.03 -13.73 3.50e+00 8.16e-02 1.54e+01 angle pdb=" C3' DG J 20 " pdb=" O3' DG J 20 " pdb=" P DG J 21 " ideal model delta sigma weight residual 120.20 125.69 -5.49 1.50e+00 4.44e-01 1.34e+01 angle pdb=" CB MET G 51 " pdb=" CG MET G 51 " pdb=" SD MET G 51 " ideal model delta sigma weight residual 112.70 101.94 10.76 3.00e+00 1.11e-01 1.29e+01 angle pdb=" N GLY D 104 " pdb=" CA GLY D 104 " pdb=" C GLY D 104 " ideal model delta sigma weight residual 112.50 116.53 -4.03 1.16e+00 7.43e-01 1.21e+01 ... (remaining 18120 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.97: 5311 34.97 - 69.95: 1378 69.95 - 104.92: 18 104.92 - 139.89: 0 139.89 - 174.87: 1 Dihedral angle restraints: 6708 sinusoidal: 4618 harmonic: 2090 Sorted by residual: dihedral pdb=" C4' DG J 20 " pdb=" C3' DG J 20 " pdb=" O3' DG J 20 " pdb=" P DG J 21 " ideal model delta sinusoidal sigma weight residual 220.00 45.13 174.87 1 3.50e+01 8.16e-04 1.56e+01 dihedral pdb=" CA ARG A 63 " pdb=" C ARG A 63 " pdb=" N LYS A 64 " pdb=" CA LYS A 64 " ideal model delta harmonic sigma weight residual -180.00 -161.09 -18.91 0 5.00e+00 4.00e-02 1.43e+01 dihedral pdb=" CA PRO D 103 " pdb=" C PRO D 103 " pdb=" N GLY D 104 " pdb=" CA GLY D 104 " ideal model delta harmonic sigma weight residual -180.00 -162.53 -17.47 0 5.00e+00 4.00e-02 1.22e+01 ... (remaining 6705 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.099: 1944 0.099 - 0.198: 106 0.198 - 0.298: 7 0.298 - 0.397: 1 0.397 - 0.496: 1 Chirality restraints: 2059 Sorted by residual: chirality pdb=" CG LEU D 45 " pdb=" CB LEU D 45 " pdb=" CD1 LEU D 45 " pdb=" CD2 LEU D 45 " both_signs ideal model delta sigma weight residual False -2.59 -2.09 -0.50 2.00e-01 2.50e+01 6.15e+00 chirality pdb=" CB ILE G 111 " pdb=" CA ILE G 111 " pdb=" CG1 ILE G 111 " pdb=" CG2 ILE G 111 " both_signs ideal model delta sigma weight residual False 2.64 2.29 0.36 2.00e-01 2.50e+01 3.19e+00 chirality pdb=" CG LEU E 112 " pdb=" CB LEU E 112 " pdb=" CD1 LEU E 112 " pdb=" CD2 LEU E 112 " both_signs ideal model delta sigma weight residual False -2.59 -2.30 -0.29 2.00e-01 2.50e+01 2.13e+00 ... (remaining 2056 not shown) Planarity restraints: 1283 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DC I 69 " 0.035 2.00e-02 2.50e+03 2.01e-02 9.09e+00 pdb=" N1 DC I 69 " -0.044 2.00e-02 2.50e+03 pdb=" C2 DC I 69 " 0.011 2.00e-02 2.50e+03 pdb=" O2 DC I 69 " -0.008 2.00e-02 2.50e+03 pdb=" N3 DC I 69 " -0.001 2.00e-02 2.50e+03 pdb=" C4 DC I 69 " 0.005 2.00e-02 2.50e+03 pdb=" N4 DC I 69 " 0.007 2.00e-02 2.50e+03 pdb=" C5 DC I 69 " 0.007 2.00e-02 2.50e+03 pdb=" C6 DC I 69 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC I 35 " 0.038 2.00e-02 2.50e+03 1.97e-02 8.70e+00 pdb=" N1 DC I 35 " -0.040 2.00e-02 2.50e+03 pdb=" C2 DC I 35 " 0.002 2.00e-02 2.50e+03 pdb=" O2 DC I 35 " -0.010 2.00e-02 2.50e+03 pdb=" N3 DC I 35 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DC I 35 " 0.008 2.00e-02 2.50e+03 pdb=" N4 DC I 35 " 0.012 2.00e-02 2.50e+03 pdb=" C5 DC I 35 " -0.008 2.00e-02 2.50e+03 pdb=" C6 DC I 35 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC I 5 " -0.037 2.00e-02 2.50e+03 1.91e-02 8.24e+00 pdb=" N1 DC I 5 " 0.039 2.00e-02 2.50e+03 pdb=" C2 DC I 5 " -0.003 2.00e-02 2.50e+03 pdb=" O2 DC I 5 " 0.009 2.00e-02 2.50e+03 pdb=" N3 DC I 5 " -0.001 2.00e-02 2.50e+03 pdb=" C4 DC I 5 " -0.007 2.00e-02 2.50e+03 pdb=" N4 DC I 5 " -0.013 2.00e-02 2.50e+03 pdb=" C5 DC I 5 " 0.007 2.00e-02 2.50e+03 pdb=" C6 DC I 5 " 0.005 2.00e-02 2.50e+03 ... (remaining 1280 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.81: 2588 2.81 - 3.33: 9223 3.33 - 3.85: 23485 3.85 - 4.38: 27726 4.38 - 4.90: 38845 Nonbonded interactions: 101867 Sorted by model distance: nonbonded pdb=" OG1 THR E 113 " pdb=" OD2 ASP E 125 " model vdw 2.283 2.440 nonbonded pdb=" OG1 THR A 113 " pdb=" OD2 ASP A 125 " model vdw 2.284 2.440 nonbonded pdb=" OG1 THR F 73 " pdb=" OD2 ASP F 85 " model vdw 2.321 2.440 nonbonded pdb=" OG1 THR H 90 " pdb=" OE1 GLU H 93 " model vdw 2.338 2.440 nonbonded pdb=" O2 DC I 21 " pdb=" N2 DG J -21 " model vdw 2.345 2.496 ... (remaining 101862 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 'E' } ncs_group { reference = chain 'B' selection = chain 'F' } ncs_group { reference = chain 'C' selection = (chain 'G' and resid 16 through 111) } ncs_group { reference = (chain 'D' and resid 35 through 124) selection = chain 'H' } 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: 0.260 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: 1.880 Check model and map are aligned: 0.200 Set scattering table: 0.130 Process input model: 39.080 Find NCS groups from input model: 0.440 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 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 0.072 12496 Z= 0.368 Angle : 0.857 13.727 18125 Z= 0.510 Chirality : 0.054 0.496 2059 Planarity : 0.007 0.063 1283 Dihedral : 27.752 174.868 5364 Min Nonbonded Distance : 2.283 Molprobity Statistics. All-atom Clashscore : 3.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Rotamer: Outliers : 0.00 % Allowed : 6.20 % Favored : 93.80 % 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: -3.47 (0.23), residues: 712 helix: -2.21 (0.17), residues: 515 sheet: None (None), residues: 0 loop : -1.95 (0.34), residues: 197 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 47 HIS 0.007 0.002 HIS B 75 PHE 0.015 0.003 PHE A 84 TYR 0.022 0.003 TYR F 98 ARG 0.019 0.001 ARG C 42 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 113 time to evaluate : 0.872 Fit side-chains REVERT: A 53 LYS cc_start: 0.8330 (tmmt) cc_final: 0.8125 (tmmt) REVERT: B 44 LYS cc_start: 0.8659 (tttt) cc_final: 0.8039 (mptt) REVERT: B 79 LYS cc_start: 0.8126 (mtmt) cc_final: 0.7485 (mtpp) REVERT: C 73 ASN cc_start: 0.8222 (t0) cc_final: 0.7834 (t0) REVERT: C 74 LYS cc_start: 0.7714 (mtmt) cc_final: 0.7454 (mttp) REVERT: C 95 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7536 (ttmm) REVERT: D 37 TYR cc_start: 0.8839 (m-80) cc_final: 0.8451 (m-80) REVERT: D 59 MET cc_start: 0.7932 (tpp) cc_final: 0.7606 (tpt) REVERT: E 62 ILE cc_start: 0.8163 (mt) cc_final: 0.7951 (mt) REVERT: G 36 LYS cc_start: 0.8438 (mptt) cc_final: 0.8155 (mptt) REVERT: G 90 ASP cc_start: 0.7445 (t0) cc_final: 0.7196 (t0) REVERT: H 99 ARG cc_start: 0.7969 (mtm-85) cc_final: 0.7768 (mtm110) outliers start: 0 outliers final: 0 residues processed: 113 average time/residue: 0.4126 time to fit residues: 58.1086 Evaluate side-chains 91 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 91 time to evaluate : 0.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 81 optimal weight: 8.9990 chunk 73 optimal weight: 10.0000 chunk 40 optimal weight: 0.6980 chunk 25 optimal weight: 3.9990 chunk 49 optimal weight: 4.9990 chunk 39 optimal weight: 0.9990 chunk 76 optimal weight: 7.9990 chunk 29 optimal weight: 0.8980 chunk 46 optimal weight: 0.8980 chunk 56 optimal weight: 5.9990 chunk 88 optimal weight: 8.