Starting phenix.real_space_refine on Thu Jul 18 16:56:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.71 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iy7_35816/07_2024/8iy7_35816.cif" } resolution = 3.71 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 I 48 10.91 5 C 864 2.51 5 N 264 2.21 5 O 288 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.00s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 1464 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "B" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "C" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "D" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "E" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "F" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "G" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "J" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "M" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "P" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "S" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "V" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "H" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "K" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "N" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "Q" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "T" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "W" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "I" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "L" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "O" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "R" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "U" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Chain: "X" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 61 Classifications: {'peptide': 9} Modifications used: {'COO': 1} Link IDs: {'TRANS': 8} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Planarities with less than four sites: {'PHI:plan-2': 2} Unresolved non-hydrogen planarities: 2 Time building chain proxies: 0.83, per 1000 atoms: 0.57 Number of scatterers: 1464 At special positions: 0 Unit cell: (112.88, 91.3, 27.39, 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) I 48 52.95 O 288 8.00 N 264 7.00 C 864 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: 1.98 Conformation dependent library (CDL) restraints added in 99.3 milliseconds 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 192 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 0 helices and 0 sheets defined 0.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.34 Creating SS restraints... No hydrogen bonds 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: 0.00 Time building geometry restraints manager: 2.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.39: 695 1.39 - 1.57: 745 1.57 - 1.74: 0 1.74 - 1.92: 0 1.92 - 2.09: 48 Bond restraints: 1488 Sorted by residual: bond pdb=" CZ PHI B 29 " pdb=" I PHI B 29 " ideal model delta sigma weight residual 2.106 1.979 0.127 2.00e-02 2.50e+03 4.01e+01 bond pdb=" CZ PHI L 29 " pdb=" I PHI L 29 " ideal model delta sigma weight residual 2.106 1.991 0.115 2.00e-02 2.50e+03 3.29e+01 bond pdb=" CZ PHI F 29 " pdb=" I PHI F 29 " ideal model delta sigma weight residual 2.106 1.995 0.111 2.00e-02 2.50e+03 3.07e+01 bond pdb=" CZ PHI W 29 " pdb=" I PHI W 29 " ideal model delta sigma weight residual 2.106 1.996 0.110 2.00e-02 2.50e+03 3.02e+01 bond pdb=" CZ PHI G 29 " pdb=" I PHI G 29 " ideal model delta sigma weight residual 2.106 2.001 0.105 2.00e-02 2.50e+03 2.74e+01 ... (remaining 1483 not shown) Histogram of bond angle deviations from ideal: 72.98 - 88.74: 11 88.74 - 104.51: 61 104.51 - 120.27: 1035 120.27 - 136.03: 852 136.03 - 151.80: 9 Bond angle restraints: 1968 Sorted by residual: angle pdb=" N ASN N 25 " pdb=" CA ASN N 25 " pdb=" C ASN N 25 " ideal model delta sigma weight residual 107.88 72.98 34.90 1.41e+00 5.03e-01 6.13e+02 angle pdb=" C PHI W 23 " pdb=" CA PHI W 23 " pdb=" CB PHI W 23 " ideal model delta sigma weight residual 110.10 76.18 33.92 1.90e+00 2.77e-01 3.19e+02 angle pdb=" N ASN O 25 " pdb=" CA ASN O 25 " pdb=" C ASN O 25 " ideal model delta sigma weight residual 111.75 130.87 -19.12 1.28e+00 6.10e-01 2.23e+02 angle pdb=" C PHI V 23 " pdb=" CA PHI V 23 " pdb=" CB PHI V 23 " ideal model delta sigma weight residual 110.10 83.31 26.79 1.90e+00 2.77e-01 1.99e+02 angle pdb=" N ASN F 25 " pdb=" CA ASN F 25 " pdb=" C ASN F 25 " ideal model delta sigma weight residual 111.71 127.89 -16.18 1.15e+00 7.56e-01 1.98e+02 ... (remaining 1963 not shown) Histogram of dihedral angle deviations from ideal: 0.04 - 17.24: 461 17.24 - 34.45: 62 34.45 - 51.65: 16 51.65 - 68.85: 11 68.85 - 86.06: 2 Dihedral angle restraints: 552 sinusoidal: 168 harmonic: 384 Sorted by residual: dihedral pdb=" C PHI V 23 " pdb=" N PHI V 23 " pdb=" CA PHI V 23 " pdb=" CB PHI V 23 " ideal model delta harmonic sigma weight residual -122.60 -88.87 -33.73 0 2.50e+00 1.60e-01 1.82e+02 dihedral pdb=" C PHI Q 23 " pdb=" N PHI Q 23 " pdb=" CA PHI Q 23 " pdb=" CB PHI Q 23 " ideal model delta harmonic sigma weight residual -122.60 -89.41 -33.19 0 2.50e+00 1.60e-01 1.76e+02 dihedral pdb=" C ASN G 25 " pdb=" N ASN G 25 " pdb=" CA ASN G 25 " pdb=" CB ASN G 25 " ideal model delta harmonic sigma weight residual -122.60 -154.89 32.29 0 2.50e+00 1.60e-01 1.67e+02 ... (remaining 549 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.289: 