Starting phenix.real_space_refine on Wed Dec 13 04:07:55 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dk2_27481/12_2023/8dk2_27481_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.020 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: 6 Type Number sf(0) Gaussians P 58 5.49 5 Mg 2 5.21 5 S 51 5.16 5 C 14634 2.51 5 N 4387 2.21 5 O 4595 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 886": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 23727 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 3527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3527 Classifications: {'peptide': 441} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 16, 'TRANS': 424} Chain breaks: 4 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "B" Number of atoms: 2738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2738 Classifications: {'peptide': 341} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 11, 'TRANS': 329} Chain breaks: 3 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "C" Number of atoms: 5720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 723, 5720 Classifications: {'peptide': 723} Link IDs: {'PTRANS': 17, 'TRANS': 705} Chain breaks: 2 Chain: "D" Number of atoms: 5680 Number of conformers: 1 Conformer: "" Number of residues, atoms: 718, 5680 Classifications: {'peptide': 718} Link IDs: {'PTRANS': 17, 'TRANS': 700} Chain breaks: 2 Chain: "F" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 507 Classifications: {'peptide': 63} Link IDs: {'PTRANS': 3, 'TRANS': 59} Chain: "G" Number of atoms: 1506 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1506 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 7, 'TRANS': 181} Chain: "H" Number of atoms: 1413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1413 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 7, 'TRANS': 168} Chain breaks: 2 Chain: "I" Number of atoms: 1506 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1506 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 7, 'TRANS': 181} Chain: "P" Number of atoms: 520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 520 Classifications: {'DNA': 26} Link IDs: {'rna3p': 25} Chain: "Q" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 546 Classifications: {'DNA': 26} Link IDs: {'rna3p': 25} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 12.31, per 1000 atoms: 0.52 Number of scatterers: 23727 At special positions: 0 Unit cell: (168.67, 145.203, 288.94, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 51 16.00 P 58 15.00 Mg 2 11.99 O 4595 8.00 N 4387 7.00 C 14634 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: 11.36 Conformation dependent library (CDL) restraints added in 4.1 seconds 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5340 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 109 helices and 17 sheets defined 60.3% alpha, 8.0% beta 26 base pairs and 50 stacking pairs defined. Time for finding SS restraints: 9.88 Creating SS restraints... Processing helix chain 'A' and resid 6 through 18 Processing helix chain 'A' and resid 20 through 26 Processing helix chain 'A' and resid 30 through 40 Processing helix chain 'A' and resid 52 through 62 Processing helix chain 'A' and resid 78 through 90 Processing helix chain 'A' and resid 105 through 117 removed outlier: 3.879A pdb=" N LEU A 117 " --> pdb=" O PHE A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 142 Processing helix chain 'A' and resid 149 through 169 Processing helix chain 'A' and resid 178 through 196 removed outlier: 3.829A pdb=" N SER A 194 " --> pdb=" O ASN A 190 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N LEU A 195 " --> pdb=" O LEU A 191 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N ARG A 196 " --> pdb=" O ALA A 192 " (cutoff:3.500A) Processing helix chain 'A' and resid 199 through 219 removed outlier: 3.660A pdb=" N GLU A 203 " --> pdb=" O PHE A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 225 through 233 Processing helix chain 'A' and resid 242 through 255 Processing helix chain 'A' and resid 257 through 271 removed outlier: 3.674A pdb=" N VAL A 262 " --> pdb=" O ALA A 258 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 279 No H-bonds generated for 'chain 'A' and resid 276 through 279' Processing helix chain 'A' and resid 282 through 289 Processing helix chain 'A' and resid 291 through 319 removed outlier: 3.861A pdb=" N VAL A 302 " --> pdb=" O GLU A 298 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU A 303 " --> pdb=" O SER A 299 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLN A 304 " --> pdb=" O GLN A 300 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA A 305 " --> pdb=" O ALA A 301 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 341 removed outlier: 3.765A pdb=" N LEU A 340 " --> pdb=" O PHE A 336 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N SER A 341 " --> pdb=" O ASN A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 347 through 350 No H-bonds generated for 'chain 'A' and resid 347 through 350' Processing helix chain 'A' and resid 410 through 424 Processing helix chain 'A' and resid 430 through 436 Processing helix chain 'A' and resid 446 through 455 Processing helix chain 'B' and resid 6 through 18 Processing helix chain 'B' and resid 20 through 