Starting phenix.real_space_refine on Sun Mar 10 15:38:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x0u_21984/03_2024/6x0u_21984.pdb" } resolution = 3.6 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= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 18 5.16 5 C 1942 2.51 5 N 544 2.21 5 O 587 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 23": "NH1" <-> "NH2" Residue "B ARG 37": "NH1" <-> "NH2" Residue "B GLU 56": "OE1" <-> "OE2" Residue "B ARG 66": "NH1" <-> "NH2" Residue "B ARG 67": "NH1" <-> "NH2" Residue "B GLU 68": "OE1" <-> "OE2" Residue "B GLU 76": "OE1" <-> "OE2" Residue "B GLU 102": "OE1" <-> "OE2" Residue "B ARG 105": "NH1" <-> "NH2" Residue "B ARG 124": "NH1" <-> "NH2" Residue "D GLU 13": "OE1" <-> "OE2" Residue "D ARG 166": "NH1" <-> "NH2" Residue "D GLU 177": "OE1" <-> "OE2" Residue "A GLU 58": "OE1" <-> "OE2" Residue "A GLU 72": "OE1" <-> "OE2" Residue "C ARG 33": "NH1" <-> "NH2" Residue "C GLU 42": "OE1" <-> "OE2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C GLU 72": "OE1" <-> "OE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 3091 Number of models: 1 Model: "" Number of chains: 4 Chain: "B" Number of atoms: 933 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 933 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 4, 'TRANS': 111} Chain breaks: 1 Chain: "D" Number of atoms: 1220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1220 Classifications: {'peptide': 158} Link IDs: {'PTRANS': 8, 'TRANS': 149} Chain breaks: 4 Chain: "A" Number of atoms: 484 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 484 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 1, 'TRANS': 63} Chain: "C" Number of atoms: 454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 454 Classifications: {'peptide': 59} Link IDs: {'PTRANS': 1, 'TRANS': 57} Time building chain proxies: 2.28, per 1000 atoms: 0.74 Number of scatterers: 3091 At special positions: 0 Unit cell: (99.456, 83.916, 81.844, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 18 16.00 O 587 8.00 N 544 7.00 C 1942 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: 1.14 Conformation dependent library (CDL) restraints added in 562.6 milliseconds 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 760 Finding SS restraints... Secondary structure from input PDB file: 17 helices and 0 sheets defined 68.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.28 Creating SS restraints... Processing helix chain 'B' and resid 8 through 21 removed outlier: 3.826A pdb=" N GLN B 14 " --> pdb=" O ASN B 10 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN B 15 " --> pdb=" O VAL B 11 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU B 16 " --> pdb=" O LEU B 12 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B 21 " --> pdb=" O CYS B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 40 removed outlier: 3.612A pdb=" N ARG B 37 " --> pdb=" O GLN B 33 " (cutoff:3.500A) Processing helix chain 'B' and resid 50 through 65 removed outlier: 3.870A pdb=" N VAL B 54 " --> pdb=" O ASP B 50 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS B 60 " --> pdb=" O GLU B 56 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLN B 65 " --> pdb=" O GLU B 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 85 removed outlier: 4.061A pdb=" N SER B 75 " --> pdb=" O ALA B 71 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLU B 76 " --> pdb=" O ALA B 72 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ARG B 79 " --> pdb=" O SER B 75 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS B 80 " --> pdb=" O GLU B 76 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU B 81 " --> pdb=" O LEU B 77 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N HIS B 82 " --> pdb=" O HIS B 78 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY B 85 " --> pdb=" O LEU B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 89 through 100 removed outlier: 4.107A pdb=" N ILE B 93 " --> pdb=" O ASN B 89 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU B 94 " --> pdb=" O LYS B 90 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER B 99 " --> pdb=" O TYR B 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 4 through 15 removed outlier: 3.684A pdb=" N PHE D 8 " --> pdb=" O ILE D 4 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ASP D 9 " --> pdb=" O THR D 5 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU D 13 " --> pdb=" O ASP D 9 " (cutoff:3.500A) Processing helix chain 'D' and resid 32 through 51 removed outlier: 3.902A pdb=" N LYS D 39 " --> pdb=" O ARG D 35 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N PHE D 46 " --> pdb=" O