Starting phenix.real_space_refine on Sat Jul 20 20:29:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.44 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jla_36390/07_2024/8jla_36390.cif" } resolution = 3.44 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= 0.003 sd= 0.033 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 312 5.49 5 S 14 5.16 5 C 6761 2.51 5 N 2309 2.21 5 O 2918 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 50": "OE1" <-> "OE2" Residue "A GLU 133": "OE1" <-> "OE2" Residue "B GLU 52": "OE1" <-> "OE2" Residue "B GLU 53": "OE1" <-> "OE2" Residue "B GLU 63": "OE1" <-> "OE2" Residue "B GLU 74": "OE1" <-> "OE2" Residue "C GLU 61": "OE1" <-> "OE2" Residue "C GLU 64": "OE1" <-> "OE2" Residue "C GLU 91": "OE1" <-> "OE2" Residue "D GLU 35": "OE1" <-> "OE2" Residue "D GLU 71": "OE1" <-> "OE2" Residue "D GLU 105": "OE1" <-> "OE2" Residue "E GLU 50": "OE1" <-> "OE2" Residue "E GLU 73": "OE1" <-> "OE2" Residue "E GLU 94": "OE1" <-> "OE2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "G GLU 41": "OE1" <-> "OE2" Residue "G GLU 61": "OE1" <-> "OE2" Residue "G GLU 92": "OE1" <-> "OE2" Residue "H GLU 35": "OE1" <-> "OE2" Residue "H GLU 71": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 12314 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 790 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "B" Number of atoms: 619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 619 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "C" Number of atoms: 826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 826 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "D" Number of atoms: 724 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 724 Classifications: {'peptide': 93} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 2, 'TRANS': 90} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 790 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "F" Number of atoms: 619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 619 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "G" Number of atoms: 826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 826 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "H" Number of atoms: 724 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 724 Classifications: {'peptide': 93} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 2, 'TRANS': 90} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 3200 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 3200 Classifications: {'DNA': 156} Link IDs: {'rna3p': 155} Chain: "J" Number of atoms: 3196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 3196 Classifications: {'DNA': 156} Link IDs: {'rna3p': 155} Time building chain proxies: 6.90, per 1000 atoms: 0.56 Number of scatterers: 12314 At special positions: 0 Unit cell: (74.2, 121.9, 129.32, 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 14 16.00 P 312 15.00 O 2918 8.00 N 2309 7.00 C 6761 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: 6.80 Conformation dependent library (CDL) restraints added in 1.3 seconds 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1388 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 9 sheets defined 73.7% alpha, 2.7% beta 156 base pairs and 283 stacking pairs defined. Time for finding SS restraints: 6.73 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 Processing helix chain 'A' and resid 63 through 76 Processing helix chain 'A' and resid 85 through 114 removed outlier: 3.557A pdb=" N ALA A 114 " --> pdb=" O CYS A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 132 removed outlier: 3.558A pdb=" N ILE A 124 " --> pdb=" O MET A 120 " (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 49 through 76 removed outlier: 3.716A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 93 removed outlier: 3.559A pdb=" N VAL B 86 " --> pdb=" O THR B 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 36 Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.528A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 89 Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'D' and resid 37 through 49 Processing helix chain 'D' and resid 55 through 84 Processing helix chain 'D' and resid 90 through 102 Processing helix chain 'D' and resid 104 through 123 removed outlier: 3.763A pdb=" N LYS D 108 " --> pdb=" O GLY D 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 57 Processing helix chain 'E' and resid 63 through 77 removed outlier: 4.024A pdb=" N ASP E 77 " --> pdb=" O GLU E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 114 Processing helix chain 'E' and resid 120 through 132 removed outlier: 3.545A pdb=" N ILE E 124 " --> pdb=" O MET E 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 29 Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 49 through 76 removed outlier: 3.714A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 36 Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.481A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 89 