68 0.289 - 0.576: 22 0.576 - 0.864: 2 0.864 - 1.152: 2 1.152 - 1.439: 2 Chirality restraints: 96 Sorted by residual: chirality pdb=" CA PHI A 23 " pdb=" N PHI A 23 " pdb=" C PHI A 23 " pdb=" CB PHI A 23 " both_signs ideal model delta sigma weight residual False 2.51 1.07 1.44 2.00e-01 2.50e+01 5.18e+01 chirality pdb=" CA ASN G 25 " pdb=" N ASN G 25 " pdb=" C ASN G 25 " pdb=" CB ASN G 25 " both_signs ideal model delta sigma weight residual False 2.51 1.22 1.30 2.00e-01 2.50e+01 4.19e+01 chirality pdb=" CA PHI B 23 " pdb=" N PHI B 23 " pdb=" C PHI B 23 " pdb=" CB PHI B 23 " both_signs ideal model delta sigma weight residual False 2.51 1.51 1.00 2.00e-01 2.50e+01 2.50e+01 ... (remaining 93 not shown) Planarity restraints: 312 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHI W 29 " -0.031 2.00e-02 2.50e+03 1.58e-02 4.96e+00 pdb=" CG PHI W 29 " 0.024 2.00e-02 2.50e+03 pdb=" CD1 PHI W 29 " 0.004 2.00e-02 2.50e+03 pdb=" CD2 PHI W 29 " 0.007 2.00e-02 2.50e+03 pdb=" CE1 PHI W 29 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 PHI W 29 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHI W 29 " 0.001 2.00e-02 2.50e+03 pdb=" I PHI W 29 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN O 27 " 0.009 2.00e-02 2.50e+03 1.73e-02 2.99e+00 pdb=" CG ASN O 27 " -0.030 2.00e-02 2.50e+03 pdb=" OD1 ASN O 27 " 0.011 2.00e-02 2.50e+03 pdb=" ND2 ASN O 27 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN W 27 " 0.008 2.00e-02 2.50e+03 1.55e-02 2.40e+00 pdb=" CG ASN W 27 " -0.027 2.00e-02 2.50e+03 pdb=" OD1 ASN W 27 " 0.010 2.00e-02 2.50e+03 pdb=" ND2 ASN W 27 " 0.009 2.00e-02 2.50e+03 ... (remaining 309 not shown) Histogram of nonbonded interaction distances: 1.76 - 2.40: 28 2.40 - 3.04: 863 3.04 - 3.68: 1471 3.68 - 4.32: 2175 4.32 - 4.96: 3084 Nonbonded interactions: 7621 Sorted by model distance: nonbonded pdb=" N ASN N 25 " pdb=" O ASN N 25 " model vdw 1.763 2.496 nonbonded pdb=" N PHI H 23 " pdb=" O PHI H 23 " model vdw 1.793 2.496 nonbonded pdb=" N PHI O 23 " pdb=" O PHI O 23 " model vdw 1.821 2.496 nonbonded pdb=" I PHI I 23 " pdb=" I PHI I 29 " model vdw 1.937 3.960 nonbonded pdb=" O GLY L 26 " pdb=" OD1 ASN L 27 " model vdw 1.955 3.040 ... (remaining 7616 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } 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: 3.200 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: 0.060 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 10.120 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.010 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:3.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 16.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3981 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 : 0.019 0.127 1488 Z= 0.983 Angle : 4.836 38.498 1968 Z= 2.291 Chirality : 0.352 1.439 96 Planarity : 0.005 0.017 312 Dihedral : 18.124 86.058 360 Min Nonbonded Distance : 1.763 Molprobity Statistics. All-atom Clashscore : 38.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 18.06 % Favored : 81.94 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 31.25 % 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: -5.43 (0.41), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.13 (0.31), residues: 72 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5 time to evaluate : 0.087 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 5 average time/residue: 0.0516 time to fit residues: 0.4262 Evaluate side-chains 2 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2 time to evaluate : 0.086 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 1.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 25 ASN S 27 ASN ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4385 moved from start: 0.5860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.027 0.158 1488 Z= 1.386 Angle : 3.214 17.647 1968 Z= 1.376 Chirality : 0.130 0.345 96 Planarity : 0.011 0.042 312 Dihedral : 25.422 87.895 264 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 50.86 Ramachandran Plot: Outliers : 4.17 % Allowed : 27.78 % Favored : 68.06 % Rotamer: Outliers : 12.50 % Allowed : 18.75 % Favored : 68.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 3.65 % 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: -6.56 (0.23), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.00 (0.17), residues: 72 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2 time to evaluate : 0.106 Fit side-chains outliers start: 6 outliers final: 3 residues processed: 8 average time/residue: 0.0624 time to fit residues: 0.7369 Evaluate side-chains 4 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1 time to evaluate : 0.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 25 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4385 moved from start: 0.7711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.026 0.140 1488 Z= 1.312 Angle : 3.274 17.754 1968 Z= 1.384 Chirality : 0.115 0.317 96 Planarity : 0.010 0.042 312 Dihedral : 25.278 88.751 264 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 54.51 Ramachandran Plot: Outliers : 4.17 % Allowed : 37.50 % Favored : 58.33 % Rotamer: Outliers : 20.83 % Allowed : 20.83 % Favored : 58.