Starting phenix.real_space_refine on Sun Mar 17 18:07:41 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.75 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7af8_11756/03_2024/7af8_11756_neut_updated.pdb" } resolution = 2.75 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: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 456 5.49 5 Mg 51 5.21 5 S 28 5.16 5 C 9848 2.51 5 N 3450 2.21 5 O 4731 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 110": "OE1" <-> "OE2" Residue "C PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 139": "OE1" <-> "OE2" Residue "G GLU 146": "OE1" <-> "OE2" Residue "I TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 112": "OE1" <-> "OE2" Residue "J PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 24": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "S PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 73": "OE1" <-> "OE2" Residue "S PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 18565 Number of models: 1 Model: "" Number of chains: 11 Chain: "1" Number of atoms: 9758 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 9758 Classifications: {'RNA': 456} Modifications used: {'rna2p_pur': 36, 'rna2p_pyr': 34, 'rna3p': 3, 'rna3p_pur': 212, 'rna3p_pyr': 171} Link IDs: {'rna2p': 70, 'rna3p': 385} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 3 Chain: "B" Number of atoms: 1753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1753 Classifications: {'peptide': 224} Link IDs: {'PTRANS': 7, 'TRANS': 216} Chain: "C" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1653 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 7, 'TRANS': 203} Chain: "G" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "I" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "J" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 795 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "M" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "N" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "S" Number of atoms: 663 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 663 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 5, 'TRANS': 77} Chain: "1" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 51 Unusual residues: {' MG': 51} Classifications: {'undetermined': 51} Link IDs: {None: 50} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 11.32, per 1000 atoms: 0.61 Number of scatterers: 18565 At special positions: 0 Unit cell: (114.45, 150.15, 126, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 28 16.00 P 456 15.00 Mg 51 11.99 O 4731 8.00 N 3450 7.00 C 9848 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: 11.16 Conformation dependent library (CDL) restraints added in 1.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B 301 " pdb="ZN ZN B 301 " - pdb=" NE2 HIS B 18 " 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2054 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 47 helices and 9 sheets defined 43.4% alpha, 13.1% beta 138 base pairs and 257 stacking pairs defined. Time for finding SS restraints: 10.01 Creating SS restraints... Processing helix chain 'B' and resid 6 through 12 removed outlier: 3.706A pdb=" N ALA B 12 " --> pdb=" O ASP B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 30 Proline residue: B 29 - end of helix Processing helix chain 'B' and resid 43 through 63 Proline residue: B 48 - end of helix Processing helix chain 'B' and resid 77 through 87 removed outlier: 3.673A pdb=" N CYS B 87 " --> pdb=" O ALA B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 104 through 123 Processing helix chain 'B' and resid 131 through 148 Processing helix chain 'B' and resid 170 through 179 Processing helix chain 'B' and resid 193 through 195 No H-bonds generated for 'chain 'B' and resid 193 through 195' Processing helix chain 'B' and resid 207 through 226 Processing helix chain 'C' and resid 9 through 11 No H-bonds generated for 'chain 'C' and resid 9 through 11' Processing helix chain 'C' and resid 29 through 46 Processing helix chain 'C' and resid 73 through 77 Processing helix chain 'C' and resid 79 through 81 No H-bonds generated for 'chain 'C' and resid 79 through 81' Processing helix chain 'C' and resid 83 through 95 removed outlier: 3.661A pdb=" N VAL C 90 " --> pdb=" O LYS C 86 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 111 No H-bonds generated for 'chain 'C' and resid 109 through 111' Processing helix chain 'C' and resid 113 through 125 Processing helix chain 'C' and resid 130 through 143 Processing helix chain 'C' and resid 157 through 159 No H-bonds generated for 'chain 'C' and resid 157 through 159' Processing helix chain 'G' and resid 21 through 30 Processing helix chain 'G' and resid 36 through 54 removed outlier: 3.689A pdb=" N ARG G 53 " --> pdb=" O THR G 49 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 67 Processing helix chain 'G' and resid 93 through 111 Processing helix chain 'G' and resid 117 through 128 Processing helix chain 'G' and resid 133 through 146 Processing helix chain 'G' and resid 149 through 151 No H-bonds generated for 'chain 'G' and resid 149 through 151' Processing helix chain 'I' and resid 35 through 38 No H-bonds generated for 'chain 'I' and resid 35 through 38' Processing helix chain 'I' and resid 42 through 47 Processing helix chain 'I' and resid 50 through 55 Processing helix chain 'I' and resid 72 through 90 Processing helix chain 'I' and resid 95 through 101 Processing helix chain 'J' and resid 15 through 31 Processing helix chain 'J' and resid 81 through 89 removed