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'G' and resid 112 through 116 Processing helix chain 'H' and resid 37 through 49 Processing helix chain 'H' and resid 55 through 84 Processing helix chain 'H' and resid 90 through 102 Processing helix chain 'H' and resid 104 through 123 removed outlier: 3.761A pdb=" N LYS H 108 " --> pdb=" O GLY H 104 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER H 123 " --> pdb=" O THR H 119 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.854A pdb=" N ARG A 83 " --> 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 118 through 119 removed outlier: 3.500A pdb=" N ILE A 119 " --> pdb=" O ARG B 45 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'B' and resid 97 through 98 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.334A 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 77 through 78 Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 102 removed outlier: 6.765A pdb=" N THR C 101 " --> pdb=" O TYR F 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 7.085A pdb=" N ARG E 83 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'E' and resid 118 through 119 Processing sheet with id=AA9, first strand: chain 'G' and resid 77 through 78 403 hydrogen bonds defined for protein. 1185 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 401 hydrogen bonds 802 hydrogen bond angles 0 basepair planarities 156 basepair parallelities 283 stacking parallelities Total time for adding SS restraints: 4.62 Time building geometry restraints manager: 7.13 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: 2149 1.33 - 1.45: 4573 1.45 - 1.57: 5804 1.57 - 1.69: 622 1.69 - 1.81: 24 Bond restraints: 13172 Sorted by residual: bond pdb=" CZ ARG C 88 " pdb=" NH2 ARG C 88 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 9.83e+00 bond pdb=" CZ ARG G 88 " pdb=" NH2 ARG G 88 " ideal model delta sigma weight residual 1.330 1.290 0.040 1.30e-02 5.92e+03 9.58e+00 bond pdb=" CZ ARG B 78 " pdb=" NH2 ARG B 78 " ideal model delta sigma weight residual 1.330 1.291 0.039 1.30e-02 5.92e+03 9.02e+00 bond pdb=" CZ ARG B 35 " pdb=" NH2 ARG B 35 " ideal model delta sigma weight residual 1.330 1.292 0.038 1.30e-02 5.92e+03 8.69e+00 bond pdb=" CZ ARG B 67 " pdb=" NH2 ARG B 67 " ideal model delta sigma weight residual 1.330 1.293 0.037 1.30e-02 5.92e+03 8.09e+00 ... (remaining 13167 not shown) Histogram of bond angle deviations from ideal: 97.80 - 104.75: 1141 104.75 - 111.70: 6859 111.70 - 118.65: 3731 118.65 - 125.60: 6346 125.60 - 132.55: 1053 Bond angle restraints: 19130 Sorted by residual: angle pdb=" CA LEU A 65 " pdb=" C LEU A 65 " pdb=" N PRO A 66 " ideal model delta sigma weight residual 120.52 124.12 -3.60 8.30e-01 1.45e+00 1.88e+01 angle pdb=" C4' DG J -53 " pdb=" O4' DG J -53 " pdb=" C1' DG J -53 " ideal model delta sigma weight residual 109.70 103.73 5.97 1.50e+00 4.44e-01 1.58e+01 angle pdb=" CD ARG B 35 " pdb=" NE ARG B 35 " pdb=" CZ ARG B 35 " ideal model delta sigma weight residual 124.40 129.76 -5.36 1.40e+00 5.10e-01 1.46e+01 angle pdb=" C GLN E 93 " pdb=" N GLU E 94 " pdb=" CA GLU E 94 " ideal model delta sigma weight residual 120.44 125.22 -4.78 1.30e+00 5.92e-01 1.35e+01 angle pdb=" C4' DC J 37 " pdb=" O4' DC J 37 " pdb=" C1' DC J 37 " ideal model delta sigma weight residual 109.70 104.35 5.35 1.50e+00 4.44e-01 1.27e+01 ... (remaining 19125 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.00: 5506 33.00 - 65.99: 1547 65.99 - 98.99: 39 98.99 - 131.98: 0 131.98 - 164.98: 2 Dihedral angle restraints: 7094 sinusoidal: 4936 harmonic: 2158 Sorted by residual: dihedral pdb=" C4' DT J 54 " pdb=" C3' DT J 54 " pdb=" O3' DT J 54 " pdb=" P DC J 55 " ideal model delta sinusoidal sigma weight residual 220.00 55.02 164.98 1 3.50e+01 8.16e-04 1.54e+01 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 68.92 151.08 1 3.50e+01 8.16e-04 1.47e+01 dihedral pdb=" C LYS C 74 " pdb=" N LYS C 74 " pdb=" CA LYS C 74 " pdb=" CB LYS C 74 " ideal model delta harmonic sigma weight residual -122.60 -131.76 9.16 0 2.50e+00 1.60e-01 1.34e+01 ... (remaining 7091 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.068: 1830 0.068 - 0.136: 307 0.136 - 0.204: 31 0.204 - 0.272: 5 0.272 - 0.340: 1 Chirality restraints: 2174 Sorted by residual: chirality pdb=" C4' DG J -53 " pdb=" C5' DG J -53 " pdb=" O4' DG J -53 " pdb=" C3' DG J -53 " both_signs ideal model delta sigma weight residual False -2.53 -2.19 -0.34 2.00e-01 2.50e+01 2.88e+00 chirality pdb=" CA ILE G 102 " pdb=" N ILE G 102 " pdb=" C ILE G 102 " pdb=" CB ILE G 102 " both_signs ideal model delta sigma weight residual False 2.43 2.67 -0.24 2.00e-01 2.50e+01 1.42e+00 chirality pdb=" C4' DC J 37 " pdb=" C5' DC J 37 " pdb=" O4' DC J 37 " pdb=" C3' DC J 37 " both_signs ideal model delta sigma weight residual False -2.53 -2.29 -0.23 2.00e-01 2.50e+01 1.35e+00 ... (remaining 2171 not shown) Planarity restraints: 1340 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DA I 43 " 0.003 2.00e-02 2.50e+03 2.73e-02 2.05e+01 pdb=" N9 