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 4.69 % 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: -6.50 (0.41), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.95 (0.31), residues: 72 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 1 time to evaluate : 0.108 Fit side-chains outliers start: 10 outliers final: 7 residues processed: 10 average time/residue: 0.0636 time to fit residues: 1.0192 Evaluate side-chains 8 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1 time to evaluate : 0.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain R residue 25 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 5.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 25 ASN ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 25 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4401 moved from start: 0.8859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.131 1488 Z= 1.292 Angle : 3.347 19.941 1968 Z= 1.404 Chirality : 0.115 0.301 96 Planarity : 0.010 0.039 312 Dihedral : 25.830 86.461 264 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 53.71 Ramachandran Plot: Outliers : 5.56 % Allowed : 40.28 % Favored : 54.17 % Rotamer: Outliers : 14.58 % Allowed : 31.25 % Favored : 54.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.73 % 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: -6.45 (0.38), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.91 (0.29), residues: 72 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 0 time to evaluate : 0.103 Fit side-chains outliers start: 7 outliers final: 7 residues processed: 7 average time/residue: 0.0575 time to fit residues: 0.6259 Evaluate side-chains 7 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 0 time to evaluate : 0.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 5.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 27 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4420 moved from start: 0.9663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.133 1488 Z= 1.282 Angle : 3.340 20.070 1968 Z= 1.413 Chirality : 0.117 0.319 96 Planarity : 0.010 0.036 312 Dihedral : 25.727 87.524 264 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 51.62 Ramachandran Plot: Outliers : 6.94 % Allowed : 37.50 % Favored : 55.56 % Rotamer: Outliers : 20.83 % Allowed : 22.92 % Favored : 56.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.21 % 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: -6.43 (0.39), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.90 (0.29), residues: 72 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 0 time to evaluate : 0.103 Fit side-chains outliers start: 10 outliers final: 8 residues processed: 10 average time/residue: 0.0560 time to fit residues: 0.8092 Evaluate side-chains 8 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 0 time to evaluate : 0.109 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 5.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4437 moved from start: 1.0066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.131 1488 Z= 1.277 Angle : 3.336 21.484 1968 Z= 1.403 Chirality : 0.115 0.319 96 Planarity : 0.010 0.035 312 Dihedral : 26.311 88.707 264 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 56.10 Ramachandran Plot: Outliers : 8.33 % Allowed : 34.72 % Favored : 56.94 % Rotamer: Outliers : 25.00 % Allowed : 20.83 % Favored : 54.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.21 % 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: -6.52 (0.36), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.96 (0.28), residues: 72 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 12 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 0 time to evaluate : 0.112 Fit side-chains outliers start: 12 outliers final: 11 residues processed: 12 average time/residue: 0.0595 time to fit residues: 0.9991 Evaluate side-chains 11 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 0 time to evaluate : 0.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain N residue 27 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4441 moved from start: 1.0400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.131 1488 Z= 1.267 Angle : 3.320 19.629 1968 Z= 1.392 Chirality : 0.110 0.287 96 Planarity : 0.010 0.035 312 Dihedral : 26.907 89.749 264 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 53.24 Ramachandran Plot: Outliers : 8.33 % Allowed : 37.50 % Favored : 54.17 % Rotamer: Outliers : 25.00 % Allowed : 18.75 % Favored : 56.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 6.25 % 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: -6.51 (0.38), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.96 (0.29), residues: 72 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 12 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 0 time to evaluate : 0.104 Fit side-chains REVERT: T 25 ASN cc_start: 0.8316 (OUTLIER) cc_final: 0.7989 (p0) outliers start: 12 outliers final: 10 residues processed: 12 average time/residue: 0.0585 time to fit residues: 0.9795 Evaluate side-chains 11 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 0 time to evaluate : 0.128 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain T residue 25 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4444 moved from start: 1.0860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.133 1488 Z= 1.257 Angle : 3.384 21.401 1968 Z= 1.413 Chirality : 0.106 0.291 96 Planarity : 0.010 0.037 312 Dihedral : 27.231 89.538 264 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 57.35 Ramachandran Plot: Outliers : 6.94 % Allowed : 40.28 % Favored : 52.78 % Rotamer: Outliers : 27.08 % Allowed : 20.83 % Favored : 52.