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 GLN G 110 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7568 moved from start: 0.0697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 12496 Z= 0.217 Angle : 0.624 5.945 18125 Z= 0.374 Chirality : 0.036 0.164 2059 Planarity : 0.005 0.039 1283 Dihedral : 30.782 169.022 3964 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.98 % Favored : 99.02 % Rotamer: Outliers : 1.17 % Allowed : 8.54 % Favored : 90.28 % 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: -0.86 (0.29), residues: 712 helix: -0.08 (0.22), residues: 521 sheet: None (None), residues: 0 loop : -1.68 (0.36), residues: 191 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 86 HIS 0.004 0.001 HIS B 75 PHE 0.015 0.001 PHE E 67 TYR 0.015 0.002 TYR F 98 ARG 0.006 0.000 ARG G 11 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 97 time to evaluate : 0.901 Fit side-chains REVERT: B 44 LYS cc_start: 0.8662 (tttt) cc_final: 0.8024 (mptt) REVERT: B 79 LYS cc_start: 0.8069 (mtmt) cc_final: 0.7494 (mtpp) REVERT: C 74 LYS cc_start: 0.7655 (mtmt) cc_final: 0.7437 (mttp) REVERT: C 95 LYS cc_start: 0.7854 (mtmt) cc_final: 0.7632 (ttmm) REVERT: E 62 ILE cc_start: 0.8203 (mt) cc_final: 0.7974 (mt) REVERT: G 36 LYS cc_start: 0.8371 (mptt) cc_final: 0.8134 (mptt) outliers start: 7 outliers final: 5 residues processed: 99 average time/residue: 0.3872 time to fit residues: 48.5975 Evaluate side-chains 95 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 90 time to evaluate : 0.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 48 optimal weight: 0.7980 chunk 27 optimal weight: 1.9990 chunk 73 optimal weight: 10.0000 chunk 59 optimal weight: 3.9990 chunk 24 optimal weight: 1.9990 chunk 88 optimal weight: 10.0000 chunk 95 optimal weight: 10.0000 chunk 78 optimal weight: 10.0000 chunk 87 optimal weight: 7.9990 chunk 30 optimal weight: 10.0000 chunk 70 optimal weight: 10.0000 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 moved from start: 0.1422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.042 12496 Z= 0.323 Angle : 0.615 6.128 18125 Z= 0.365 Chirality : 0.038 0.145 2059 Planarity : 0.004 0.038 1283 Dihedral : 31.278 170.183 3964 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 2.18 % Allowed : 9.55 % Favored : 88.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.30), residues: 712 helix: 0.49 (0.22), residues: 524 sheet: None (None), residues: 0 loop : -1.47 (0.38), residues: 188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 86 HIS 0.005 0.001 HIS B 75 PHE 0.011 0.002 PHE A 67 TYR 0.012 0.002 TYR H 121 ARG 0.005 0.001 ARG C 42 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 99 time to evaluate : 0.908 Fit side-chains REVERT: A 79 THR cc_start: 0.8209 (p) cc_final: 0.7873 (p) REVERT: A 114 LEU cc_start: 0.8260 (mt) cc_final: 0.7942 (mp) REVERT: B 44 LYS cc_start: 0.8700 (tttt) cc_final: 0.7974 (mptt) REVERT: B 79 LYS cc_start: 0.8091 (mtmt) cc_final: 0.7472 (mtpp) REVERT: C 35 ARG cc_start: 0.7984 (mtm-85) cc_final: 0.7468 (mtm-85) REVERT: C 74 LYS cc_start: 0.7721 (mtmt) cc_final: 0.7483 (mttp) REVERT: D 59 MET cc_start: 0.8457 (tpp) cc_final: 0.8107 (tpt) REVERT: G 74 LYS cc_start: 0.8033 (mmtt) cc_final: 0.7727 (mmtt) outliers start: 13 outliers final: 11 residues processed: 107 average time/residue: 0.3613 time to fit residues: 49.9511 Evaluate side-chains 102 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 91 time to evaluate : 0.