outlier: 3.816A pdb=" N ASP J 85 " --> pdb=" O GLU J 81 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ALA J 86 " --> pdb=" O LYS J 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 15 through 21 removed outlier: 4.389A pdb=" N THR M 20 " --> pdb=" O VAL M 16 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER M 21 " --> pdb=" O ILE M 17 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 37 Processing helix chain 'M' and resid 50 through 62 removed outlier: 4.136A pdb=" N GLU M 59 " --> pdb=" O THR M 55 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LYS M 62 " --> pdb=" O ASP M 58 " (cutoff:3.500A) Processing helix chain 'M' and resid 66 through 83 removed outlier: 3.652A pdb=" N LEU M 80 " --> pdb=" O SER M 76 " (cutoff:3.500A) Processing helix chain 'M' and resid 86 through 93 Processing helix chain 'M' and resid 107 through 109 No H-bonds generated for 'chain 'M' and resid 107 through 109' Processing helix chain 'N' and resid 4 through 19 Processing helix chain 'N' and resid 21 through 31 Processing helix chain 'N' and resid 38 through 50 Processing helix chain 'N' and resid 53 through 55 No H-bonds generated for 'chain 'N' and resid 53 through 55' Processing helix chain 'N' and resid 57 through 59 No H-bonds generated for 'chain 'N' and resid 57 through 59' Processing helix chain 'N' and resid 81 through 89 Processing helix chain 'S' and resid 13 through 25 Processing helix chain 'S' and resid 42 through 44 No H-bonds generated for 'chain 'S' and resid 42 through 44' Processing helix chain 'S' and resid 71 through 74 Processing sheet with id= A, first strand: chain 'B' and resid 90 through 92 removed outlier: 6.697A pdb=" N ALA B 160 " --> pdb=" O LEU B 68 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N VAL B 70 " --> pdb=" O ALA B 160 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N PHE B 162 " --> pdb=" O VAL B 70 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N PHE B 198 " --> pdb=" O ALA B 185 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N VAL B 187 " --> pdb=" O PHE B 198 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ILE B 200 " --> pdb=" O VAL B 187 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 31 through 35 removed outlier: 6.928A pdb=" N ILE B 40 " --> pdb=" O PHE B 32 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ALA B 34 " --> pdb=" O VAL B 38 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VAL B 38 " --> pdb=" O ALA B 34 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 98 through 105 Processing sheet with id= D, first strand: chain 'C' and resid 165 through 171 removed outlier: 3.640A pdb=" N GLY C 148 " --> pdb=" O PHE C 203 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'G' and resid 73 through 78 Processing sheet with id= F, first strand: chain 'I' and resid 6 through 11 Processing sheet with id= G, first strand: chain 'J' and resid 70 through 76 Processing sheet with id= H, first strand: chain 'J' and resid 45 through 52 Processing sheet with id= I, first strand: chain 'S' and resid 31 through 33 384 hydrogen bonds defined for protein. 1119 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 348 hydrogen bonds 570 hydrogen bond angles 0 basepair planarities 138 basepair parallelities 257 stacking parallelities Total time for adding SS restraints: 9.15 Time building geometry restraints manager: 11.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2716 1.33 - 1.45: 7337 1.45 - 1.57: 8789 1.57 - 1.69: 911 1.69 - 1.81: 53 Bond restraints: 19806 Sorted by residual: bond pdb=" N3 2MG 1 966 " pdb=" C4 2MG 1 966 " ideal model delta sigma weight residual 1.496 1.351 0.145 2.00e-02 2.50e+03 5.26e+01 bond pdb=" N3 2MG 11207 " pdb=" C4 2MG 11207 " ideal model delta sigma weight residual 1.496 1.352 0.144 2.00e-02 2.50e+03 5.20e+01 bond pdb=" C2 5MC 1 967 " pdb=" N3 5MC 1 967 " ideal model delta sigma weight residual 1.493 1.351 0.142 2.00e-02 2.50e+03 5.06e+01 bond pdb=" C2 2MG 11207 " pdb=" N2 2MG 11207 " ideal model delta sigma weight residual 1.475 1.347 0.128 2.00e-02 2.50e+03 4.07e+01 bond pdb=" C2 2MG 1 966 " pdb=" N2 2MG 1 966 " ideal model delta sigma weight residual 1.475 1.348 0.127 2.00e-02 2.50e+03 4.01e+01 ... (remaining 19801 not shown) Histogram of bond angle deviations from ideal: 100.19 - 107.42: 3033 107.42 - 114.64: 12416 114.64 - 121.87: 9193 121.87 - 129.10: 3900 129.10 - 136.32: 414 Bond angle restraints: 28956 Sorted by residual: angle pdb=" C1' 2MG 1 966 " pdb=" N9 2MG 1 966 " pdb=" C8 2MG 1 966 " ideal model delta sigma weight residual 110.07 126.17 -16.10 3.00e+00 1.11e-01 2.88e+01 angle pdb=" C1' 2MG 11207 " pdb=" N9 2MG 11207 " pdb=" C8 2MG 11207 " ideal model delta sigma weight residual 110.07 125.76 -15.69 3.00e+00 1.11e-01 2.74e+01 angle pdb=" N ARG J 37 " pdb=" CA ARG J 37 " pdb=" C ARG J 37 " ideal model delta sigma weight residual 110.14 102.36 7.78 1.55e+00 4.16e-01 2.52e+01 angle pdb=" N VAL I 104 " pdb=" CA VAL I 104 " pdb=" C VAL I 104 " ideal model delta sigma weight residual 112.29 107.61 4.68 9.40e-01 1.13e+00 2.48e+01 angle pdb=" C1' 2MG 1 966 " pdb=" N9 2MG 1 966 " pdb=" C4 2MG 1 966 " ideal model delta sigma weight residual 138.70 125.30 13.40 3.00e+00 1.11e-01 1.99e+01 ... (remaining 28951 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.62: 11401 35.62 - 71.24: 1070 71.24 - 106.86: 129 106.86 - 142.48: 1 142.48 - 178.09: 2 Dihedral angle restraints: 12603 sinusoidal: 9430 harmonic: 3173 Sorted by residual: dihedral pdb=" O4' C 11158 " pdb=" C1' C 11158 " pdb=" N1 C 11158 " pdb=" C2 C 11158 " ideal model delta sinusoidal sigma weight residual 200.00 66.75 133.25 1 1.50e+01 4.44e-03 7.19e+01 dihedral pdb=" O4' U 11168 " pdb=" C1' U 11168 " pdb=" N1 U 11168 " pdb=" C2 U 11168 " ideal model delta sinusoidal sigma weight residual 232.00 53.91 178.09 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" O4' U 1 960 " pdb=" C1' U 1 960 " pdb=" N1 U 1 960 " pdb=" C2 U 1 960 " ideal model delta sinusoidal sigma weight residual 232.00 65.72 166.28 1 1.70e+01 3.46e-03 6.55e+01 ... (remaining 12600 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 3364 0.080 - 0.160: 197 0.160 - 0.240: 29 0.240 - 0.320: 6 0.320 - 0.400: 2 Chirality restraints: 3598 Sorted by residual: chirality pdb=" CA VAL J 57 " pdb=" N VAL J 57 " pdb=" C VAL J 57 " pdb=" CB VAL J 57 " both_signs ideal model delta sigma weight residual False 2.44 2.04 0.40 2.00e-01 2.50e+01 3.99e+00 chirality pdb=" CA ASN N 35 " pdb=" N ASN N 35 " pdb=" C ASN N 35 " pdb=" CB ASN N 35 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.32e+00 chirality pdb=" CA THR B 125 " pdb=" N THR B 125 " pdb=" C THR B 125 " pdb=" CB THR B 125 " both_signs ideal model delta sigma weight residual False 2.53 2.22 0.30 2.00e-01 2.50e+01 2.31e+00 ... (remaining 3595 not shown) Planarity restraints: 1999 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 2MG 11207 " -0.043 2.00e-02 2.50e+03 5.74e-01 7.41e+03 pdb=" C4' 2MG 11207 " -0.433 2.00e-02 2.50e+03 pdb=" O4' 2MG 11207 " -0.604 2.00e-02 2.50e+03 pdb=" C3' 2MG 11207 " 0.589 2.00e-02 2.50e+03 pdb=" O3' 2MG 11207 " 0.587 2.00e-02 2.50e+03 pdb=" C2' 2MG 11207 " 0.198 2.00e-02 2.50e+03 pdb=" O2' 2MG 11207 " -0.932 2.00e-02 2.50e+03 pdb=" C1' 2MG 11207 " -0.232 2.00e-02 2.50e+03 pdb=" N9 2MG 11207 " 0.869 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG 1 966 " 0.018 2.00e-02 2.50e+03 5.38e-01 6.50e+03 pdb=" C4' 2MG 1 966 " 0.426 2.00e-02 2.50e+03 pdb=" O4' 2MG 1 966 " 0.567 2.00e-02 2.50e+03 pdb=" C3' 2MG 1 966 " -0.580 2.00e-02 2.50e+03 pdb=" O3' 2MG 1 966 " -0.512 2.00e-02 2.50e+03 pdb=" C2' 2MG 1 966 " -0.228 2.00e-02 2.50e+03 pdb=" O2' 2MG 1 966 " 0.866 2.00e-02 2.50e+03 pdb=" C1' 2MG 1 966 " 0.243 2.00e-02 2.50e+03 pdb=" N9 2MG 1 966 " -0.799 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 5MC 1 967 " 0.013 2.00e-02 2.50e+03 5.26e-01 6.22e+03 pdb=" C4' 5MC 1 967 " 0.419 2.00e-02 2.50e+03 pdb=" O4' 5MC 1 967 " 0.550 2.00e-02 2.50e+03 pdb=" C3' 5MC 1 967 " -0.579 2.00e-02 2.50e+03 pdb=" O3' 5MC 1 967 " -0.489 2.00e-02 2.50e+03 pdb=" C2' 5MC 1 967 " -0.236 2.00e-02 2.50e+03 pdb=" O2' 5MC 1 967 " 0.848 2.00e-02 2.50e+03 pdb=" C1' 5MC 1 967 " 0.248 2.00e-02 2.50e+03 pdb=" N1 5MC 1 967 " -0.774 2.00e-02 2.50e+03 ... (remaining 1996 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 161 2.58 - 3.16: 14389 3.16 - 3.74: 35120 3.74 - 4.32: 50115 4.32 - 4.90: 68461 Nonbonded interactions: 168246 Sorted by model distance: nonbonded pdb=" OP1 G 1 993 " pdb="MG MG 11604 " model vdw 2.002 2.170 nonbonded pdb=" OP1 G 1 945 " pdb="MG MG 11642 " model vdw 2.004 2.170 nonbonded pdb=" OP2 C 11158 " pdb="MG MG 11637 " model vdw 2.030 2.170 nonbonded pdb=" O6 G 11108 " pdb="MG MG 11626 " model vdw 2.035 2.170 nonbonded pdb=" OP2 U 11085 " pdb="MG MG 11651 " model vdw 2.061 2.170 ... (remaining 168241 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.070 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: 0.020 Extract box with map and model: 14.600 Check model and map are aligned: 0.270 Set scattering table: 0.160 Process input model: 66.780 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 99.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8595 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.145 19806 Z= 0.359 Angle : 0.627 16.095 28956 Z= 0.409 Chirality : 0.042 0.400 3598 Planarity : 0.021 0.574 1999 Dihedral : 21.237 178.094 10549 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Cbeta Deviations : 0.39 % 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: -0.93 (0.24), residues: 1093 helix: 0.04 (0.22), residues: 508 sheet: -0.48 (0.38), residues: 173 loop : -1.38 (0.28), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 201 HIS 0.006 0.001 HIS S 52 PHE 0.009 0.001 PHE B 90 TYR 0.007 0.001 TYR J 65 ARG 0.006 0.000 ARG I 106 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 282 time to evaluate : 1.325 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 164 ILE cc_start: 0.8236 (mm) cc_final: 0.7932 (pt) REVERT: G 21 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7176 (mp0) REVERT: G 73 VAL cc_start: 0.8453 (p) cc_final: 0.8150 (t) REVERT: G 139 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7876 (pt0) REVERT: I 91 ASP cc_start: 0.7689 (t70) cc_final: 0.7437 (t0) REVERT: J 30 LYS cc_start: 0.9006 (mmtt) cc_final: 0.8694 (mmpt) REVERT: N 34 VAL cc_start: 0.8926 (m) cc_final: 0.8692 (t) outliers start: 0 outliers final: 1 residues processed: 282 average time/residue: 1.2536 time to fit residues: 396.6694 Evaluate side-chains 224 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 223 time to evaluate : 1.377 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 90 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 129 optimal weight: 0.7980 chunk 115 optimal weight: 4.9990 chunk 64 optimal weight: 10.0000 chunk 39 optimal weight: 4.9990 chunk 78 optimal weight: 1.9990 chunk 61 optimal weight: 9.9990 chunk 119 optimal weight: 2.9990 chunk 46 optimal weight: 7.9990 chunk 72 optimal weight: 1.9990 chunk 89 optimal weight: 5.9990 chunk 138 optimal weight: 0.