DA I 43 " -0.064 2.00e-02 2.50e+03 pdb=" C8 DA I 43 " 0.060 2.00e-02 2.50e+03 pdb=" N7 DA I 43 " -0.010 2.00e-02 2.50e+03 pdb=" C5 DA I 43 " -0.004 2.00e-02 2.50e+03 pdb=" C6 DA I 43 " -0.003 2.00e-02 2.50e+03 pdb=" N6 DA I 43 " -0.010 2.00e-02 2.50e+03 pdb=" N1 DA I 43 " 0.006 2.00e-02 2.50e+03 pdb=" C2 DA I 43 " 0.010 2.00e-02 2.50e+03 pdb=" N3 DA I 43 " 0.010 2.00e-02 2.50e+03 pdb=" C4 DA I 43 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR H 42 " -0.059 2.00e-02 2.50e+03 3.14e-02 1.97e+01 pdb=" CG TYR H 42 " 0.022 2.00e-02 2.50e+03 pdb=" CD1 TYR H 42 " 0.025 2.00e-02 2.50e+03 pdb=" CD2 TYR H 42 " 0.025 2.00e-02 2.50e+03 pdb=" CE1 TYR H 42 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR H 42 " 0.017 2.00e-02 2.50e+03 pdb=" CZ TYR H 42 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR H 42 " -0.047 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT I -59 " 0.040 2.00e-02 2.50e+03 2.45e-02 1.51e+01 pdb=" N1 DT I -59 " -0.064 2.00e-02 2.50e+03 pdb=" C2 DT I -59 " 0.015 2.00e-02 2.50e+03 pdb=" O2 DT I -59 " -0.006 2.00e-02 2.50e+03 pdb=" N3 DT I -59 " 0.002 2.00e-02 2.50e+03 pdb=" C4 DT I -59 " 0.003 2.00e-02 2.50e+03 pdb=" O4 DT I -59 " 0.007 2.00e-02 2.50e+03 pdb=" C5 DT I -59 " 0.003 2.00e-02 2.50e+03 pdb=" C7 DT I -59 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DT I -59 " -0.001 2.00e-02 2.50e+03 ... (remaining 1337 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.27: 4 2.27 - 2.92: 4692 2.92 - 3.58: 19109 3.58 - 4.24: 33457 4.24 - 4.90: 49191 Nonbonded interactions: 106453 Sorted by model distance: nonbonded pdb=" O THR A 80 " pdb=" OD1 ASP A 81 " model vdw 1.607 3.040 nonbonded pdb=" O GLN G 24 " pdb=" CD1 TYR H 40 " model vdw 1.896 3.340 nonbonded pdb=" OH TYR H 40 " pdb=" OP1 DG I 48 " model vdw 1.950 2.440 nonbonded pdb=" OG1 THR F 82 " pdb=" OD2 ASP F 85 " model vdw 2.158 2.440 nonbonded pdb=" C THR A 80 " pdb=" OD1 ASP A 81 " model vdw 2.335 3.270 ... (remaining 106448 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' } ncs_group { reference = chain 'D' selection = chain 'H' } ncs_group { reference = (chain 'I' and (resid -77 through -1 or resid 1 through 77)) selection = (chain 'J' and (resid -77 through -1 or resid 1 through 77)) } 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: 0.670 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: 0.480 Check model and map are aligned: 0.090 Set scattering table: 0.110 Process input model: 42.030 Find NCS groups from input model: 0.490 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7980 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 0.069 13172 Z= 0.343 Angle : 0.884 7.104 19130 Z= 0.570 Chirality : 0.052 0.340 2174 Planarity : 0.010 0.135 1340 Dihedral : 28.206 164.979 5706 Min Nonbonded Distance : 1.607 Molprobity Statistics. All-atom Clashscore : 3.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Rotamer: Outliers : 0.16 % Allowed : 11.94 % Favored : 87.90 % 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: 0.68 (0.27), residues: 732 helix: 0.81 (0.20), residues: 514 sheet: None (None), residues: 0 loop : -0.18 (0.38), residues: 218 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.002 HIS C 82 PHE 0.027 0.002 PHE E 84 TYR 0.059 0.004 TYR H 42 ARG 0.010 0.001 ARG G 29 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 236 time to evaluate : 0.856 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 90 MET cc_start: 0.8487 (mmm) cc_final: 0.8263 (mmm) REVERT: C 42 ARG cc_start: 0.8239 (mtp85) cc_final: 0.8034 (mtp85) REVERT: C 68 ASN cc_start: 0.8046 (m-40) cc_final: 0.7754 (m-40) REVERT: C 74 LYS cc_start: 0.7782 (mttt) cc_final: 0.7574 (mttt) REVERT: C 95 LYS cc_start: 0.8904 (ttmt) cc_final: 0.8650 (ttmm) REVERT: C 99 ARG cc_start: 0.7780 (mmm160) cc_final: 0.7569 (mmm160) REVERT: D 57 LYS cc_start: 0.8900 (mmmt) cc_final: 0.8632 (mmmm) REVERT: E 59 GLU cc_start: 0.7810 (pm20) cc_final: 0.7477 (pm20) REVERT: F 25 ASN cc_start: 0.6886 (m-40) cc_final: 0.5997 (m-40) REVERT: G 13 LYS cc_start: 0.8298 (mmmm) cc_final: 0.8036 (mmmm) REVERT: G 18 SER cc_start: 0.8832 (m) cc_final: 0.8608 (p) REVERT: G 63 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8157 (mt) REVERT: G 73 ASN cc_start: 0.8198 (t0) cc_final: 0.7842 (t0) REVERT: H 57 LYS cc_start: 0.8680 (mmmm) cc_final: 0.8410 (mmmm) outliers start: 1 outliers final: 0 residues processed: 237 average time/residue: 0.4441 time to fit residues: 128.7729 Evaluate side-chains 207 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 206 time to evaluate : 0.792 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 63 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 84 optimal weight: 3.9990 chunk 75 optimal weight: 2.9990 chunk 42 optimal weight: 2.9990 chunk 25 optimal weight: 4.9990 chunk 51 optimal weight: 4.9990 chunk 40 optimal weight: 0.9980 chunk 78 optimal weight: 2.9990 chunk 30 optimal weight: 0.9980 chunk 47 optimal weight: 2.9990 chunk 58 optimal weight: 0.7980 chunk 90 optimal weight: 2.