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 34 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain H residue 52 THR Chi-restraints excluded: chain H residue 119 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 87 optimal weight: 10.0000 chunk 66 optimal weight: 1.9990 chunk 45 optimal weight: 5.9990 chunk 9 optimal weight: 2.9990 chunk 42 optimal weight: 4.9990 chunk 59 optimal weight: 0.5980 chunk 88 optimal weight: 8.9990 chunk 93 optimal weight: 10.0000 chunk 46 optimal weight: 3.9990 chunk 83 optimal weight: 20.0000 chunk 25 optimal weight: 0.9980 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7601 moved from start: 0.1539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 12496 Z= 0.236 Angle : 0.586 5.836 18125 Z= 0.352 Chirality : 0.036 0.135 2059 Planarity : 0.004 0.047 1283 Dihedral : 31.252 170.721 3964 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 2.51 % Allowed : 11.06 % Favored : 86.43 % 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: 0.30 (0.30), residues: 712 helix: 0.82 (0.22), residues: 525 sheet: None (None), residues: 0 loop : -1.46 (0.38), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.008 0.001 PHE E 67 TYR 0.010 0.002 TYR E 110 ARG 0.007 0.000 ARG G 11 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 96 time to evaluate : 0.945 Fit side-chains REVERT: A 79 THR cc_start: 0.8097 (p) cc_final: 0.7768 (p) REVERT: A 114 LEU cc_start: 0.8385 (mt) cc_final: 0.8130 (mp) REVERT: B 44 LYS cc_start: 0.8703 (tttt) cc_final: 0.7882 (mptt) REVERT: B 79 LYS cc_start: 0.8076 (mtmt) cc_final: 0.7463 (mtpp) REVERT: C 35 ARG cc_start: 0.8009 (mtm-85) cc_final: 0.7457 (mtm-85) REVERT: C 74 LYS cc_start: 0.7711 (mtmt) cc_final: 0.7472 (mttp) REVERT: D 59 MET cc_start: 0.8444 (tpp) cc_final: 0.8067 (tpt) REVERT: G 74 LYS cc_start: 0.8026 (mmtt) cc_final: 0.7774 (mmtt) REVERT: G 112 GLN cc_start: 0.6373 (OUTLIER) cc_final: 0.5974 (pt0) outliers start: 15 outliers final: 12 residues processed: 103 average time/residue: 0.3628 time to fit residues: 48.3306 Evaluate side-chains 105 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 92 time to evaluate : 0.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 82 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 112 GLN Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 78 optimal weight: 10.0000 chunk 53 optimal weight: 0.8980 chunk 1 optimal weight: 4.9990 chunk 69 optimal weight: 20.0000 chunk 38 optimal weight: 0.8980 chunk 80 optimal weight: 8.9990 chunk 64 optimal weight: 5.9990 chunk 0 optimal weight: 6.9990 chunk 47 optimal weight: 0.9990 chunk 84 optimal weight: 10.0000 chunk 23 optimal weight: 5.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7606 moved from start: 0.1841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 12496 Z= 0.279 Angle : 0.585 6.171 18125 Z= 0.349 Chirality : 0.036 0.137 2059 Planarity : 0.004 0.037 1283 Dihedral : 31.222 171.000 3964 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 2.01 % Allowed : 12.06 % Favored : 85.