TYR D 42 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N THR D 47 " --> pdb=" O ASN D 43 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ASN D 48 " --> pdb=" O ALA D 44 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU D 49 " --> pdb=" O LEU D 45 " (cutoff:3.500A) Processing helix chain 'D' and resid 67 through 80 removed outlier: 3.578A pdb=" N LEU D 73 " --> pdb=" O LYS D 69 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP D 76 " --> pdb=" O MET D 72 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLY D 80 " --> pdb=" O ASP D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 96 removed outlier: 3.642A pdb=" N ALA D 86 " --> pdb=" O LEU D 82 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU D 91 " --> pdb=" O ASP D 87 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL D 93 " --> pdb=" O LEU D 89 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU D 95 " --> pdb=" O GLU D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 108 through 115 removed outlier: 3.537A pdb=" N ASP D 112 " --> pdb=" O GLY D 108 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU D 113 " --> pdb=" O SER D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 183 removed outlier: 4.098A pdb=" N LEU D 163 " --> pdb=" O ASP D 159 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU D 168 " --> pdb=" O ILE D 164 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N CYS D 169 " --> pdb=" O SER D 165 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N CYS D 171 " --> pdb=" O GLU D 167 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE D 175 " --> pdb=" O CYS D 171 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLN D 176 " --> pdb=" O HIS D 172 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLU D 177 " --> pdb=" O SER D 173 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N THR D 178 " --> pdb=" O MET D 174 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N VAL D 181 " --> pdb=" O GLU D 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 15 through 35 removed outlier: 3.769A pdb=" N THR A 24 " --> pdb=" O ALA A 20 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU A 29 " --> pdb=" O MET A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 54 removed outlier: 3.654A pdb=" N SER A 45 " --> pdb=" O MET A 41 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ILE A 46 " --> pdb=" O GLU A 42 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG A 49 " --> pdb=" O SER A 45 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLN A 53 " --> pdb=" O ARG A 49 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY A 54 " --> pdb=" O LEU A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 75 removed outlier: 3.833A pdb=" N SER A 62 " --> pdb=" O GLU A 58 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LYS A 69 " --> pdb=" O LYS A 65 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLU A 72 " --> pdb=" O ARG A 68 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ALA A 73 " --> pdb=" O LYS A 69 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU A 74 " --> pdb=" O ALA A 70 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 34 removed outlier: 3.531A pdb=" N MET C 25 " --> pdb=" O VAL C 21 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU C 28 " --> pdb=" O THR C 24 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU C 29 " --> pdb=" O MET C 25 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLU C 30 " --> pdb=" O ASP C 26 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE C 31 " --> pdb=" O VAL C 27 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER C 32 " --> pdb=" O LEU C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 54 removed outlier: 3.808A pdb=" N GLY C 54 " --> pdb=" O LEU C 50 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 75 removed outlier: 3.862A pdb=" N LEU C 60 " --> pdb=" O ASN C 56 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N SER C 62 " --> pdb=" O GLU C 58 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS C 65 " --> pdb=" O SER C 61 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU C 72 " --> pdb=" O ARG C 68 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS C 75 " --> pdb=" O THR C 71 " (cutoff:3.500A) 136 hydrogen bonds defined for protein. 