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 122 GLN B 227 GLN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 ASN C 102 ASN C 140 ASN I 4 ASN I 37 GLN J 64 GLN J 99 GLN M 52 GLN N 43 ASN N 62 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.1618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 19806 Z= 0.270 Angle : 0.656 13.546 28956 Z= 0.370 Chirality : 0.038 0.266 3598 Planarity : 0.006 0.129 1999 Dihedral : 22.062 176.307 8326 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 3.91 % Allowed : 16.50 % Favored : 79.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.25), residues: 1093 helix: 0.94 (0.23), residues: 506 sheet: 0.11 (0.39), residues: 171 loop : -0.88 (0.29), residues: 416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 201 HIS 0.004 0.001 HIS J 15 PHE 0.011 0.001 PHE B 90 TYR 0.011 0.001 TYR M 86 ARG 0.009 0.000 ARG C 136 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 232 time to evaluate : 1.454 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.5789 (OUTLIER) cc_final: 0.5336 (mppt) REVERT: B 82 ASP cc_start: 0.7746 (p0) cc_final: 0.7434 (p0) REVERT: B 164 ILE cc_start: 0.8234 (mm) cc_final: 0.7996 (pt) REVERT: B 169 GLU cc_start: 0.7598 (mp0) cc_final: 0.7396 (mp0) REVERT: G 21 GLU cc_start: 0.7390 (mt-10) cc_final: 0.7184 (mp0) REVERT: G 73 VAL cc_start: 0.8470 (p) cc_final: 0.8201 (t) REVERT: G 139 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7876 (pt0) REVERT: I 91 ASP cc_start: 0.7705 (t70) cc_final: 0.7367 (t0) REVERT: J 90 LEU cc_start: 0.8932 (tp) cc_final: 0.8654 (tp) REVERT: M 78 LYS cc_start: 0.8724 (tptm) cc_final: 0.8429 (tptp) REVERT: M 82 ASP cc_start: 0.8236 (m-30) cc_final: 0.7977 (m-30) REVERT: S 21 LYS cc_start: 0.8945 (tptt) cc_final: 0.8694 (tptp) REVERT: S 25 SER cc_start: 0.8778 (m) cc_final: 0.8553 (m) outliers start: 36 outliers final: 13 residues processed: 246 average time/residue: 1.2525 time to fit residues: 346.6305 Evaluate side-chains 225 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 211 time to evaluate : 1.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 92 LEU Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain N residue 37 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 77 optimal weight: 2.9990 chunk 43 optimal weight: 3.9990 chunk 115 optimal weight: 4.9990 chunk 94 optimal weight: 9.9990 chunk 38 optimal weight: 3.9990 chunk 139 optimal weight: 0.7980 chunk 150 optimal weight: 2.9990 chunk 123 optimal weight: 0.7980 chunk 138 optimal weight: 0.7980 chunk 47 optimal weight: 9.9990 chunk 111 optimal weight: 1.9990 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 146 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 ASN I 4 ASN I 32 GLN I 37 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.1927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 19806 Z= 0.236 Angle : 0.630 12.826 28956 Z= 0.358 Chirality : 0.037 0.192 3598 Planarity : 0.006 0.127 1999 Dihedral : 22.011 176.922 8324 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.75 % Favored : 96.25 % Rotamer: Outliers : 4.56 % Allowed : 18.89 % Favored : 76.55 % 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: 0.57 (0.25), residues: 1093 helix: 1.29 (0.23), residues: 506 sheet: 0.33 (0.39), residues: 172 loop : -0.68 (0.29), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 201 HIS 0.004 0.001 HIS J 15 PHE 0.012 0.001 PHE B 198 TYR 0.013 0.002 TYR I 6 ARG 0.005 0.000 ARG C 136 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 233 time to evaluate : 1.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 82 ASP cc_start: 0.7731 (p0) cc_final: 0.7459 (p0) REVERT: B 118 GLU cc_start: 0.7648 (pt0) cc_final: 0.7287 (pt0) REVERT: B 153 ASP cc_start: 0.8112 (OUTLIER) cc_final: 0.7390 (p0) REVERT: B 169 GLU cc_start: 0.7602 (mp0) cc_final: 0.7357 (mp0) REVERT: G 68 ASN cc_start: 0.8334 (OUTLIER) cc_final: 0.8102 (t0) REVERT: G 73 VAL cc_start: 0.8502 (p) cc_final: 0.8239 (t) REVERT: I 91 ASP cc_start: 0.7656 (t70) cc_final: 0.7279 (t0) REVERT: M 78 LYS cc_start: 0.8722 (tptm) cc_final: 0.8444 (tptp) REVERT: S 17 LYS cc_start: 0.9058 (mtpp) cc_final: 0.8842 (mtpp) REVERT: S 25 SER cc_start: 0.8627 (m) cc_final: 0.8216 (m) REVERT: S 32 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.8148 (ttp-170) REVERT: S 65 GLU cc_start: 0.7957 (tp30) cc_final: 0.7672 (tt0) outliers start: 42 outliers final: 20 residues processed: 254 average time/residue: 1.2002 time to fit residues: 344.3402 Evaluate side-chains 242 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 219 time to evaluate : 1.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 136 MET Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 92 LEU Chi-restraints excluded: chain M residue 4 ILE Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 23 VAL Chi-restraints excluded: chain S residue 32 ARG Chi-restraints excluded: chain S residue 48 THR Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 137 optimal weight: 0.9980 chunk 104 optimal weight: 0.9990 chunk 72 optimal weight: 6.9990 chunk 15 optimal weight: 5.9990 chunk 66 optimal weight: 10.0000 chunk 93 optimal weight: 6.9990 chunk 139 optimal weight: 0.6980 chunk 147 optimal weight: 0.8980 chunk 132 optimal weight: 2.9990 chunk 39 optimal weight: 4.9990 chunk 123 optimal weight: 9.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 146 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 ASN C 185 ASN I 4 ASN I 37 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8595 moved from start: 0.2201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 19806 Z= 0.218 Angle : 0.625 12.784 28956 Z= 0.355 Chirality : 0.036 0.180 3598 Planarity : 0.006 0.126 1999 Dihedral : 21.969 177.797 8324 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 4.99 % Allowed : 20.09 % Favored : 74.