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.30), residues: 712 helix: 1.03 (0.22), residues: 525 sheet: None (None), residues: 0 loop : -1.44 (0.38), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.009 0.001 PHE E 67 TYR 0.010 0.002 TYR D 40 ARG 0.007 0.001 ARG H 86 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 92 time to evaluate : 0.852 Fit side-chains REVERT: A 79 THR cc_start: 0.7989 (p) cc_final: 0.7657 (p) REVERT: A 114 LEU cc_start: 0.8416 (mt) cc_final: 0.8165 (mp) REVERT: B 44 LYS cc_start: 0.8706 (tttt) cc_final: 0.7892 (mttt) REVERT: B 79 LYS cc_start: 0.8095 (mtmt) cc_final: 0.7477 (mtpp) REVERT: B 91 LYS cc_start: 0.8589 (ttmm) cc_final: 0.8384 (ttmm) REVERT: C 35 ARG cc_start: 0.8019 (mtm-85) cc_final: 0.7553 (mtm-85) REVERT: D 59 MET cc_start: 0.8449 (tpp) cc_final: 0.8021 (tpt) REVERT: G 35 ARG cc_start: 0.8254 (mtm-85) cc_final: 0.7894 (ttm-80) REVERT: G 74 LYS cc_start: 0.7921 (mmtt) cc_final: 0.7621 (mmtt) REVERT: G 112 GLN cc_start: 0.6128 (OUTLIER) cc_final: 0.5646 (pt0) outliers start: 12 outliers final: 10 residues processed: 98 average time/residue: 0.3794 time to fit residues: 47.5871 Evaluate side-chains 102 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 91 time to evaluate : 0.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 112 GLN Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 31 optimal weight: 0.7980 chunk 84 optimal weight: 10.0000 chunk 18 optimal weight: 8.9990 chunk 55 optimal weight: 0.8980 chunk 23 optimal weight: 5.9990 chunk 93 optimal weight: 9.9990 chunk 77 optimal weight: 8.9990 chunk 43 optimal weight: 0.3980 chunk 7 optimal weight: 1.9990 chunk 49 optimal weight: 4.9990 chunk 90 optimal weight: 7.9990 overall best weight: 1.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.1884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 12496 Z= 0.218 Angle : 0.563 6.742 18125 Z= 0.340 Chirality : 0.034 0.135 2059 Planarity : 0.004 0.047 1283 Dihedral : 31.203 171.512 3964 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 2.18 % Allowed : 12.90 % Favored : 84.92 % 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: 0.78 (0.30), residues: 712 helix: 1.21 (0.22), residues: 525 sheet: None (None), residues: 0 loop : -1.43 (0.38), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.008 0.001 PHE E 67 TYR 0.011 0.001 TYR E 110 ARG 0.006 0.000 ARG G 11 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 90 time to evaluate : 0.835 Fit side-chains REVERT: A 79 THR cc_start: 0.7967 (p) cc_final: 0.7636 (p) REVERT: A 114 LEU cc_start: 0.8391 (mt) cc_final: 0.8153 (mp) REVERT: B 44 LYS cc_start: 0.8711 (tttt) cc_final: 0.7886 (mttt) REVERT: B 79 LYS cc_start: 0.8083 (mtmt) cc_final: 0.7455 (mtpp) REVERT: C 35 ARG cc_start: 0.8012 (mtm-85) cc_final: 0.7528 (mtm-85) REVERT: D 59 MET cc_start: 0.8423 (tpp) cc_final: 0.8167 (tpt) REVERT: G 74 LYS cc_start: 0.7923 (mmtt) cc_final: 0.7635 (mmtt) REVERT: G 112 GLN cc_start: 0.6077 (OUTLIER) cc_final: 0.5560 (pt0) outliers start: 13 outliers final: 12 residues processed: 96 average time/residue: 0.3574 time to fit residues: 44.3491 Evaluate side-chains 101 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 88 time to evaluate : 0.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 76 THR Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 110 ASN Chi-restraints excluded: chain G residue 112 GLN Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 10 optimal weight: 1.9990 chunk 53 optimal weight: 0.8980 chunk 68 optimal weight: 4.9990 chunk 79 optimal weight: 10.0000 chunk 52 optimal weight: 0.3980 chunk 93 optimal weight: 10.0000 chunk 58 optimal weight: 4.9990 chunk 56 optimal weight: 0.0370 chunk 43 optimal weight: 0.0270 chunk 57 optimal weight: 1.9990 chunk 37 optimal weight: 6.9990 overall best weight: 0.6718 ------------------------------------------------------------------------------- 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: 0.7554 moved from start: 0.1993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 12496 Z= 0.160 Angle : 0.532 5.702 18125 Z= 0.326 Chirality : 0.033 0.147 2059 Planarity : 0.003 0.035 1283 Dihedral : 31.038 172.518 3964 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 2.35 % Allowed : 13.07 % Favored : 84.