408 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.78 Time building geometry restraints manager: 1.25 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1050 1.34 - 1.46: 519 1.46 - 1.58: 1526 1.58 - 1.69: 0 1.69 - 1.81: 26 Bond restraints: 3121 Sorted by residual: bond pdb=" N ASN D 135 " pdb=" CA ASN D 135 " ideal model delta sigma weight residual 1.457 1.474 -0.016 1.29e-02 6.01e+03 1.60e+00 bond pdb=" N ASN D 136 " pdb=" CA ASN D 136 " ideal model delta sigma weight residual 1.457 1.469 -0.012 1.29e-02 6.01e+03 8.28e-01 bond pdb=" CA VAL B 28 " pdb=" CB VAL B 28 " ideal model delta sigma weight residual 1.530 1.539 -0.009 1.11e-02 8.12e+03 6.79e-01 bond pdb=" CA VAL B 86 " pdb=" C VAL B 86 " ideal model delta sigma weight residual 1.525 1.515 0.010 1.29e-02 6.01e+03 6.25e-01 bond pdb=" CG LEU B 96 " pdb=" CD1 LEU B 96 " ideal model delta sigma weight residual 1.521 1.497 0.024 3.30e-02 9.18e+02 5.13e-01 ... (remaining 3116 not shown) Histogram of bond angle deviations from ideal: 100.27 - 107.00: 71 107.00 - 113.74: 1805 113.74 - 120.47: 1269 120.47 - 127.20: 1040 127.20 - 133.93: 20 Bond angle restraints: 4205 Sorted by residual: angle pdb=" C ASN D 135 " pdb=" CA ASN D 135 " pdb=" CB ASN D 135 " ideal model delta sigma weight residual 110.42 115.77 -5.35 1.99e+00 2.53e-01 7.22e+00 angle pdb=" CA LEU D 82 " pdb=" CB LEU D 82 " pdb=" CG LEU D 82 " ideal model delta sigma weight residual 116.30 125.13 -8.83 3.50e+00 8.16e-02 6.36e+00 angle pdb=" N ARG D 141 " pdb=" CA ARG D 141 " pdb=" C ARG D 141 " ideal model delta sigma weight residual 111.96 108.82 3.14 1.41e+00 5.03e-01 4.94e+00 angle pdb=" N ASN D 135 " pdb=" CA ASN D 135 " pdb=" CB ASN D 135 " ideal model delta sigma weight residual 110.49 106.91 3.58 1.69e+00 3.50e-01 4.49e+00 angle pdb=" N ASP A 26 " pdb=" CA ASP A 26 " pdb=" C ASP A 26 " ideal model delta sigma weight residual 113.41 111.00 2.41 1.22e+00 6.72e-01 3.89e+00 ... (remaining 4200 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.60: 1738 17.60 - 35.20: 171 35.20 - 52.80: 34 52.80 - 70.39: 5 70.39 - 87.99: 2 Dihedral angle restraints: 1950 sinusoidal: 794 harmonic: 1156 Sorted by residual: dihedral pdb=" CA LEU D 134 " pdb=" C LEU D 134 " pdb=" N ASN D 135 " pdb=" CA ASN D 135 " ideal model delta harmonic sigma weight residual -180.00 -158.38 -21.62 0 5.00e+00 4.00e-02 1.87e+01 dihedral pdb=" CA PHE D 133 " pdb=" C PHE D 133 " pdb=" N LEU D 134 " pdb=" CA LEU D 134 " ideal model delta harmonic sigma weight residual 180.00 159.80 20.20 0 5.00e+00 4.00e-02 1.63e+01 dihedral pdb=" CA ASN D 135 " pdb=" C ASN D 135 " pdb=" N ASN D 136 " pdb=" CA ASN D 136 " ideal model delta harmonic sigma weight residual 180.00 163.43 16.57 0 5.00e+00 4.00e-02 1.10e+01 ... (remaining 1947 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 247 0.024 - 0.048: 175 0.048 - 0.072: 56 0.072 - 0.096: 18 0.096 - 0.120: 9 Chirality restraints: 505 Sorted by residual: chirality pdb=" CA PRO B 123 " pdb=" N PRO B 123 " pdb=" C PRO B 123 " pdb=" CB PRO B 123 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.60e-01 chirality pdb=" CA PRO B 9 " pdb=" N PRO B 9 " pdb=" C PRO B 9 " pdb=" CB PRO B 9 " both_signs ideal model delta sigma weight residual False 2.72 2.61 0.11 2.00e-01 2.50e+01 3.09e-01 chirality pdb=" CA VAL D 143 " pdb=" N VAL D 143 " pdb=" C VAL D 143 " pdb=" CB VAL D 143 " both_signs ideal model delta sigma weight residual False 2.44 2.55 -0.11 2.00e-01 2.50e+01 3.05e-01 ... (remaining 502 not shown) Planarity restraints: 540 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 122 " -0.022 5.00e-02 4.00e+02 3.31e-02 1.76e+00 pdb=" N PRO B 123 " 0.057 5.00e-02 4.00e+02 pdb=" CA PRO B 123 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO B 123 " -0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA D 185 " -0.021 5.00e-02 4.00e+02 3.20e-02 1.64e+00 pdb=" N PRO D 186 " 0.055 5.00e-02 4.00e+02 pdb=" CA PRO D 186 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO D 186 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER B 8 " 0.016 5.00e-02 4.00e+02 2.42e-02 9.35e-01 pdb=" N PRO B 9 " -0.042 5.00e-02 4.00e+02 pdb=" CA PRO B 9 " 0.012 5.00e-02 4.00e+02 pdb=" CD PRO B 9 " 0.014 5.00e-02 4.00e+02 ... (remaining 537 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.80: 872 2.80 - 3.33: 2848 3.33 - 3.85: 4253 3.85 - 4.38: 5348 4.38 - 4.90: 8717 Nonbonded interactions: 22038 Sorted by model distance: nonbonded pdb=" O PRO A 57 " pdb=" OG SER A 61 " model vdw 2.277 2.440 nonbonded pdb=" O ALA C 59 " pdb=" OG SER C 62 " model vdw 2.283 2.440 nonbonded pdb=" OE1 GLN B 84 " pdb=" OG1 THR A 24 " model vdw 2.301 2.440 nonbonded pdb=" O ALA B 115 " pdb=" NE2 GLN B 120 " model vdw 2.310 2.520 nonbonded pdb=" O GLY B 40 " pdb=" OG SER B 41 " model vdw 2.332 2.440 ... (remaining 22033 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and resid 17 through 75) selection = chain 'C' } 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 group one per residue 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: 