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.25), residues: 1093 helix: 1.48 (0.23), residues: 506 sheet: 0.51 (0.39), residues: 173 loop : -0.55 (0.30), residues: 414 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 201 HIS 0.004 0.001 HIS J 15 PHE 0.024 0.001 PHE I 127 TYR 0.013 0.001 TYR C 42 ARG 0.004 0.000 ARG C 136 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 230 time to evaluate : 1.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.6187 (OUTLIER) cc_final: 0.5949 (pmtt) REVERT: B 82 ASP cc_start: 0.7748 (p0) cc_final: 0.7462 (p0) REVERT: B 118 GLU cc_start: 0.7460 (pt0) cc_final: 0.7072 (pt0) REVERT: B 153 ASP cc_start: 0.8142 (OUTLIER) cc_final: 0.7453 (p0) REVERT: B 169 GLU cc_start: 0.7666 (mp0) cc_final: 0.7423 (mp0) REVERT: G 68 ASN cc_start: 0.8322 (OUTLIER) cc_final: 0.8066 (t0) REVERT: G 73 VAL cc_start: 0.8486 (p) cc_final: 0.8227 (t) REVERT: I 91 ASP cc_start: 0.7546 (t70) cc_final: 0.7211 (t0) REVERT: J 30 LYS cc_start: 0.9170 (mtpp) cc_final: 0.8732 (mmpt) REVERT: J 88 MET cc_start: 0.8405 (OUTLIER) cc_final: 0.8171 (ptp) REVERT: M 78 LYS cc_start: 0.8720 (tptm) cc_final: 0.8451 (tptp) REVERT: M 82 ASP cc_start: 0.8212 (m-30) cc_final: 0.7911 (m-30) REVERT: S 17 LYS cc_start: 0.8982 (mtpp) cc_final: 0.8695 (mtpp) REVERT: S 21 LYS cc_start: 0.8910 (tptt) cc_final: 0.8709 (tptp) REVERT: S 32 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.7985 (mtp85) outliers start: 46 outliers final: 23 residues processed: 252 average time/residue: 1.2369 time to fit residues: 351.8028 Evaluate side-chains 243 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 215 time to evaluate : 1.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 136 MET Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 88 MET Chi-restraints excluded: chain J residue 92 LEU Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain N residue 32 SER Chi-restraints excluded: chain N residue 37 SER Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 32 ARG Chi-restraints excluded: chain S residue 48 THR Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 83 optimal weight: 4.9990 chunk 2 optimal weight: 4.9990 chunk 110 optimal weight: 4.9990 chunk 61 optimal weight: 0.9990 chunk 126 optimal weight: 0.4980 chunk 102 optimal weight: 8.9990 chunk 0 optimal weight: 5.9990 chunk 75 optimal weight: 0.9980 chunk 132 optimal weight: 0.0070 chunk 37 optimal weight: 4.9990 chunk 49 optimal weight: 10.0000 overall best weight: 1.5002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 39 HIS B 146 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 ASN C 185 ASN I 4 ASN I 32 GLN I 37 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8602 moved from start: 0.2303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 19806 Z= 0.241 Angle : 0.633 12.736 28956 Z= 0.359 Chirality : 0.036 0.179 3598 Planarity : 0.006 0.127 1999 Dihedral : 21.952 178.465 8324 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.39 % Favored : 95.52 % Rotamer: Outliers : 5.21 % Allowed : 21.28 % Favored : 73.51 % 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: 0.93 (0.26), residues: 1093 helix: 1.56 (0.24), residues: 504 sheet: 0.57 (0.39), residues: 176 loop : -0.48 (0.30), residues: 413 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 201 HIS 0.004 0.001 HIS J 15 PHE 0.017 0.001 PHE B 198 TYR 0.015 0.002 TYR I 6 ARG 0.003 0.000 ARG B 108 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 222 time to evaluate : 1.415 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 39 HIS cc_start: -0.0125 (OUTLIER) cc_final: -0.0388 (m-70) REVERT: B 45 LYS cc_start: 0.6118 (OUTLIER) cc_final: 0.3690 (mmtt) REVERT: B 82 ASP cc_start: 0.7832 (p0) cc_final: 0.7531 (p0) REVERT: B 118 GLU cc_start: 0.7320 (pt0) cc_final: 0.7035 (pt0) REVERT: B 169 GLU cc_start: 0.7733 (mp0) cc_final: 0.7490 (mp0) REVERT: G 60 GLU cc_start: 0.8245 (mp0) cc_final: 0.7768 (mp0) REVERT: G 68 ASN cc_start: 0.8277 (OUTLIER) cc_final: 0.7999 (t0) REVERT: G 73 VAL cc_start: 0.8499 (p) cc_final: 0.8240 (t) REVERT: I 91 ASP cc_start: 0.7560 (t70) cc_final: 0.7213 (t0) REVERT: J 30 LYS cc_start: 0.9155 (mtpp) cc_final: 0.8712 (mmpt) REVERT: J 82 LYS cc_start: 0.8193 (tmmt) cc_final: 0.7912 (ptmm) REVERT: M 50 GLU cc_start: 0.7694 (tp30) cc_final: 0.7471 (tp30) REVERT: M 78 LYS cc_start: 0.8706 (tptm) cc_final: 0.8435 (tptp) REVERT: S 32 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.7940 (mtp85) outliers start: 48 outliers final: 26 residues processed: 249 average time/residue: 1.2312 time to fit residues: 345.1671 Evaluate side-chains 245 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 215 time to evaluate : 1.