25 Processing helix chain 'B' and resid 30 through 40 Processing helix chain 'B' and resid 52 through 64 removed outlier: 4.170A pdb=" N ALA B 63 " --> pdb=" O GLU B 59 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N TYR B 64 " --> pdb=" O MET B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 91 removed outlier: 3.630A pdb=" N ARG B 83 " --> pdb=" O LEU B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 117 removed outlier: 3.656A pdb=" N LEU B 117 " --> pdb=" O PHE B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 126 through 142 Processing helix chain 'B' and resid 147 through 169 Processing helix chain 'B' and resid 178 through 196 removed outlier: 3.645A pdb=" N SER B 194 " --> pdb=" O ASN B 190 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU B 195 " --> pdb=" O LEU B 191 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ARG B 196 " --> pdb=" O ALA B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 199 through 219 removed outlier: 3.872A pdb=" N GLU B 203 " --> pdb=" O PHE B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 225 through 233 Processing helix chain 'B' and resid 242 through 254 Processing helix chain 'B' and resid 257 through 271 removed outlier: 3.563A pdb=" N VAL B 262 " --> pdb=" O ALA B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 276 through 279 No H-bonds generated for 'chain 'B' and resid 276 through 279' Processing helix chain 'B' and resid 282 through 289 Processing helix chain 'B' and resid 291 through 319 removed outlier: 3.534A pdb=" N VAL B 302 " --> pdb=" O GLU B 298 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU B 303 " --> pdb=" O SER B 299 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLN B 304 " --> pdb=" O GLN B 300 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA B 305 " --> pdb=" O ALA B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 341 removed outlier: 3.796A pdb=" N LEU B 340 " --> pdb=" O PHE B 336 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N SER B 341 " --> pdb=" O ASN B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 350 No H-bonds generated for 'chain 'B' and resid 347 through 350' Processing helix chain 'C' and resid 49 through 59 removed outlier: 3.722A pdb=" N VAL C 53 " --> pdb=" O LYS C 49 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LEU C 59 " --> pdb=" O ALA C 55 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 85 Processing helix chain 'C' and resid 136 through 138 No H-bonds generated for 'chain 'C' and resid 136 through 138' Processing helix chain 'C' and resid 153 through 161 Processing helix chain 'C' and resid 165 through 174 removed outlier: 4.014A pdb=" N MET C 171 " --> pdb=" O ALA C 167 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N GLU C 172 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LYS C 173 " --> pdb=" O ARG C 169 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP C 174 " --> pdb=" O GLN C 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 184 through 195 Processing helix chain 'C' and resid 201 through 209 Processing helix chain 'C' and resid 217 through 223 Processing helix chain 'C' and resid 234 through 341 removed outlier: 4.488A pdb=" N SER C 241 " --> pdb=" O GLU C 237 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N PHE C 242 " --> pdb=" O VAL C 238 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ASP C 243 " --> pdb=" O ALA C 239 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N ASP C 244 " --> pdb=" O SER C 240 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LEU C 245 " --> pdb=" O SER C 241 " (cutoff:3.500A) Proline residue: C 264 - end of helix Proline residue: C 290 - end of helix Processing helix chain 'C' and resid 692 through 740 Processing helix chain 'C' and resid 747 through 756 removed outlier: 3.604A pdb=" N ALA C 755 " --> pdb=" O GLU C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 767 through 807 Processing helix chain 'C' and resid 819 through 849 Proline residue: C 823 - end of helix removed outlier: 4.301A pdb=" N LEU C 837 " --> pdb=" O THR C 833 " (cutoff:3.500A) Proline residue: C 838 - end of helix removed outlier: 4.248A pdb=" N GLU C 846 " --> pdb=" O LYS C 842 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ASN C 849 " --> pdb=" O LEU C 845 " (cutoff:3.500A) Processing helix chain 'C' and resid 853 through 883 removed outlier: 3.836A pdb=" N ILE C 863 " --> pdb=" O LEU C 859 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N THR C 880 " --> pdb=" O ASP C 876 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N MET C 881 " --> pdb=" O LEU C 877 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLN C 882 " --> pdb=" O ASN C 878 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N ARG C 883 " --> pdb=" O SER C 879 " (cutoff:3.500A) Processing helix chain 'C' and resid 902 through 917 removed outlier: 4.058A pdb=" N ARG C 905 " --> pdb=" O GLU C 902 " (cutoff:3.500A) Processing helix chain 'C' and resid 929 through 942 Processing helix chain 'C' and resid 948 through 954 Processing helix chain 'C' and resid 956 through 958 No H-bonds generated for 'chain 'C' and resid 956 through 958' Processing helix chain 'C' and resid 986 through 1004 removed outlier: 3.595A pdb=" N GLU C 990 " --> pdb=" O GLY C 986 " (cutoff:3.500A) Processing