2.380 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: 0.000 Extract box with map and model: 9.900 Check model and map are aligned: 0.040 Set scattering table: 0.030 Process input model: 13.640 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.020 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:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7577 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 : 0.004 0.024 3121 Z= 0.257 Angle : 0.618 8.827 4205 Z= 0.348 Chirality : 0.037 0.120 505 Planarity : 0.003 0.033 540 Dihedral : 14.498 87.993 1190 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.26 % Allowed : 3.68 % Favored : 96.05 % Rotamer: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % 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: -5.79 (0.33), residues: 380 helix: -4.35 (0.17), residues: 263 sheet: None (None), residues: 0 loop : -1.86 (0.61), residues: 117 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.002 TRP B 91 HIS 0.002 0.001 HIS D 172 PHE 0.010 0.002 PHE D 156 TYR 0.012 0.002 TYR B 114 ARG 0.003 0.000 ARG D 141 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 115 time to evaluate : 0.364 Fit side-chains REVERT: B 88 LYS cc_start: 0.8241 (tppt) cc_final: 0.7685 (tttp) REVERT: D 35 ARG cc_start: 0.5999 (tpt170) cc_final: 0.5711 (tpt170) REVERT: D 69 LYS cc_start: 0.8324 (mttt) cc_final: 0.7534 (tptm) REVERT: D 151 ASP cc_start: 0.8158 (t0) cc_final: 0.7876 (t0) REVERT: D 167 GLU cc_start: 0.8421 (mp0) cc_final: 0.7168 (pt0) REVERT: A 41 MET cc_start: 0.8843 (tpt) cc_final: 0.8513 (tpp) REVERT: C 36 ASN cc_start: 0.7971 (t0) cc_final: 0.7761 (m-40) outliers start: 0 outliers final: 0 residues processed: 115 average time/residue: 0.2660 time to fit residues: 33.9553 Evaluate side-chains 79 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 79 time to evaluate : 0.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 31 optimal weight: 0.9990 chunk 28 optimal weight: 3.9990 chunk 15 optimal weight: 0.8980 chunk 9 optimal weight: 1.9990 chunk 18 optimal weight: 9.9990 chunk 14 optimal weight: 7.9990 chunk 29 optimal weight: 0.9980 chunk 11 optimal weight: 1.9990 chunk 17 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 33 optimal weight: 0.9980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 65 GLN B 82 HIS D 48 ASN D 176 GLN C 53 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7636 moved from start: 0.3316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 3121 Z= 0.193 Angle : 0.600 8.145 4205 Z= 0.300 Chirality : 0.037 0.136 505 Planarity : 0.004 0.039 540 Dihedral : 4.479 18.010 423 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 1.46 % Allowed : 16.08 % Favored : 82.46 % 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 (0.37), residues: 380 helix: -2.39 (0.25), residues: 269 sheet: None (None), residues: 0 loop : -1.84 (0.60), residues: 111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 91 HIS 0.002 0.001 HIS B 82 PHE 0.008 0.001 PHE D 156 TYR 0.010 0.001 TYR B 95 ARG 0.004 0.000 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 95 time to evaluate : 0.334 Fit side-chains REVERT: B 66 ARG cc_start: 0.7156 (mtm180) cc_final: 0.6848 (mtm-85) REVERT: B 88 LYS cc_start: 0.8121 (tppt) cc_final: 0.7630 (tttp) REVERT: B 114 TYR cc_start: 0.7241 (OUTLIER) cc_final: 0.6296 (p90) REVERT: D 42 TYR cc_start: 0.7786 (m-80) cc_final: 0.6768 (m-80) REVERT: D 95 GLU cc_start: 0.7928 (tt0) cc_final: 0.7706 (tt0) REVERT: D 167 GLU cc_start: 0.8403 (mp0) cc_final: 0.7205 (pt0) REVERT: A 41 MET cc_start: 0.8761 (tpt) cc_final: 0.8483 (tpp) REVERT: A 49 ARG cc_start: 0.7639 (mtt180) cc_final: 0.6161 (mmt180) REVERT: C 36 ASN cc_start: 0.7949 (t0) cc_final: 0.7690 (t0) REVERT: C 58 GLU cc_start: 0.7655 (mp0) cc_final: 0.7375 (mp0) REVERT: C 67 LEU cc_start: 0.8079 (mm) cc_final: 0.7637 (mt) REVERT: C 69 LYS cc_start: 0.8484 (mtpt) cc_final: 0.8258 (tppt) outliers start: 5 outliers final: 3 residues processed: 97 average time/residue: 0.2458 time to fit residues: 26.7122 Evaluate side-chains 85 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 81 time to evaluate : 0.