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 HIS C 73 ASN D 47 GLN D 84 ASN E 125 GLN F 27 GLN F 75 HIS G 31 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8121 moved from start: 0.2620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.043 13172 Z= 0.333 Angle : 0.640 5.104 19130 Z= 0.388 Chirality : 0.040 0.153 2174 Planarity : 0.005 0.039 1340 Dihedral : 30.258 162.169 4238 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 3.39 % Allowed : 16.94 % Favored : 79.68 % 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: 3.13 (0.30), residues: 732 helix: 2.84 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.00 (0.39), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS D 82 PHE 0.012 0.002 PHE E 84 TYR 0.023 0.002 TYR F 88 ARG 0.009 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 240 time to evaluate : 0.810 Fit side-chains revert: symmetry clash REVERT: A 54 TYR cc_start: 0.8746 (m-80) cc_final: 0.8472 (m-80) REVERT: A 59 GLU cc_start: 0.7782 (pm20) cc_final: 0.7229 (pm20) REVERT: C 61 GLU cc_start: 0.7634 (tp30) cc_final: 0.7230 (tp30) REVERT: C 74 LYS cc_start: 0.8261 (mttt) cc_final: 0.8011 (mttt) REVERT: C 99 ARG cc_start: 0.7832 (mmm160) cc_final: 0.7585 (mmm160) REVERT: D 83 TYR cc_start: 0.8006 (m-10) cc_final: 0.7787 (m-10) REVERT: D 91 SER cc_start: 0.8731 (p) cc_final: 0.8479 (p) REVERT: D 120 LYS cc_start: 0.8610 (ttmm) cc_final: 0.8407 (mmmm) REVERT: E 120 MET cc_start: 0.8398 (mtm) cc_final: 0.8087 (mtm) REVERT: F 79 LYS cc_start: 0.8675 (OUTLIER) cc_final: 0.8459 (mtmm) REVERT: F 84 MET cc_start: 0.8401 (mmm) cc_final: 0.8055 (mmm) REVERT: G 13 LYS cc_start: 0.8627 (mmmm) cc_final: 0.8314 (mmmm) REVERT: G 73 ASN cc_start: 0.8160 (t0) cc_final: 0.7726 (t0) REVERT: H 35 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7299 (mt-10) REVERT: H 83 TYR cc_start: 0.8153 (m-10) cc_final: 0.7892 (m-10) REVERT: H 116 LYS cc_start: 0.8766 (ttmt) cc_final: 0.8546 (ttpp) REVERT: H 120 LYS cc_start: 0.8886 (tttp) cc_final: 0.8583 (ttmm) REVERT: H 123 SER cc_start: 0.9291 (m) cc_final: 0.9084 (p) outliers start: 21 outliers final: 15 residues processed: 243 average time/residue: 0.3803 time to fit residues: 117.1725 Evaluate side-chains 241 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 225 time to evaluate : 0.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 56 LYS Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 58 THR Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 47 SER Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain H residue 118 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 50 optimal weight: 0.9980 chunk 28 optimal weight: 3.9990 chunk 75 optimal weight: 2.9990 chunk 61 optimal weight: 2.9990 chunk 25 optimal weight: 0.8980 chunk 90 optimal weight: 2.9990 chunk 98 optimal weight: 3.9990 chunk 81 optimal weight: 2.9990 chunk 31 optimal weight: 0.0470 chunk 72 optimal weight: 2.9990 chunk 89 optimal weight: 2.9990 overall best weight: 1.5882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 55 GLN A 125 GLN ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 ASN D 47 GLN D 82 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8137 moved from start: 0.3194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 13172 Z= 0.294 Angle : 0.601 8.506 19130 Z= 0.364 Chirality : 0.038 0.149 2174 Planarity : 0.005 0.041 1340 Dihedral : 30.067 163.472 4236 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 4.52 % Allowed : 21.29 % Favored : 74.19 % 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: 3.45 (0.30), residues: 732 helix: 3.15 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.11 (0.39), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS D 82 PHE 0.017 0.002 PHE F 100 TYR 0.019 0.002 TYR C 39 ARG 0.010 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 227 time to evaluate : 0.952 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7780 (pm20) cc_final: 0.7179 (pm20) REVERT: A 60 LEU cc_start: 0.8651 (mp) cc_final: 0.8289 (mt) REVERT: B 25 ASN cc_start: 0.7653 (m-40) cc_final: 0.7422 (m-40) REVERT: C 40 SER cc_start: 0.8906 (m) cc_final: 0.8515 (p) REVERT: C 42 ARG cc_start: 0.8587 (mtp85) cc_final: 0.8223 (mtp85) REVERT: C 99 ARG cc_start: 0.7760 (mmm160) cc_final: 0.7523 (mmm160) REVERT: D 52 THR cc_start: 0.8787 (m) cc_final: 0.8535 (t) REVERT: D 83 TYR cc_start: 0.8147 (m-10) cc_final: 0.7781 (m-10) REVERT: D 91 SER cc_start: 0.8715 (p) cc_final: 0.8471 (p) REVERT: F 84 MET cc_start: 0.8420 (mmm) cc_final: 0.8054 (mmm) REVERT: G 13 LYS cc_start: 0.8746 (mmmm) cc_final: 0.8401 (mmmm) REVERT: G 73 ASN cc_start: 0.8182 (t0) cc_final: 0.7830 (t0) REVERT: G 74 LYS cc_start: 0.8670 (mmmm) cc_final: 0.8429 (mmmm) REVERT: H 71 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8233 (tm-30) REVERT: H 83 TYR cc_start: 0.8170 (m-10) cc_final: 0.7849 (m-10) REVERT: H 120 LYS cc_start: 0.8891 (tttp) cc_final: 0.8537 (ttmm) REVERT: H 123 SER cc_start: 0.9300 (m) cc_final: 0.9025 (p) outliers start: 28 outliers final: 21 residues processed: 232 average time/residue: 0.3838 time to fit residues: 112.5473 Evaluate side-chains 243 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 222 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 119 THR Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 55 SER Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 118 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 68 optimal weight: 4.9990 chunk 47 optimal weight: 0.7980 chunk 10 optimal weight: 1.9990 chunk 43 optimal weight: 0.9990 chunk 61 optimal weight: 2.9990 chunk 91 optimal weight: 2.9990 chunk 96 optimal weight: 2.9990 chunk 86 optimal weight: 3.9990 chunk 26 optimal weight: 1.9990 chunk 80 optimal weight: 3.9990 chunk 54 optimal weight: 2.