helix chain 'C' and resid 1006 through 1009 Processing helix chain 'C' and resid 1029 through 1042 Processing helix chain 'C' and resid 1056 through 1061 Processing helix chain 'C' and resid 1082 through 1087 removed outlier: 3.694A pdb=" N GLU C1087 " --> pdb=" O GLU C1083 " (cutoff:3.500A) Processing helix chain 'D' and resid 49 through 59 removed outlier: 4.354A pdb=" N LEU D 59 " --> pdb=" O ALA D 55 " (cutoff:3.500A) Processing helix chain 'D' and resid 69 through 71 No H-bonds generated for 'chain 'D' and resid 69 through 71' Processing helix chain 'D' and resid 80 through 85 Processing helix chain 'D' and resid 153 through 162 Processing helix chain 'D' and resid 165 through 172 removed outlier: 3.805A pdb=" N MET D 171 " --> pdb=" O ALA D 167 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N GLU D 172 " --> pdb=" O LEU D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 184 through 195 Processing helix chain 'D' and resid 201 through 209 removed outlier: 3.570A pdb=" N ALA D 209 " --> pdb=" O LEU D 205 " (cutoff:3.500A) Processing helix chain 'D' and resid 217 through 223 Processing helix chain 'D' and resid 232 through 340 removed outlier: 3.888A pdb=" N PHE D 242 " --> pdb=" O VAL D 238 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ASP D 243 " --> pdb=" O ALA D 239 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP D 244 " --> pdb=" O SER D 240 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N LEU D 245 " --> pdb=" O SER D 241 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N THR D 246 " --> pdb=" O PHE D 242 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASP D 247 " --> pdb=" O ASP D 243 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE D 248 " --> pdb=" O ASP D 244 " (cutoff:3.500A) Proline residue: D 264 - end of helix removed outlier: 4.121A pdb=" N ARG D 271 " --> pdb=" O ASP D 267 " (cutoff:3.500A) Proline residue: D 290 - end of helix Processing helix chain 'D' and resid 692 through 740 Processing helix chain 'D' and resid 749 through 756 Processing helix chain 'D' and resid 762 through 807 removed outlier: 3.973A pdb=" N LEU D 765 " --> pdb=" O THR D 762 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N GLY D 766 " --> pdb=" O ASP D 763 " (cutoff:3.500A) Processing helix chain 'D' and resid 819 through 834 Proline residue: D 823 - end of helix Processing helix chain 'D' and resid 836 through 849 removed outlier: 4.075A pdb=" N PHE D 844 " --> pdb=" O LYS D 840 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASN D 849 " --> pdb=" O LEU D 845 " (cutoff:3.500A) Processing helix chain 'D' and resid 853 through 883 removed outlier: 3.711A pdb=" N SER D 879 " --> pdb=" O ASP D 875 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR D 880 " --> pdb=" O ASP D 876 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N MET D 881 " --> pdb=" O LEU D 877 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN D 882 " --> pdb=" O ASN D 878 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ARG D 883 " --> pdb=" O SER D 879 " (cutoff:3.500A) Processing helix chain 'D' and resid 904 through 917 Processing helix chain 'D' and resid 928 through 943 Processing helix chain 'D' and resid 948 through 954 Processing helix chain 'D' and resid 956 through 958 No H-bonds generated for 'chain 'D' and resid 956 through 958' Processing helix chain 'D' and resid 986 through 1004 Processing helix chain 'D' and resid 1029 through 1041 Processing helix chain 'D' and resid 1055 through 1061 removed outlier: 3.784A pdb=" N HIS D1060 " --> pdb=" O ARG D1056 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS D1061 " --> pdb=" O LEU D1057 " (cutoff:3.500A) Processing helix chain 'F' and resid 50 through 62 Processing helix chain 'F' and resid 71 through 78 Processing helix chain 'F' and resid 81 through 89 Processing helix chain 'G' and resid 50 through 62 Processing helix chain 'G' and resid 71 through 89 removed outlier: 3.844A pdb=" N ASN G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ILE G 81 " --> pdb=" O ALA G 77 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N GLU G 82 " --> pdb=" O LEU G 78 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL G 83 " --> pdb=" O THR G 79 " (cutoff:3.500A) Processing helix chain 'G' and resid 131 through 149 Processing helix chain 'G' and resid 162 through 173 Proline residue: G 167 - end of helix removed outlier: 3.850A pdb=" N TYR G 172 " --> pdb=" O GLN G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 179 through 196 removed outlier: 3.768A pdb=" N HIS G 196 " --> pdb=" O GLN G 192 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 217 Processing helix chain 'G' and resid 220 through 234 Processing helix chain 'H' and resid 50 through 62 Processing helix chain 'H' and resid 71 through 78 Processing helix chain 'H' and resid 81 through 89 Processing helix chain 'H' and resid 131 through 149 removed outlier: 4.204A pdb=" N LEU H 136 " --> pdb=" O GLU H 132 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 173 removed outlier: 3.646A pdb=" N ILE H 166 " --> pdb=" O VAL H 162 " (cutoff:3.500A) Proline residue: H 167 - end of helix removed outlier: 4.278A pdb=" N TYR H 172 " --> pdb=" O GLN H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 179 through 196 removed outlier: 3.590A