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain C residue 32 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 18 optimal weight: 0.0070 chunk 10 optimal weight: 0.0050 chunk 27 optimal weight: 0.8980 chunk 22 optimal weight: 0.7980 chunk 9 optimal weight: 0.6980 chunk 33 optimal weight: 1.9990 chunk 36 optimal weight: 0.9980 chunk 29 optimal weight: 1.9990 chunk 11 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 17 optimal weight: 0.9990 overall best weight: 0.4812 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 120 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7591 moved from start: 0.3925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 3121 Z= 0.127 Angle : 0.517 6.818 4205 Z= 0.255 Chirality : 0.034 0.120 505 Planarity : 0.003 0.034 540 Dihedral : 3.928 18.996 423 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 3.51 % Allowed : 19.88 % Favored : 76.61 % 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: -1.72 (0.42), residues: 380 helix: -0.80 (0.31), residues: 266 sheet: None (None), residues: 0 loop : -1.66 (0.60), residues: 114 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.007 0.001 PHE D 133 TYR 0.007 0.001 TYR B 95 ARG 0.004 0.000 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 88 time to evaluate : 0.330 Fit side-chains REVERT: B 24 SER cc_start: 0.8423 (m) cc_final: 0.8005 (p) REVERT: B 66 ARG cc_start: 0.7224 (mtm180) cc_final: 0.6912 (mtm-85) REVERT: B 88 LYS cc_start: 0.8120 (tppt) cc_final: 0.7609 (tttp) REVERT: B 114 TYR cc_start: 0.7253 (OUTLIER) cc_final: 0.5770 (p90) REVERT: D 42 TYR cc_start: 0.7568 (m-80) cc_final: 0.6848 (m-80) REVERT: A 41 MET cc_start: 0.8671 (tpt) cc_final: 0.8399 (tpp) REVERT: A 49 ARG cc_start: 0.7428 (mtt180) cc_final: 0.5941 (mmt180) REVERT: C 67 LEU cc_start: 0.7995 (mm) cc_final: 0.7714 (mt) REVERT: C 69 LYS cc_start: 0.8420 (mtpt) cc_final: 0.8205 (tppt) outliers start: 12 outliers final: 7 residues processed: 94 average time/residue: 0.2489 time to fit residues: 26.1772 Evaluate side-chains 88 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 80 time to evaluate : 0.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 135 ASN Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 32 SER Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 3.9990 chunk 16 optimal weight: 1.9990 chunk 22 optimal weight: 0.0050 chunk 33 optimal weight: 0.9990 chunk 35 optimal weight: 0.7980 chunk 17 optimal weight: 3.9990 chunk 32 optimal weight: 8.9990 chunk 9 optimal weight: 1.9990 chunk 29 optimal weight: 0.6980 chunk 20 optimal weight: 0.8980 chunk 0 optimal weight: 4.9990 overall best weight: 0.6796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 14 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7610 moved from start: 0.4240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 3121 Z= 0.137 Angle : 0.513 9.630 4205 Z= 0.250 Chirality : 0.035 0.122 505 Planarity : 0.003 0.033 540 Dihedral : 3.801 18.125 423 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 3.80 % Allowed : 19.30 % Favored : 76.90 % 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: -1.07 (0.43), residues: 380 helix: -0.18 (0.32), residues: 276 sheet: None (None), residues: 0 loop : -1.91 (0.57), residues: 104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.007 0.001 PHE D 8 TYR 0.009 0.001 TYR B 95 ARG 0.003 0.000 ARG D 88 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 83 time to evaluate : 0.352 Fit side-chains REVERT: B 23 ARG cc_start: 0.6159 (mmt90) cc_final: 0.5745 (mmt90) REVERT: B 66 ARG cc_start: 0.7195 (mtm180) cc_final: 0.6875 (mtm-85) REVERT: B 114 TYR cc_start: 0.7369 (OUTLIER) cc_final: 0.5714 (p90) REVERT: D 42 TYR cc_start: 0.7562 (m-80) cc_final: 0.6943 (m-80) REVERT: A 41 MET cc_start: 0.8666 (tpt) cc_final: 0.8388 (tpp) REVERT: A 49 ARG cc_start: 0.7425 (mtt180) cc_final: 0.5852 (mmt180) REVERT: C 67 LEU cc_start: 0.7939 (mm) cc_final: 0.7559 (mt) REVERT: C 69 LYS cc_start: 0.8448 (mtpt) cc_final: 0.8237 (tppt) outliers start: 13 outliers final: 9 residues processed: 90 average time/residue: 0.2507 time to fit residues: 25.2888 Evaluate side-chains 92 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 82 time to evaluate : 0.377 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 135 ASN Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 32 SER Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 26 optimal weight: 0.2980 chunk 14 optimal weight: 10.0000 chunk 30 optimal weight: 1.9990 chunk 24 optimal weight: 4.9990 chunk 0 optimal weight: 5.9990 chunk 18 optimal weight: 10.0000 chunk 32 optimal weight: 7.9990 chunk 9 optimal weight: 2.9990 chunk 12 optimal weight: 9.9990 chunk 7 optimal weight: 1.9990 chunk 20 optimal weight: 0.0020 overall best weight: 1.4594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 14 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 moved from start: 0.4449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3121 Z= 0.214 Angle : 0.561 7.318 4205 Z= 0.278 Chirality : 0.038 0.119 505 Planarity : 0.004 0.038 540 Dihedral : 4.094 17.833 423 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 