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 39 HIS Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 136 MET Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 92 LEU Chi-restraints excluded: chain M residue 4 ILE Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 55 THR Chi-restraints excluded: chain N residue 37 SER Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 32 ARG Chi-restraints excluded: chain S residue 48 THR Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 133 optimal weight: 3.9990 chunk 29 optimal weight: 4.9990 chunk 86 optimal weight: 4.9990 chunk 36 optimal weight: 5.9990 chunk 148 optimal weight: 0.0040 chunk 122 optimal weight: 0.8980 chunk 68 optimal weight: 2.9990 chunk 12 optimal weight: 3.9990 chunk 48 optimal weight: 30.0000 chunk 77 optimal weight: 4.9990 chunk 142 optimal weight: 2.9990 overall best weight: 2.1798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 ASN ** C 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 ASN I 4 ASN I 37 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8626 moved from start: 0.2384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 19806 Z= 0.323 Angle : 0.666 12.948 28956 Z= 0.373 Chirality : 0.039 0.186 3598 Planarity : 0.006 0.128 1999 Dihedral : 21.955 178.329 8324 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 9.41 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.30 % Favored : 95.61 % Rotamer: Outliers : 5.10 % Allowed : 22.80 % Favored : 72.10 % 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 (0.26), residues: 1093 helix: 1.55 (0.24), residues: 505 sheet: 0.58 (0.39), residues: 176 loop : -0.52 (0.30), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 201 HIS 0.013 0.001 HIS B 39 PHE 0.027 0.002 PHE I 127 TYR 0.014 0.002 TYR C 42 ARG 0.004 0.000 ARG J 89 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 262 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 215 time to evaluate : 1.360 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.6098 (OUTLIER) cc_final: 0.3701 (mmtt) REVERT: B 82 ASP cc_start: 0.7858 (p0) cc_final: 0.7560 (p0) REVERT: B 118 GLU cc_start: 0.7326 (pt0) cc_final: 0.7065 (pt0) REVERT: B 169 GLU cc_start: 0.7722 (mp0) cc_final: 0.7463 (mp0) REVERT: G 60 GLU cc_start: 0.8208 (mp0) cc_final: 0.7754 (mp0) REVERT: G 68 ASN cc_start: 0.8338 (OUTLIER) cc_final: 0.8078 (t0) REVERT: G 73 VAL cc_start: 0.8516 (p) cc_final: 0.8261 (t) REVERT: G 129 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7659 (pp20) REVERT: I 91 ASP cc_start: 0.7583 (t70) cc_final: 0.7233 (t0) REVERT: J 82 LYS cc_start: 0.7904 (tmmt) cc_final: 0.7542 (ptmm) REVERT: M 78 LYS cc_start: 0.8716 (tptm) cc_final: 0.8449 (tptp) REVERT: S 32 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.8177 (mtp85) outliers start: 47 outliers final: 31 residues processed: 241 average time/residue: 1.2434 time to fit residues: 336.8870 Evaluate side-chains 242 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 207 time to evaluate : 1.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain G residue 129 GLU Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 80 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 92 LEU Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 55 THR Chi-restraints excluded: chain M residue 68 ASP Chi-restraints excluded: chain M residue 76 SER Chi-restraints excluded: chain N residue 34 VAL Chi-restraints excluded: chain N residue 37 SER Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 32 ARG Chi-restraints excluded: chain S residue 48 THR Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 16 optimal weight: 5.9990 chunk 84 optimal weight: 0.0050 chunk 108 optimal weight: 0.1980 chunk 83 optimal weight: 0.9990 chunk 124 optimal weight: 3.9990 chunk 82 optimal weight: 0.0980 chunk 147 optimal weight: 0.9980 chunk 92 optimal weight: 1.9990 chunk 89 optimal weight: 5.9990 chunk 68 optimal weight: 2.9990 chunk 91 optimal weight: 1.9990 overall best weight: 0.4596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 ASN B 146 ASN C 6 HIS I 4 ASN I 37 GLN J 70 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8558 moved from start: 0.2589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 19806 Z= 0.160 Angle : 0.613 12.642 28956 Z= 0.349 Chirality : 0.034 0.173 3598 Planarity : 0.006 0.124 1999 Dihedral : 21.929 179.159 8324 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.57 % Favored : 96.34 % Rotamer: Outliers : 3.69 % Allowed : 25.52 % Favored : 70.79 % 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: 1.08 (0.26), residues: 1093 helix: 1.66 (0.24), residues: 504 sheet: 0.83 (0.40), residues: 173 loop : -0.47 (0.30), residues: 416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C 201 HIS 0.004 0.001 HIS J 15 PHE 0.011 0.001 PHE B 198 TYR 0.012 0.001 TYR C 42 ARG 0.011 0.000 ARG J 89 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 226 time to evaluate : 1.521 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.5994 (OUTLIER) cc_final: 0.3692 (mmtt) REVERT: B 82 ASP cc_start: 0.7803 (p0) cc_final: 0.7527 (p0) REVERT: B 127 ASP cc_start: 0.8053 (p0) cc_final: 0.7660 (m-30) REVERT: B 169 GLU cc_start: 0.7748 (mp0) cc_final: 0.7409 (mp0) REVERT: G 60 GLU cc_start: 0.8076 (mp0) cc_final: 0.7657 (mp0) REVERT: G 68 ASN cc_start: 0.8339 (t160) cc_final: 0.8120 (t0) REVERT: G 73 VAL cc_start: 0.8477 (p) cc_final: 0.8211 (t) REVERT: G 129 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7611 (pp20) REVERT: I 91 ASP cc_start: 0.7429 (t70) cc_final: 0.7102 (t0) REVERT: I 127 PHE cc_start: 0.8808 (t80) cc_final: 0.8440 (t80) REVERT: J 14 ASP cc_start: 0.8091 (t0) cc_final: 0.7646 (t0) REVERT: J 30 LYS cc_start: 0.9133 (mtpp) cc_final: 0.8769 (mmpt) REVERT: M 27 LYS cc_start: 0.8775 (tptm) cc_final: 0.8556 (tptm) REVERT: M 50 GLU cc_start: 0.7732 (tp30) cc_final: 0.7532 (tp30) REVERT: M 78 LYS cc_start: 0.8698 (tptm) cc_final: 0.8413 (tptp) REVERT: M 82 ASP cc_start: 0.8178 (m-30) cc_final: 0.7851 (m-30) REVERT: S 32 ARG cc_start: 0.8654 (OUTLIER) cc_final: 0.8014 (mtp85) outliers start: 34 outliers final: 20 residues processed: 248 average time/residue: 1.2387 time to fit residues: 346.0317 Evaluate side-chains 230 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 207 time to evaluate : 1.