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 ASN D 47 GLN D 82 HIS H 84 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.3648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 13172 Z= 0.318 Angle : 0.605 10.172 19130 Z= 0.367 Chirality : 0.038 0.145 2174 Planarity : 0.005 0.043 1340 Dihedral : 30.107 165.172 4236 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 6.13 % Allowed : 20.65 % Favored : 73.23 % 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: 3.21 (0.30), residues: 732 helix: 3.00 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.29 (0.39), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS D 49 PHE 0.017 0.002 PHE F 100 TYR 0.017 0.002 TYR C 39 ARG 0.010 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 228 time to evaluate : 0.855 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7788 (pm20) cc_final: 0.7188 (pm20) REVERT: B 25 ASN cc_start: 0.7641 (m-40) cc_final: 0.7360 (m-40) REVERT: B 73 THR cc_start: 0.8622 (OUTLIER) cc_final: 0.8381 (t) REVERT: C 99 ARG cc_start: 0.7777 (mmm160) cc_final: 0.7428 (mmm160) REVERT: D 83 TYR cc_start: 0.8173 (m-10) cc_final: 0.7839 (m-10) REVERT: F 84 MET cc_start: 0.8382 (mmm) cc_final: 0.8141 (mmm) REVERT: G 13 LYS cc_start: 0.8792 (mmmm) cc_final: 0.8540 (mmmm) REVERT: G 73 ASN cc_start: 0.8245 (t0) cc_final: 0.7847 (t0) REVERT: G 74 LYS cc_start: 0.8693 (mmmm) cc_final: 0.8443 (mmmm) REVERT: H 87 SER cc_start: 0.8567 (OUTLIER) cc_final: 0.8050 (p) REVERT: H 120 LYS cc_start: 0.8878 (tttp) cc_final: 0.8555 (ttmm) REVERT: H 123 SER cc_start: 0.9225 (m) cc_final: 0.8998 (t) outliers start: 38 outliers final: 30 residues processed: 238 average time/residue: 0.3693 time to fit residues: 111.3597 Evaluate side-chains 255 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 223 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 ARG Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 110 ASN Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 119 THR Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 47 SER Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 55 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Chi-restraints excluded: chain H residue 118 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 1 optimal weight: 0.8980 chunk 71 optimal weight: 3.9990 chunk 39 optimal weight: 3.9990 chunk 82 optimal weight: 2.9990 chunk 66 optimal weight: 0.8980 chunk 0 optimal weight: 2.9990 chunk 49 optimal weight: 2.9990 chunk 86 optimal weight: 3.9990 chunk 24 optimal weight: 3.9990 chunk 32 optimal weight: 0.5980 chunk 87 optimal weight: 2.9990 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 ASN D 47 GLN D 82 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8148 moved from start: 0.3833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.038 13172 Z= 0.306 Angle : 0.598 11.432 19130 Z= 0.361 Chirality : 0.038 0.157 2174 Planarity : 0.005 0.042 1340 Dihedral : 30.080 165.595 4236 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 5.81 % Allowed : 21.45 % Favored : 72.74 % 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: 3.19 (0.30), residues: 732 helix: 3.03 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.43 (0.40), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.013 0.002 PHE F 100 TYR 0.013 0.002 TYR G 39 ARG 0.011 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 222 time to evaluate : 0.944 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7737 (pm20) cc_final: 0.7093 (pm20) REVERT: A 76 GLN cc_start: 0.8562 (tp40) cc_final: 0.8353 (tp40) REVERT: B 25 ASN cc_start: 0.7598 (m-40) cc_final: 0.7323 (m-40) REVERT: C 99 ARG cc_start: 0.7824 (mmm160) cc_final: 0.7478 (mmm160) REVERT: D 83 TYR cc_start: 0.8154 (m-10) cc_final: 0.7842 (m-10) REVERT: E 131 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7848 (mtp85) REVERT: F 77 LYS cc_start: 0.8927 (mtmm) cc_final: 0.8643 (mtmm) REVERT: F 84 MET cc_start: 0.8365 (mmm) cc_final: 0.8155 (mmm) REVERT: G 13 LYS cc_start: 0.8784 (mmmm) cc_final: 0.8568 (mmmm) REVERT: G 73 ASN cc_start: 0.8266 (t0) cc_final: 0.7923 (t0) REVERT: G 74 LYS cc_start: 0.8694 (mmmm) cc_final: 0.8429 (mmmm) REVERT: H 87 SER cc_start: 0.8599 (OUTLIER) cc_final: 0.8076 (p) REVERT: H 120 LYS cc_start: 0.8895 (tttp) cc_final: 0.8585 (ttmm) outliers start: 36 outliers final: 26 residues processed: 234 average time/residue: 0.3816 time to fit residues: 113.0229 Evaluate side-chains 248 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 220 time to evaluate : 0.