3.80 % Allowed : 21.93 % Favored : 74.27 % 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: -0.97 (0.43), residues: 380 helix: -0.04 (0.32), residues: 280 sheet: None (None), residues: 0 loop : -2.17 (0.56), residues: 100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 91 HIS 0.001 0.000 HIS D 138 PHE 0.007 0.001 PHE B 52 TYR 0.012 0.002 TYR B 95 ARG 0.004 0.000 ARG D 30 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 79 time to evaluate : 0.410 Fit side-chains REVERT: B 66 ARG cc_start: 0.7197 (mtm180) cc_final: 0.6854 (mtm-85) REVERT: B 114 TYR cc_start: 0.7645 (OUTLIER) cc_final: 0.6116 (p90) REVERT: D 42 TYR cc_start: 0.7479 (m-80) cc_final: 0.6824 (m-80) REVERT: D 172 HIS cc_start: 0.8353 (OUTLIER) cc_final: 0.7897 (t-90) REVERT: A 41 MET cc_start: 0.8774 (tpt) cc_final: 0.8309 (tpp) REVERT: A 49 ARG cc_start: 0.7734 (mtt180) cc_final: 0.6181 (mmt180) REVERT: C 30 GLU cc_start: 0.6852 (mm-30) cc_final: 0.6544 (tp30) REVERT: C 69 LYS cc_start: 0.8491 (mtpt) cc_final: 0.8275 (tppt) outliers start: 13 outliers final: 8 residues processed: 87 average time/residue: 0.2508 time to fit residues: 24.7097 Evaluate side-chains 86 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 76 time to evaluate : 0.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 61 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 8 optimal weight: 3.9990 chunk 35 optimal weight: 0.1980 chunk 29 optimal weight: 0.5980 chunk 16 optimal weight: 3.9990 chunk 2 optimal weight: 0.6980 chunk 11 optimal weight: 2.9990 chunk 18 optimal weight: 7.9990 chunk 34 optimal weight: 4.9990 chunk 4 optimal weight: 0.9990 chunk 20 optimal weight: 0.5980 chunk 26 optimal weight: 0.0040 overall best weight: 0.4192 ------------------------------------------------------------------------------- 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: 0.7610 moved from start: 0.4725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 3121 Z= 0.123 Angle : 0.510 9.327 4205 Z= 0.246 Chirality : 0.034 0.119 505 Planarity : 0.003 0.033 540 Dihedral : 3.694 19.074 423 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 3.51 % Allowed : 20.47 % Favored : 76.02 % 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: -0.21 (0.44), residues: 380 helix: 0.52 (0.33), residues: 277 sheet: None (None), residues: 0 loop : -1.80 (0.57), residues: 103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 91 HIS 0.001 0.000 HIS D 138 PHE 0.006 0.001 PHE D 133 TYR 0.007 0.001 TYR B 95 ARG 0.003 0.000 ARG D 88 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 82 time to evaluate : 0.369 Fit side-chains REVERT: B 66 ARG cc_start: 0.7225 (mtm180) cc_final: 0.6884 (mtm-85) REVERT: B 114 TYR cc_start: 0.7350 (OUTLIER) cc_final: 0.6005 (p90) REVERT: D 42 TYR cc_start: 0.7542 (m-80) cc_final: 0.6930 (m-80) REVERT: D 135 ASN cc_start: 0.6509 (m-40) cc_final: 0.6106 (p0) REVERT: D 172 HIS cc_start: 0.8353 (OUTLIER) cc_final: 0.7977 (t-90) REVERT: A 41 MET cc_start: 0.8704 (tpt) cc_final: 0.8270 (tpp) REVERT: A 49 ARG cc_start: 0.7606 (mtt180) cc_final: 0.6110 (mmt180) REVERT: C 30 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6766 (tp30) REVERT: C 69 LYS cc_start: 0.8436 (mtpt) cc_final: 0.8231 (tppt) outliers start: 12 outliers final: 9 residues processed: 90 average time/residue: 0.2685 time to fit residues: 27.1302 Evaluate side-chains 87 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 76 time to evaluate : 0.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 154 SER Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 32 SER Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 20 optimal weight: 0.2980 chunk 30 optimal weight: 1.9990 chunk 19 optimal weight: 0.5980 chunk 35 optimal weight: 0.5980 chunk 22 optimal weight: 2.9990 chunk 21 optimal weight: 2.9990 chunk 16 optimal weight: 0.9990 chunk 14 optimal weight: 0.8980 chunk 10 optimal weight: 3.9990 chunk 7 optimal weight: 0.0040 chunk 6 optimal weight: 0.5980 overall best weight: 0.4192 ------------------------------------------------------------------------------- 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: 0.7586 moved from start: 0.4845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 3121 Z= 0.126 Angle : 0.505 9.061 4205 Z= 0.243 Chirality : 0.034 0.121 505 Planarity : 0.003 0.033 540 Dihedral : 3.490 17.949 423 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 3.22 % Allowed : 21.05 % Favored : 75.