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain G residue 30 LEU Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain G residue 129 GLU Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 55 THR Chi-restraints excluded: chain N residue 34 VAL Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 32 ARG Chi-restraints excluded: chain S residue 48 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 58 optimal weight: 6.9990 chunk 88 optimal weight: 6.9990 chunk 44 optimal weight: 4.9990 chunk 28 optimal weight: 4.9990 chunk 93 optimal weight: 8.9990 chunk 100 optimal weight: 10.0000 chunk 72 optimal weight: 6.9990 chunk 13 optimal weight: 4.9990 chunk 115 optimal weight: 4.9990 chunk 134 optimal weight: 0.8980 chunk 141 optimal weight: 4.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 ASN C 140 ASN C 185 ASN I 4 ASN I 32 GLN I 37 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.2535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.089 19806 Z= 0.579 Angle : 0.789 13.701 28956 Z= 0.428 Chirality : 0.046 0.199 3598 Planarity : 0.008 0.134 1999 Dihedral : 21.986 177.749 8324 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.22 % Favored : 94.69 % Rotamer: Outliers : 4.89 % Allowed : 25.08 % Favored : 70.03 % 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: 0.71 (0.25), residues: 1093 helix: 1.36 (0.23), residues: 506 sheet: 0.57 (0.39), residues: 176 loop : -0.63 (0.30), residues: 411 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP C 201 HIS 0.005 0.001 HIS M 12 PHE 0.018 0.002 PHE B 198 TYR 0.018 0.003 TYR I 7 ARG 0.005 0.001 ARG I 106 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 195 time to evaluate : 1.362 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.6220 (OUTLIER) cc_final: 0.3878 (mmtt) REVERT: B 82 ASP cc_start: 0.7872 (p0) cc_final: 0.7611 (p0) REVERT: G 68 ASN cc_start: 0.8352 (OUTLIER) cc_final: 0.8091 (t0) REVERT: G 73 VAL cc_start: 0.8454 (p) cc_final: 0.8211 (t) REVERT: G 129 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7737 (pp20) REVERT: I 91 ASP cc_start: 0.7745 (t70) cc_final: 0.7345 (t0) REVERT: J 82 LYS cc_start: 0.8013 (tmmt) cc_final: 0.7511 (ptmm) REVERT: M 78 LYS cc_start: 0.8722 (tptm) cc_final: 0.8420 (tptp) outliers start: 45 outliers final: 28 residues processed: 222 average time/residue: 1.1633 time to fit residues: 293.1750 Evaluate side-chains 220 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 189 time to evaluate : 1.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 186 ILE Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 197 ASP Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain G residue 129 GLU Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 52 LEU Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 76 SER Chi-restraints excluded: chain N residue 34 VAL Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 29 LYS Chi-restraints excluded: chain S residue 48 THR Chi-restraints excluded: chain S residue 56 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 128 optimal weight: 4.9990 chunk 137 optimal weight: 0.9990 chunk 141 optimal weight: 0.9980 chunk 82 optimal weight: 0.5980 chunk 59 optimal weight: 7.9990 chunk 107 optimal weight: 0.9990 chunk 42 optimal weight: 0.9990 chunk 124 optimal weight: 2.9990 chunk 129 optimal weight: 1.9990 chunk 136 optimal weight: 2.9990 chunk 90 optimal weight: 0.6980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 ASN C 185 ASN I 4 ASN I 37 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.2638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 19806 Z= 0.193 Angle : 0.649 12.625 28956 Z= 0.364 Chirality : 0.036 0.183 3598 Planarity : 0.006 0.125 1999 Dihedral : 21.963 178.661 8324 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.93 % Favored : 95.97 % Rotamer: Outliers : 3.04 % Allowed : 27.58 % Favored : 69.38 % 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: 0.95 (0.26), residues: 1093 helix: 1.58 (0.24), residues: 503 sheet: 0.73 (0.40), residues: 175 loop : -0.54 (0.30), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 201 HIS 0.003 0.000 HIS J 15 PHE 0.010 0.001 PHE G 18 TYR 0.022 0.002 TYR I 6 ARG 0.003 0.000 ARG B 108 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 205 time to evaluate : 1.408 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 45 LYS cc_start: 0.5981 (OUTLIER) cc_final: 0.3879 (mmtt) REVERT: B 82 ASP cc_start: 0.7784 (p0) cc_final: 0.7485 (p0) REVERT: B 123 ASP cc_start: 0.7794 (p0) cc_final: 0.7562 (p0) REVERT: B 127 ASP cc_start: 0.8092 (p0) cc_final: 0.7785 (m-30) REVERT: G 60 GLU cc_start: 0.8127 (mp0) cc_final: 0.7663 (mp0) REVERT: G 68 ASN cc_start: 0.8387 (OUTLIER) cc_final: 0.8119 (t0) REVERT: G 73 VAL cc_start: 0.8443 (p) cc_final: 0.8192 (t) REVERT: I 91 ASP cc_start: 0.7516 (t70) cc_final: 0.7235 (t0) REVERT: I 127 PHE cc_start: 0.8811 (t80) cc_final: 0.8579 (t80) REVERT: J 88 MET cc_start: 0.8491 (tpp) cc_final: 0.8222 (ptp) REVERT: M 27 LYS cc_start: 0.8823 (tptm) cc_final: 0.8596 (tptm) REVERT: M 78 LYS cc_start: 0.8704 (tptm) cc_final: 0.8381 (tptp) REVERT: S 65 GLU cc_start: 0.8250 (tp30) cc_final: 0.7948 (tp30) outliers start: 28 outliers final: 17 residues processed: 223 average time/residue: 1.1732 time to fit residues: 297.2255 Evaluate side-chains 219 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 200 time to evaluate : 1.