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 74 ILE Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 91 SER Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 119 THR Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 131 ARG Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 55 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 19 optimal weight: 0.9980 chunk 56 optimal weight: 1.9990 chunk 23 optimal weight: 0.6980 chunk 96 optimal weight: 2.9990 chunk 80 optimal weight: 3.9990 chunk 44 optimal weight: 0.9980 chunk 8 optimal weight: 0.6980 chunk 32 optimal weight: 0.9980 chunk 50 optimal weight: 0.8980 chunk 93 optimal weight: 3.9990 chunk 10 optimal weight: 0.6980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.3894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 13172 Z= 0.200 Angle : 0.557 12.127 19130 Z= 0.338 Chirality : 0.034 0.166 2174 Planarity : 0.004 0.046 1340 Dihedral : 29.981 166.080 4236 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 3.71 % Allowed : 23.87 % Favored : 72.42 % 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: 3.55 (0.31), residues: 732 helix: 3.30 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.31 (0.40), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.011 0.001 PHE H 70 TYR 0.016 0.001 TYR G 39 ARG 0.012 0.000 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 226 time to evaluate : 0.953 Fit side-chains REVERT: A 59 GLU cc_start: 0.7749 (pm20) cc_final: 0.7104 (pm20) REVERT: A 76 GLN cc_start: 0.8561 (tp40) cc_final: 0.8341 (tp40) REVERT: B 25 ASN cc_start: 0.7583 (m-40) cc_final: 0.7321 (m-40) REVERT: C 99 ARG cc_start: 0.7829 (mmm160) cc_final: 0.7528 (mmm160) REVERT: D 83 TYR cc_start: 0.8137 (m-10) cc_final: 0.7888 (m-10) REVERT: F 77 LYS cc_start: 0.8920 (mtmm) cc_final: 0.8644 (mtmm) REVERT: F 84 MET cc_start: 0.8352 (mmm) cc_final: 0.8114 (mmm) REVERT: G 13 LYS cc_start: 0.8794 (mmmm) cc_final: 0.8575 (mmmm) REVERT: G 19 SER cc_start: 0.8976 (t) cc_final: 0.8484 (p) REVERT: G 73 ASN cc_start: 0.8274 (t0) cc_final: 0.7949 (t0) REVERT: G 74 LYS cc_start: 0.8669 (mmmm) cc_final: 0.8430 (mmmm) REVERT: H 83 TYR cc_start: 0.8051 (m-10) cc_final: 0.7786 (m-10) REVERT: H 87 SER cc_start: 0.8592 (m) cc_final: 0.8066 (p) outliers start: 23 outliers final: 19 residues processed: 231 average time/residue: 0.3806 time to fit residues: 111.3341 Evaluate side-chains 242 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 223 time to evaluate : 0.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 110 ASN Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 78 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 55 optimal weight: 1.9990 chunk 70 optimal weight: 6.9990 chunk 54 optimal weight: 0.8980 chunk 81 optimal weight: 3.9990 chunk 96 optimal weight: 2.9990 chunk 60 optimal weight: 0.8980 chunk 58 optimal weight: 0.8980 chunk 44 optimal weight: 4.9990 chunk 59 optimal weight: 0.6980 chunk 38 optimal weight: 1.9990 chunk 57 optimal weight: 0.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8106 moved from start: 0.4017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 13172 Z= 0.208 Angle : 0.556 10.063 19130 Z= 0.338 Chirality : 0.034 0.166 2174 Planarity : 0.004 0.046 1340 Dihedral : 29.944 166.460 4236 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 3.87 % Allowed : 24.35 % Favored : 71.77 % 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: 3.61 (0.31), residues: 732 helix: 3.36 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.35 (0.40), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS D 82 PHE 0.009 0.001 PHE E 78 TYR 0.011 0.001 TYR C 39 ARG 0.012 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 226 time to evaluate : 0.826 Fit side-chains revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7739 (pm20) cc_final: 0.7091 (pm20) REVERT: A 76 GLN cc_start: 0.8561 (tp40) cc_final: 0.8345 (tp40) REVERT: B 25 ASN cc_start: 0.7575 (m-40) cc_final: 0.7320 (m-40) REVERT: D 48 VAL cc_start: 0.8493 (t) cc_final: 0.8288 (p) REVERT: D 83 TYR cc_start: 0.8084 (m-10) cc_final: 0.7823 (m-10) REVERT: F 77 LYS cc_start: 0.8908 (mtmm) cc_final: 0.8634 (mtmm) REVERT: G 13 LYS cc_start: 0.8791 (mmmm) cc_final: 0.8574 (mmmm) REVERT: G 19 SER cc_start: 0.8971 (t) cc_final: 0.8765 (p) REVERT: G 73 ASN cc_start: 0.8269 (t0) cc_final: 0.7941 (t0) REVERT: G 74 LYS cc_start: 0.8657 (mmmm) cc_final: 0.8436 (mmmm) REVERT: H 83 TYR cc_start: 0.8074 (m-10) cc_final: 0.7766 (m-10) REVERT: H 87 SER cc_start: 0.8624 (OUTLIER) cc_final: 0.8120 (p) outliers start: 24 outliers final: 16 residues processed: 232 average time/residue: 0.3793 time to fit residues: 111.3347 Evaluate side-chains 240 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 223 time to evaluate : 0.