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.45), residues: 380 helix: 0.96 (0.33), residues: 277 sheet: None (None), residues: 0 loop : -1.67 (0.58), residues: 103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.006 0.001 PHE D 133 TYR 0.007 0.001 TYR B 95 ARG 0.003 0.000 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 82 time to evaluate : 0.384 Fit side-chains REVERT: B 66 ARG cc_start: 0.7224 (mtm180) cc_final: 0.6870 (mtm-85) REVERT: B 114 TYR cc_start: 0.7302 (OUTLIER) cc_final: 0.6231 (p90) REVERT: D 42 TYR cc_start: 0.7364 (m-80) cc_final: 0.6770 (m-80) REVERT: D 172 HIS cc_start: 0.8325 (OUTLIER) cc_final: 0.7976 (t-90) REVERT: A 41 MET cc_start: 0.8655 (tpt) cc_final: 0.8221 (tpp) REVERT: A 49 ARG cc_start: 0.7375 (mtt180) cc_final: 0.5948 (mmt180) REVERT: C 30 GLU cc_start: 0.6774 (mm-30) cc_final: 0.6512 (mm-30) outliers start: 11 outliers final: 8 residues processed: 89 average time/residue: 0.2413 time to fit residues: 24.1863 Evaluate side-chains 87 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 77 time to evaluate : 0.371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 154 SER Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 22 optimal weight: 0.0020 chunk 24 optimal weight: 1.9990 chunk 17 optimal weight: 0.9990 chunk 3 optimal weight: 4.9990 chunk 28 optimal weight: 0.9990 chunk 32 optimal weight: 5.9990 chunk 34 optimal weight: 0.7980 chunk 31 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 20 optimal weight: 1.9990 chunk 14 optimal weight: 10.0000 overall best weight: 0.9594 ------------------------------------------------------------------------------- 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: 0.7634 moved from start: 0.4874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 3121 Z= 0.167 Angle : 0.521 7.160 4205 Z= 0.256 Chirality : 0.036 0.119 505 Planarity : 0.003 0.035 540 Dihedral : 3.613 17.799 423 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 3.51 % Allowed : 21.05 % Favored : 75.44 % 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: 0.52 (0.45), residues: 380 helix: 1.10 (0.33), residues: 276 sheet: None (None), residues: 0 loop : -1.67 (0.56), residues: 104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 91 HIS 0.001 0.000 HIS B 127 PHE 0.007 0.001 PHE B 52 TYR 0.010 0.001 TYR B 95 ARG 0.003 0.000 ARG B 37 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 74 time to evaluate : 0.368 Fit side-chains REVERT: B 66 ARG cc_start: 0.7224 (mtm180) cc_final: 0.6881 (mtm-85) REVERT: B 114 TYR cc_start: 0.7333 (OUTLIER) cc_final: 0.6334 (p90) REVERT: D 42 TYR cc_start: 0.7314 (m-80) cc_final: 0.6782 (m-80) REVERT: D 172 HIS cc_start: 0.8316 (OUTLIER) cc_final: 0.7919 (t-90) REVERT: A 41 MET cc_start: 0.8702 (tpt) cc_final: 0.8247 (tpp) REVERT: A 49 ARG cc_start: 0.7578 (mtt180) cc_final: 0.6032 (mmt180) REVERT: C 69 LYS cc_start: 0.8483 (mtpt) cc_final: 0.8183 (tppt) outliers start: 12 outliers final: 8 residues processed: 83 average time/residue: 0.2512 time to fit residues: 23.4191 Evaluate side-chains 86 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 76 time to evaluate : 0.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 GLU Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 154 SER Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 26 optimal weight: 0.4980 chunk 10 optimal weight: 0.4980 chunk 30 optimal weight: 1.9990 chunk 31 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 chunk 21 optimal weight: 0.3980 chunk 35 optimal weight: 3.9990 chunk 16 optimal weight: 1.9990 chunk 24 optimal weight: 0.7980 chunk 36 optimal weight: 1.9990 chunk 29 optimal weight: 0.9990 overall best weight: 0.6382 ------------------------------------------------------------------------------- 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: 0.7612 moved from start: 0.4956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 3121 Z= 0.138 Angle : 0.527 10.139 4205 Z= 0.252 Chirality : 0.035 0.120 505 Planarity : 0.003 0.035 540 Dihedral : 3.489 17.175 423 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 2.63 % Allowed : 22.22 % Favored : 75.15 % 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: 0.75 (0.45), residues: 380 helix: 1.28 (0.33), residues: 277 sheet: None (None), residues: 0 loop : -1.65 (0.57), residues: 103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.006 0.001 PHE D 133 TYR 0.008 0.001 TYR B 95 ARG 0.005 0.000 ARG D 88 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 77 time to evaluate : 0.342 Fit side-chains REVERT: B 66 ARG cc_start: 0.7191 (mtm180) cc_final: 0.6857 (mtm-85) REVERT: B 114 TYR cc_start: 0.7227 (OUTLIER) cc_final: 0.6374 (p90) REVERT: D 42 TYR cc_start: 0.7230 (m-80) cc_final: 0.6693 (m-80) REVERT: D 172 HIS cc_start: 0.8310 (OUTLIER) cc_final: 0.7968 (t-90) REVERT: A 41 MET cc_start: 0.8667 (tpt) cc_final: 0.8175 (tpp) REVERT: A 49 ARG cc_start: 0.7515 (mtt180) cc_final: 0.6031 (mmt180) REVERT: C 69 LYS cc_start: 0.8423 (mtpt) cc_final: 0.8182 (tppt) outliers start: 9 outliers final: 6 residues processed: 83 average time/residue: 0.2498 time to fit residues: 23.2922 Evaluate side-chains 84 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 76 time to evaluate : 0.