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.31), residues: 712 helix: 1.61 (0.22), residues: 524 sheet: None (None), residues: 0 loop : -1.26 (0.38), residues: 188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP E 47 HIS 0.003 0.000 HIS B 75 PHE 0.008 0.001 PHE E 67 TYR 0.012 0.001 TYR D 40 ARG 0.006 0.000 ARG H 86 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 87 time to evaluate : 0.889 Fit side-chains REVERT: A 79 THR cc_start: 0.7723 (p) cc_final: 0.7367 (p) REVERT: A 114 LEU cc_start: 0.8201 (mt) cc_final: 0.7926 (mp) REVERT: B 44 LYS cc_start: 0.8711 (tttt) cc_final: 0.7938 (mptt) REVERT: B 79 LYS cc_start: 0.8045 (mtmt) cc_final: 0.7428 (mtpp) REVERT: B 91 LYS cc_start: 0.8626 (ttmm) cc_final: 0.8400 (ttmm) REVERT: C 35 ARG cc_start: 0.7937 (mtm-85) cc_final: 0.7341 (mtm-85) REVERT: D 59 MET cc_start: 0.8366 (tpp) cc_final: 0.8136 (tpt) REVERT: G 51 MET cc_start: 0.8009 (tpp) cc_final: 0.7561 (tpp) REVERT: G 74 LYS cc_start: 0.7906 (mmtt) cc_final: 0.7639 (mmtt) REVERT: G 112 GLN cc_start: 0.5974 (OUTLIER) cc_final: 0.5487 (pt0) outliers start: 14 outliers final: 11 residues processed: 96 average time/residue: 0.3666 time to fit residues: 45.2162 Evaluate side-chains 97 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 85 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 108 LEU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain E residue 133 ARG Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 112 GLN Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 55 optimal weight: 0.9980 chunk 28 optimal weight: 0.6980 chunk 18 optimal weight: 7.9990 chunk 59 optimal weight: 0.3980 chunk 63 optimal weight: 0.8980 chunk 46 optimal weight: 0.8980 chunk 8 optimal weight: 0.7980 chunk 73 optimal weight: 10.0000 chunk 85 optimal weight: 10.0000 chunk 89 optimal weight: 7.9990 chunk 81 optimal weight: 8.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7519 moved from start: 0.2237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 12496 Z= 0.165 Angle : 0.523 5.936 18125 Z= 0.320 Chirality : 0.032 0.147 2059 Planarity : 0.003 0.043 1283 Dihedral : 30.777 172.528 3964 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 1.51 % Allowed : 13.74 % Favored : 84.76 % 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: 1.85 (0.31), residues: 712 helix: 2.04 (0.22), residues: 522 sheet: None (None), residues: 0 loop : -1.13 (0.39), residues: 190 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 47 HIS 0.003 0.000 HIS F 75 PHE 0.011 0.001 PHE E 67 TYR 0.012 0.001 TYR D 40 ARG 0.012 0.000 ARG H 86 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 87 time to evaluate : 0.800 Fit side-chains REVERT: A 79 THR cc_start: 0.7614 (p) cc_final: 0.7257 (p) REVERT: A 114 LEU cc_start: 0.8150 (mt) cc_final: 0.7886 (mp) REVERT: B 44 LYS cc_start: 0.8689 (tttt) cc_final: 0.7836 (mptt) REVERT: B 79 LYS cc_start: 0.8039 (mtmt) cc_final: 0.7421 (mtpp) REVERT: B 91 LYS cc_start: 0.8608 (ttmm) cc_final: 0.8372 (ttmm) REVERT: C 35 ARG cc_start: 0.7948 (mtm-85) cc_final: 0.7378 (mtm-85) REVERT: D 59 MET cc_start: 0.8312 (tpp) cc_final: 0.8109 (tpt) REVERT: G 36 LYS cc_start: 0.8459 (mptt) cc_final: 0.8200 (mptt) REVERT: G 74 LYS cc_start: 0.7943 (mmtt) cc_final: 0.7704 (mmtt) outliers start: 9 outliers final: 8 residues processed: 92 average time/residue: 0.3603 time to fit residues: 42.8300 Evaluate side-chains 92 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 84 time to evaluate : 0.