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 84 ASN Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 29 optimal weight: 0.5980 chunk 18 optimal weight: 1.9990 chunk 61 optimal weight: 0.7980 chunk 65 optimal weight: 1.9990 chunk 47 optimal weight: 0.9980 chunk 8 optimal weight: 0.5980 chunk 75 optimal weight: 2.9990 chunk 87 optimal weight: 2.9990 chunk 92 optimal weight: 3.9990 chunk 84 optimal weight: 4.9990 chunk 89 optimal weight: 3.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.4053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 13172 Z= 0.223 Angle : 0.565 12.620 19130 Z= 0.341 Chirality : 0.034 0.174 2174 Planarity : 0.004 0.049 1340 Dihedral : 29.938 166.695 4236 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 3.71 % Allowed : 24.52 % Favored : 71.77 % 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: 3.62 (0.31), residues: 732 helix: 3.37 (0.22), residues: 526 sheet: None (None), residues: 0 loop : -0.35 (0.40), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.013 0.001 PHE F 100 TYR 0.013 0.001 TYR G 39 ARG 0.012 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 227 time to evaluate : 0.843 Fit side-chains revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7744 (pm20) cc_final: 0.7100 (pm20) REVERT: A 76 GLN cc_start: 0.8563 (tp40) cc_final: 0.8339 (tp40) REVERT: B 25 ASN cc_start: 0.7579 (m-40) cc_final: 0.7326 (m-40) REVERT: D 83 TYR cc_start: 0.8087 (m-10) cc_final: 0.7844 (m-10) REVERT: E 131 ARG cc_start: 0.8190 (OUTLIER) cc_final: 0.7804 (mtp85) REVERT: F 77 LYS cc_start: 0.8907 (mtmm) cc_final: 0.8642 (mtmm) REVERT: G 13 LYS cc_start: 0.8793 (mmmm) cc_final: 0.8578 (mmmm) REVERT: G 19 SER cc_start: 0.8970 (OUTLIER) cc_final: 0.8763 (p) REVERT: G 73 ASN cc_start: 0.8278 (t0) cc_final: 0.7964 (t0) REVERT: G 74 LYS cc_start: 0.8659 (mmmm) cc_final: 0.8438 (mmmm) REVERT: H 83 TYR cc_start: 0.8023 (m-10) cc_final: 0.7765 (m-10) REVERT: H 87 SER cc_start: 0.8632 (OUTLIER) cc_final: 0.8153 (p) outliers start: 23 outliers final: 19 residues processed: 233 average time/residue: 0.4014 time to fit residues: 116.9340 Evaluate side-chains 245 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 223 time to evaluate : 0.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 91 LYS Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 84 ASN Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 131 ARG Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 92 optimal weight: 3.9990 chunk 54 optimal weight: 0.6980 chunk 39 optimal weight: 3.9990 chunk 70 optimal weight: 6.9990 chunk 27 optimal weight: 1.9990 chunk 81 optimal weight: 2.9990 chunk 84 optimal weight: 4.9990 chunk 89 optimal weight: 2.9990 chunk 58 optimal weight: 1.9990 chunk 94 optimal weight: 2.9990 chunk 57 optimal weight: 1.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8158 moved from start: 0.4166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.038 13172 Z= 0.345 Angle : 0.627 12.097 19130 Z= 0.375 Chirality : 0.039 0.184 2174 Planarity : 0.005 0.062 1340 Dihedral : 30.163 168.663 4236 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 4.19 % Allowed : 24.68 % Favored : 71.13 % 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: 3.23 (0.31), residues: 732 helix: 3.08 (0.22), residues: 524 sheet: None (None), residues: 0 loop : -0.45 (0.39), residues: 208 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.015 0.002 PHE E 78 TYR 0.012 0.002 TYR C 39 ARG 0.011 0.001 ARG D 99 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 229 time to evaluate : 0.941 Fit side-chains REVERT: A 57 SER cc_start: 0.8467 (OUTLIER) cc_final: 0.7743 (t) REVERT: A 59 GLU cc_start: 0.7788 (pm20) cc_final: 0.6649 (pm20) REVERT: A 76 GLN cc_start: 0.8566 (tp40) cc_final: 0.8338 (tp40) REVERT: B 25 ASN cc_start: 0.7618 (m-40) cc_final: 0.7379 (m-40) REVERT: D 51 ASP cc_start: 0.8353 (p0) cc_final: 0.8060 (p0) REVERT: D 83 TYR cc_start: 0.8152 (m-10) cc_final: 0.7905 (m-10) REVERT: E 131 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7821 (mtp85) REVERT: F 77 LYS cc_start: 0.8908 (mtmm) cc_final: 0.8640 (mtmm) REVERT: G 13 LYS cc_start: 0.8809 (mmmm) cc_final: 0.8599 (mmmm) REVERT: G 73 ASN cc_start: 0.8289 (t0) cc_final: 0.7919 (t0) REVERT: G 74 LYS cc_start: 0.8682 (mmmm) cc_final: 0.8427 (mmmm) REVERT: H 83 TYR cc_start: 0.8083 (m-10) cc_final: 0.7497 (m-10) REVERT: H 87 SER cc_start: 0.8767 (OUTLIER) cc_final: 0.8315 (p) REVERT: H 113 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7739 (mm-30) outliers start: 26 outliers final: 20 residues processed: 239 average time/residue: 0.3797 time to fit residues: 114.9579 Evaluate side-chains 250 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 227 time to evaluate : 0.