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 0.6980 chunk 22 optimal weight: 0.8980 chunk 17 optimal weight: 2.9990 chunk 23 optimal weight: 0.7980 chunk 31 optimal weight: 0.9980 chunk 8 optimal weight: 0.8980 chunk 27 optimal weight: 0.8980 chunk 4 optimal weight: 0.9990 chunk 29 optimal weight: 0.9980 chunk 12 optimal weight: 10.0000 chunk 30 optimal weight: 0.7980 overall best weight: 0.8180 ------------------------------------------------------------------------------- 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: 0.7629 moved from start: 0.5066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 3121 Z= 0.154 Angle : 0.537 8.309 4205 Z= 0.258 Chirality : 0.035 0.120 505 Planarity : 0.004 0.036 540 Dihedral : 3.523 16.171 423 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 2.63 % Allowed : 22.22 % Favored : 75.15 % 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: 0.91 (0.45), residues: 380 helix: 1.41 (0.33), residues: 276 sheet: None (None), residues: 0 loop : -1.60 (0.56), residues: 104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.007 0.001 PHE B 52 TYR 0.010 0.001 TYR B 95 ARG 0.005 0.000 ARG D 88 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 760 Ramachandran restraints generated. 380 Oldfield, 0 Emsley, 380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 76 time to evaluate : 0.388 Fit side-chains REVERT: B 66 ARG cc_start: 0.7184 (mtm180) cc_final: 0.6846 (mtm-85) REVERT: B 114 TYR cc_start: 0.7316 (OUTLIER) cc_final: 0.6489 (p90) REVERT: D 42 TYR cc_start: 0.7281 (m-80) cc_final: 0.6784 (m-80) REVERT: D 172 HIS cc_start: 0.8248 (OUTLIER) cc_final: 0.7896 (t-90) REVERT: A 41 MET cc_start: 0.8688 (tpt) cc_final: 0.8137 (tpp) REVERT: A 49 ARG cc_start: 0.7575 (mtt180) cc_final: 0.6019 (mmt180) REVERT: A 52 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7458 (mm-30) REVERT: C 69 LYS cc_start: 0.8438 (mtpt) cc_final: 0.8218 (tppt) outliers start: 9 outliers final: 7 residues processed: 84 average time/residue: 0.2444 time to fit residues: 23.2501 Evaluate side-chains 83 residues out of total 342 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 74 time to evaluate : 0.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 114 TYR Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 172 HIS Chi-restraints excluded: chain C residue 21 VAL Chi-restraints excluded: chain C residue 32 SER Chi-restraints excluded: chain C residue 40 ASP Chi-restraints excluded: chain C residue 50 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 37 random chunks: chunk 3 optimal weight: 5.9990 chunk 5 optimal weight: 0.7980 chunk 25 optimal weight: 0.1980 chunk 1 optimal weight: 0.0060 chunk 21 optimal weight: 0.0370 chunk 33 optimal weight: 3.9990 chunk 19 optimal weight: 0.0040 chunk 0 optimal weight: 4.9990 chunk 23 optimal weight: 0.7980 chunk 22 optimal weight: 0.9980 chunk 14 optimal weight: 10.0000 overall best weight: 0.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3942 r_free = 0.3942 target = 0.168489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.140100 restraints weight = 4203.979| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.138625 restraints weight = 6010.860| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.139666 restraints weight = 5832.700| |-----------------------------------------------------------------------------| r_work (final): 0.3600 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 moved from start: 0.5303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 3121 Z= 0.120 Angle : 0.519 10.243 4205 Z= 0.244 Chirality : 0.033 0.121 505 Planarity : 0.003 0.035 540 Dihedral : 3.238 17.050 423 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 2.34 % Allowed : 23.10 % Favored : 74.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.40 (0.46), residues: 380 helix: 1.77 (0.33), residues: 277 sheet: None (None), residues: 0 loop : -1.45 (0.59), residues: 103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 91 HIS 0.001 0.000 HIS B 78 PHE 0.006 0.000 PHE D 133 TYR 0.005 0.001 TYR B 95 ARG 0.004 0.000 ARG D 88 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1252.88 seconds wall clock time: 23 minutes 4.84 seconds (1384.84 seconds total)