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain E residue 133 ARG Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 87 optimal weight: 10.0000 chunk 89 optimal weight: 7.9990 chunk 52 optimal weight: 2.9990 chunk 37 optimal weight: 0.7980 chunk 68 optimal weight: 7.9990 chunk 26 optimal weight: 0.9980 chunk 78 optimal weight: 10.0000 chunk 82 optimal weight: 10.0000 chunk 86 optimal weight: 10.0000 chunk 57 optimal weight: 0.8980 chunk 92 optimal weight: 8.9990 overall best weight: 2.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 110 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.2174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 12496 Z= 0.276 Angle : 0.573 5.852 18125 Z= 0.342 Chirality : 0.035 0.133 2059 Planarity : 0.004 0.037 1283 Dihedral : 31.144 170.041 3964 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.54 % Favored : 98.46 % Rotamer: Outliers : 1.68 % Allowed : 13.23 % Favored : 85.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.47 (0.31), residues: 712 helix: 1.76 (0.22), residues: 523 sheet: None (None), residues: 0 loop : -1.27 (0.38), residues: 189 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.009 0.001 PHE A 78 TYR 0.016 0.002 TYR H 83 ARG 0.008 0.001 ARG H 86 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 86 time to evaluate : 0.779 Fit side-chains REVERT: A 49 LYS cc_start: 0.8733 (mtpt) cc_final: 0.8454 (mtmt) REVERT: A 79 THR cc_start: 0.7967 (p) cc_final: 0.7631 (p) REVERT: A 114 LEU cc_start: 0.8420 (mt) cc_final: 0.8197 (mp) REVERT: B 44 LYS cc_start: 0.8687 (tttt) cc_final: 0.7860 (mttt) REVERT: B 79 LYS cc_start: 0.8098 (mtmt) cc_final: 0.7476 (mtpp) REVERT: B 91 LYS cc_start: 0.8686 (ttmm) cc_final: 0.8453 (ttmm) REVERT: C 35 ARG cc_start: 0.7985 (mtm-85) cc_final: 0.7498 (mtm-85) REVERT: D 59 MET cc_start: 0.8402 (tpp) cc_final: 0.8113 (tpt) REVERT: G 74 LYS cc_start: 0.7937 (mmtt) cc_final: 0.7689 (mmtt) outliers start: 10 outliers final: 10 residues processed: 94 average time/residue: 0.3867 time to fit residues: 46.1606 Evaluate side-chains 95 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 85 time to evaluate : 0.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 50 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain E residue 133 ARG Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 110 ASN Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 56 optimal weight: 7.9990 chunk 43 optimal weight: 5.9990 chunk 64 optimal weight: 5.9990 chunk 96 optimal weight: 10.0000 chunk 88 optimal weight: 10.0000 chunk 76 optimal weight: 7.9990 chunk 7 optimal weight: 0.5980 chunk 59 optimal weight: 2.9990 chunk 47 optimal weight: 0.9980 chunk 61 optimal weight: 4.9990 chunk 81 optimal weight: 10.0000 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 ASN G 110 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.2178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 12496 Z= 0.303 Angle : 0.800 59.198 18125 Z= 0.482 Chirality : 0.037 0.499 2059 Planarity : 0.004 0.068 1283 Dihedral : 31.148 170.063 3964 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 1.84 % Allowed : 13.40 % Favored : 84.76 % Cbeta Deviations : 0.15 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.42 (0.30), residues: 712 helix: 1.72 (0.22), residues: 523 sheet: None (None), residues: 0 loop : -1.28 (0.38), residues: 189 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.009 0.001 PHE A 78 TYR 0.014 0.002 TYR H 83 ARG 0.007 0.001 ARG H 86 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1424 Ramachandran restraints generated. 