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 110 ASN Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 84 ASN Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain E residue 57 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 131 ARG Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 45 optimal weight: 0.7980 chunk 66 optimal weight: 2.9990 chunk 99 optimal weight: 2.9990 chunk 91 optimal weight: 2.9990 chunk 79 optimal weight: 2.9990 chunk 8 optimal weight: 1.9990 chunk 61 optimal weight: 0.8980 chunk 48 optimal weight: 1.9990 chunk 63 optimal weight: 2.9990 chunk 84 optimal weight: 4.9990 chunk 24 optimal weight: 0.7980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.4189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 13172 Z= 0.264 Angle : 0.607 12.701 19130 Z= 0.360 Chirality : 0.037 0.179 2174 Planarity : 0.005 0.055 1340 Dihedral : 30.108 169.359 4236 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 3.87 % Allowed : 25.81 % Favored : 70.32 % 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: 3.33 (0.31), residues: 732 helix: 3.15 (0.22), residues: 524 sheet: None (None), residues: 0 loop : -0.41 (0.40), residues: 208 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.016 0.002 PHE E 78 TYR 0.014 0.002 TYR G 39 ARG 0.011 0.001 ARG D 99 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1464 Ramachandran restraints generated. 732 Oldfield, 0 Emsley, 732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 224 time to evaluate : 0.932 Fit side-chains REVERT: A 57 SER cc_start: 0.8410 (OUTLIER) cc_final: 0.7724 (t) REVERT: A 59 GLU cc_start: 0.7763 (pm20) cc_final: 0.6694 (pm20) REVERT: A 76 GLN cc_start: 0.8556 (tp40) cc_final: 0.8335 (tp40) REVERT: B 25 ASN cc_start: 0.7567 (m-40) cc_final: 0.7324 (m-40) REVERT: D 48 VAL cc_start: 0.8571 (t) cc_final: 0.8360 (p) REVERT: D 51 ASP cc_start: 0.8358 (p0) cc_final: 0.7985 (p0) REVERT: D 52 THR cc_start: 0.9042 (t) cc_final: 0.8828 (p) REVERT: D 83 TYR cc_start: 0.8115 (m-10) cc_final: 0.7875 (m-10) REVERT: E 131 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7790 (mtp85) REVERT: F 77 LYS cc_start: 0.8901 (mtmm) cc_final: 0.8637 (mtmm) REVERT: G 13 LYS cc_start: 0.8811 (mmmm) cc_final: 0.8602 (mmmm) REVERT: G 19 SER cc_start: 0.8970 (OUTLIER) cc_final: 0.8472 (p) REVERT: G 73 ASN cc_start: 0.8294 (t0) cc_final: 0.7940 (t0) REVERT: G 74 LYS cc_start: 0.8679 (mmmm) cc_final: 0.8428 (mmmm) REVERT: H 83 TYR cc_start: 0.8056 (m-10) cc_final: 0.7515 (m-80) REVERT: H 87 SER cc_start: 0.8816 (OUTLIER) cc_final: 0.8372 (p) REVERT: H 113 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7727 (mm-30) outliers start: 24 outliers final: 19 residues processed: 232 average time/residue: 0.3795 time to fit residues: 111.4368 Evaluate side-chains 247 residues out of total 620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 224 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain A residue 58 THR Chi-restraints excluded: chain A residue 74 ILE Chi-restraints excluded: chain A residue 109 LEU Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain D residue 36 SER Chi-restraints excluded: chain D residue 84 ASN Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain E residue 57 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 131 ARG Chi-restraints excluded: chain F residue 81 VAL Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 19 SER Chi-restraints excluded: chain G residue 85 LEU Chi-restraints excluded: chain H residue 36 SER Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 87 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 73 optimal weight: 3.9990 chunk 11 optimal weight: 2.9990 chunk 22 optimal weight: 3.9990 chunk 79 optimal weight: 2.9990 chunk 33 optimal weight: 2.9990 chunk 81 optimal weight: 3.9990 chunk 10 optimal weight: 0.9980 chunk 14 optimal weight: 0.8980 chunk 69 optimal weight: 0.9990 chunk 4 optimal weight: 0.7980 chunk 57 optimal weight: 1.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 GLN C 73 ASN D 82 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.095692 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2996 r_free = 0.2996 target = 0.080392 restraints weight = 21562.559| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 1.26 r_work: 0.2858 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.2728 rms_B_bonded: 3.83 restraints_weight: 0.2500 r_work (final): 0.2728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8325 moved from start: 0.4217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 13172 Z= 0.243 Angle : 0.598 13.654 19130 Z= 0.355 Chirality : 0.036 0.177 2174 Planarity : 0.005 0.048 1340 Dihedral : 30.061 170.067 4236 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 7.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 3.87 % Allowed : 25.97 % Favored : 70.16 % 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: 3.40 (0.31), residues: 732 helix: 3.19 (0.22), residues: 524 sheet: None (None), residues: 0 loop : -0.35 (0.40), residues: 208 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 82 PHE 0.014 0.001 PHE E 78 TYR 0.012 0.002 TYR G 57 ARG 0.011 0.001 ARG D 99 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2728.28 seconds wall clock time: 49 minutes 3.10 seconds (2943.10 seconds total)