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.73 % 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: -6.58 (0.37), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.01 (0.28), residues: 72 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 0 time to evaluate : 0.103 Fit side-chains REVERT: T 25 ASN cc_start: 0.8133 (OUTLIER) cc_final: 0.7806 (p0) outliers start: 13 outliers final: 12 residues processed: 13 average time/residue: 0.0608 time to fit residues: 1.0850 Evaluate side-chains 13 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 0 time to evaluate : 0.109 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain B residue 27 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain N residue 27 ASN Chi-restraints excluded: chain T residue 25 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 3.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 27 ASN ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4441 moved from start: 1.1057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.131 1488 Z= 1.257 Angle : 3.341 20.707 1968 Z= 1.396 Chirality : 0.109 0.308 96 Planarity : 0.010 0.035 312 Dihedral : 27.345 89.619 264 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 54.49 Ramachandran Plot: Outliers : 6.94 % Allowed : 40.28 % Favored : 52.78 % Rotamer: Outliers : 25.00 % Allowed : 22.92 % Favored : 52.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 6.77 % 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: -6.64 (0.33), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.06 (0.25), residues: 72 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 12 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 0 time to evaluate : 0.103 Fit side-chains REVERT: T 25 ASN cc_start: 0.8331 (OUTLIER) cc_final: 0.8013 (p0) outliers start: 12 outliers final: 11 residues processed: 12 average time/residue: 0.0582 time to fit residues: 0.9713 Evaluate side-chains 12 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 0 time to evaluate : 0.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain N residue 27 ASN Chi-restraints excluded: chain T residue 25 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4415 moved from start: 1.1177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.131 1488 Z= 1.256 Angle : 3.361 20.906 1968 Z= 1.404 Chirality : 0.108 0.295 96 Planarity : 0.010 0.034 312 Dihedral : 27.144 89.721 264 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 55.71 Ramachandran Plot: Outliers : 6.94 % Allowed : 40.28 % Favored : 52.78 % Rotamer: Outliers : 27.08 % Allowed : 20.83 % Favored : 52.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 6.25 % 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: -6.75 (0.25), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.14 (0.19), residues: 72 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 144 Ramachandran restraints generated. 72 Oldfield, 0 Emsley, 72 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 0 time to evaluate : 0.095 Fit side-chains REVERT: T 25 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7799 (p0) outliers start: 13 outliers final: 12 residues processed: 13 average time/residue: 0.0571 time to fit residues: 1.0225 Evaluate side-chains 13 residues out of total 48 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 0 time to evaluate : 0.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ASN Chi-restraints excluded: chain A residue 27 ASN Chi-restraints excluded: chain B residue 25 ASN Chi-restraints excluded: chain B residue 27 ASN Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain P residue 27 ASN Chi-restraints excluded: chain N residue 27 ASN Chi-restraints excluded: chain T residue 25 ASN Chi-restraints excluded: chain I residue 25 ASN Chi-restraints excluded: chain I residue 27 ASN Chi-restraints excluded: chain O residue 25 ASN Chi-restraints excluded: chain R residue 25 ASN Chi-restraints excluded: chain U residue 25 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 1.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4720 r_free = 0.4720 target = 0.147035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4595 r_free = 0.4595 target = 0.137548 restraints weight = 2267.518| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4623 r_free = 0.4623 target = 0.140078 restraints weight = 928.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.4621 r_free = 0.4621 target = 0.140015 restraints weight = 509.337| |-----------------------------------------------------------------------------| r_work (final): 0.4690 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4281 moved from start: 1.1268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.025 0.130 1488 Z= 1.256 Angle : 3.362 20.759 1968 Z= 1.405 Chirality : 0.108 0.301 96 Planarity : 0.010 0.035 312 Dihedral : 27.189 89.300 264 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 54.49 Ramachandran Plot: Outliers : 6.94 % Allowed : 41.67 % Favored : 51.39 % Rotamer: Outliers : 27.08 % Allowed : 20.83 % Favored : 52.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 6.25 % 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: -6.83 (0.23), residues: 72 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.20 (0.18), residues: 72 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 360.82 seconds wall clock time: 7 minutes 14.86 seconds (434.86 seconds total)