712 Oldfield, 0 Emsley, 712 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 85 time to evaluate : 0.948 Fit side-chains REVERT: A 49 LYS cc_start: 0.8737 (mtpt) cc_final: 0.8462 (mtmt) REVERT: A 79 THR cc_start: 0.7966 (p) cc_final: 0.7638 (p) REVERT: A 114 LEU cc_start: 0.8422 (mt) cc_final: 0.8198 (mp) REVERT: B 44 LYS cc_start: 0.8686 (tttt) cc_final: 0.7859 (mttt) REVERT: B 79 LYS cc_start: 0.8102 (mtmt) cc_final: 0.7478 (mtpp) REVERT: B 91 LYS cc_start: 0.8687 (ttmm) cc_final: 0.8452 (ttmm) REVERT: C 35 ARG cc_start: 0.7986 (mtm-85) cc_final: 0.7498 (mtm-85) REVERT: D 59 MET cc_start: 0.8404 (tpp) cc_final: 0.8113 (tpt) REVERT: G 74 LYS cc_start: 0.7937 (mmtt) cc_final: 0.7693 (mmtt) outliers start: 11 outliers final: 10 residues processed: 93 average time/residue: 0.3862 time to fit residues: 45.8460 Evaluate side-chains 94 residues out of total 597 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 84 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 50 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain E residue 82 VAL Chi-restraints excluded: chain E residue 120 THR Chi-restraints excluded: chain E residue 133 ARG Chi-restraints excluded: chain F residue 25 ASN Chi-restraints excluded: chain G residue 15 LYS Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain H residue 52 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 97 random chunks: chunk 23 optimal weight: 4.9990 chunk 70 optimal weight: 10.0000 chunk 11 optimal weight: 0.8980 chunk 21 optimal weight: 10.0000 chunk 77 optimal weight: 8.9990 chunk 32 optimal weight: 4.9990 chunk 79 optimal weight: 10.0000 chunk 9 optimal weight: 1.9990 chunk 14 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 4 optimal weight: 0.8980 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.179791 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.134455 restraints weight = 13566.777| |-----------------------------------------------------------------------------| r_work (start): 0.3462 rms_B_bonded: 0.88 r_work: 0.3322 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.3197 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.3197 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.2180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.210 12496 Z= 0.341 Angle : 0.927 59.004 18125 Z= 0.575 Chirality : 0.045 1.203 2059 Planarity : 0.005 0.104 1283 Dihedral : 31.148 170.073 3964 Min Nonbonded Distance : 1.805 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 1.68 % Allowed : 13.23 % Favored : 85.09 % Cbeta Deviations : 0.15 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.42 (0.30), residues: 712 helix: 1.72 (0.22), residues: 523 sheet: None (None), residues: 0 loop : -1.29 (0.38), residues: 189 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 86 HIS 0.004 0.001 HIS B 75 PHE 0.009 0.001 PHE A 67 TYR 0.013 0.002 TYR H 83 ARG 0.007 0.000 ARG H 86 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2064.16 seconds wall clock time: 38 minutes 12.66 seconds (2292.66 seconds total)