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 45 LYS Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain I residue 48 VAL Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain N residue 34 VAL Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 48 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 145 optimal weight: 0.0970 chunk 88 optimal weight: 2.9990 chunk 68 optimal weight: 0.7980 chunk 101 optimal weight: 10.0000 chunk 152 optimal weight: 0.3980 chunk 140 optimal weight: 0.9990 chunk 121 optimal weight: 1.9990 chunk 12 optimal weight: 4.9990 chunk 93 optimal weight: 8.9990 chunk 74 optimal weight: 0.0870 chunk 96 optimal weight: 6.9990 overall best weight: 0.4758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 ASN I 4 ASN I 32 GLN I 37 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.2906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19806 Z= 0.167 Angle : 0.644 12.884 28956 Z= 0.361 Chirality : 0.034 0.178 3598 Planarity : 0.006 0.124 1999 Dihedral : 21.941 179.746 8324 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 10.30 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.93 % Favored : 95.97 % Rotamer: Outliers : 2.61 % Allowed : 28.01 % Favored : 69.38 % 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 (0.26), residues: 1093 helix: 1.55 (0.24), residues: 502 sheet: 1.01 (0.41), residues: 169 loop : -0.40 (0.30), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 201 HIS 0.003 0.000 HIS J 15 PHE 0.007 0.001 PHE S 74 TYR 0.013 0.002 TYR C 42 ARG 0.007 0.000 ARG M 57 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2186 Ramachandran restraints generated. 1093 Oldfield, 0 Emsley, 1093 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 227 time to evaluate : 1.113 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 82 ASP cc_start: 0.7797 (p0) cc_final: 0.7501 (p0) REVERT: B 123 ASP cc_start: 0.7777 (p0) cc_final: 0.7559 (p0) REVERT: B 127 ASP cc_start: 0.8021 (p0) cc_final: 0.7644 (m-30) REVERT: G 22 LEU cc_start: 0.8552 (mm) cc_final: 0.8102 (tp) REVERT: G 60 GLU cc_start: 0.8082 (mp0) cc_final: 0.7656 (mp0) REVERT: G 68 ASN cc_start: 0.8401 (OUTLIER) cc_final: 0.8145 (t0) REVERT: G 73 VAL cc_start: 0.8412 (p) cc_final: 0.8173 (t) REVERT: G 103 TRP cc_start: 0.8397 (m-10) cc_final: 0.7966 (m-10) REVERT: G 106 GLU cc_start: 0.8781 (tt0) cc_final: 0.8305 (pp20) REVERT: I 91 ASP cc_start: 0.7433 (t70) cc_final: 0.7060 (t0) REVERT: J 14 ASP cc_start: 0.8100 (t0) cc_final: 0.7685 (t0) REVERT: J 30 LYS cc_start: 0.9132 (mtpp) cc_final: 0.8828 (mmpt) REVERT: M 27 LYS cc_start: 0.8789 (tptm) cc_final: 0.8582 (tptm) REVERT: M 78 LYS cc_start: 0.8678 (tptm) cc_final: 0.8333 (tptp) REVERT: M 82 ASP cc_start: 0.8063 (m-30) cc_final: 0.7718 (m-30) REVERT: S 65 GLU cc_start: 0.8156 (tp30) cc_final: 0.7849 (tp30) outliers start: 24 outliers final: 17 residues processed: 240 average time/residue: 1.0986 time to fit residues: 300.9508 Evaluate side-chains 231 residues out of total 921 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 213 time to evaluate : 1.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 94 HIS Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 187 VAL Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 212 LEU Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain G residue 68 ASN Chi-restraints excluded: chain G residue 84 THR Chi-restraints excluded: chain J residue 69 THR Chi-restraints excluded: chain M residue 11 ASP Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 55 THR Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 34 VAL Chi-restraints excluded: chain N residue 100 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 25 SER Chi-restraints excluded: chain S residue 48 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 153 random chunks: chunk 129 optimal weight: 0.7980 chunk 37 optimal weight: 5.9990 chunk 111 optimal weight: 2.9990 chunk 17 optimal weight: 5.9990 chunk 33 optimal weight: 5.9990 chunk 121 optimal weight: 0.9990 chunk 50 optimal weight: 8.9990 chunk 124 optimal weight: 4.9990 chunk 15 optimal weight: 5.9990 chunk 22 optimal weight: 5.9990 chunk 106 optimal weight: 0.5980 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 146 ASN C 140 ASN I 4 ASN I 37 GLN J 20 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.081810 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.057839 restraints weight = 45313.926| |-----------------------------------------------------------------------------| r_work (start): 0.2884 rms_B_bonded: 1.73 r_work: 0.2761 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2665 rms_B_bonded: 3.76 restraints_weight: 0.2500 r_work (final): 0.2665 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8927 moved from start: 0.2755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 19806 Z= 0.321 Angle : 0.692 12.861 28956 Z= 0.383 Chirality : 0.038 0.183 3598 Planarity : 0.006 0.128 1999 Dihedral : 21.936 178.705 8324 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 10.55 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.67 % Favored : 95.24 % Rotamer: Outliers : 2.93 % Allowed : 28.56 % Favored : 68.51 % 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: 0.96 (0.26), residues: 1093 helix: 1.48 (0.23), residues: 503 sheet: 0.81 (0.40), residues: 175 loop : -0.43 (0.31), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 201 HIS 0.005 0.001 HIS J 15 PHE 0.032 0.002 PHE B 91 TYR 0.019 0.002 TYR I 7 ARG 0.007 0.000 ARG G 119 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5914.46 seconds wall clock time: 105 minutes 52.60 seconds (6352.60 seconds total)