pdb=" N HIS H 196 " --> pdb=" O GLN H 192 " (cutoff:3.500A) Processing helix chain 'H' and resid 212 through 214 No H-bonds generated for 'chain 'H' and resid 212 through 214' Processing helix chain 'H' and resid 220 through 235 Processing helix chain 'I' and resid 50 through 62 Processing helix chain 'I' and resid 71 through 91 removed outlier: 3.670A pdb=" N ASN I 80 " --> pdb=" O SER I 76 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE I 81 " --> pdb=" O ALA I 77 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLU I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N VAL I 83 " --> pdb=" O THR I 79 " (cutoff:3.500A) Proline residue: I 90 - end of helix Processing helix chain 'I' and resid 131 through 149 Processing helix chain 'I' and resid 162 through 173 Proline residue: I 167 - end of helix removed outlier: 3.831A pdb=" N TYR I 172 " --> pdb=" O GLN I 168 " (cutoff:3.500A) Processing helix chain 'I' and resid 179 through 196 removed outlier: 3.765A pdb=" N HIS I 196 " --> pdb=" O GLN I 192 " (cutoff:3.500A) Processing helix chain 'I' and resid 212 through 217 Processing helix chain 'I' and resid 220 through 234 Processing sheet with id= A, first strand: chain 'A' and resid 94 through 96 Processing sheet with id= B, first strand: chain 'A' and resid 466 through 470 removed outlier: 3.693A pdb=" N LEU A 482 " --> pdb=" O GLN A 466 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL A 468 " --> pdb=" O PHE A 480 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 94 through 96 Processing sheet with id= D, first strand: chain 'C' and resid 29 through 33 removed outlier: 7.232A pdb=" N THR C 113 " --> pdb=" O THR C 16 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N ILE C 18 " --> pdb=" O ALA C 111 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N ALA C 111 " --> pdb=" O ILE C 18 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N LEU C 20 " --> pdb=" O ALA C 109 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N ALA C 109 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA C 112 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG C 116 " --> pdb=" O ALA C 119 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLY C 124 " --> pdb=" O LEU C 144 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 1076 through 1081 removed outlier: 3.651A pdb=" N THR C 39 " --> pdb=" O ALA C1046 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ILE C1018 " --> pdb=" O VAL C1047 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ILE C1049 " --> pdb=" O ILE C1018 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LEU C1020 " --> pdb=" O ILE C1049 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 890 through 898 removed outlier: 3.754A pdb=" N GLU C 976 " --> pdb=" O VAL C 966 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ASP C 968 " --> pdb=" O LEU C 974 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N LEU C 974 " --> pdb=" O ASP C 968 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'D' and resid 29 through 33 removed outlier: 7.001A pdb=" N THR D 113 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N ILE D 18 " --> pdb=" O ALA D 111 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N ALA D 111 " --> pdb=" O ILE D 18 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N LEU D 20 " --> pdb=" O ALA D 109 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ALA D 109 " --> pdb=" O LEU D 20 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'D' and resid 39 through 42 removed outlier: 3.886A pdb=" N THR D 39 " --> pdb=" O ALA D1046 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE D1048 " --> pdb=" O THR D 39 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'D' and resid 890 through 898 removed outlier: 3.980A pdb=" N GLU D 976 " --> pdb=" O VAL D 966 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ASP D 968 " --> pdb=" O LEU D 974 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LEU D 974 " --> pdb=" O ASP D 968 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'D' and resid 1064 through 1071 removed outlier: 3.902A pdb=" N ALA D1065 " --> pdb=" O LEU D1080 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'F' and resid 64 through 66 Processing sheet with id= L, first strand: chain 'G' and resid 64 through 66 Processing sheet with id= M, first strand: chain 'G' and resid 158 through 161 removed outlier: 4.746A pdb=" N ALA G 158 " --> pdb=" O ILE G 210 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'H' and resid 64 through 66 Processing sheet with id= O, first strand: chain 'H' and resid 158 through 161 removed outlier: 4.164A pdb=" N ALA H 158 " --> pdb=" O ILE H 210 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'I' and resid 64 through 66 Processing sheet with id= Q, first strand: chain 'I' and resid 159 through 161 1304 hydrogen bonds defined for protein. 3549 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 52 hydrogen bonds 104 hydrogen bond angles 0 basepair planarities 26 basepair parallelities 50 stacking parallelities Total time for adding SS restraints: 8.14 Time building geometry restraints manager: 12.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 8289 1.36 - 1.51: 5987 1.51 - 1.65: 9836 1.65 - 1.80: 49 1.80 - 1.95: 37 Bond restraints: 24198 Sorted by residual: bond pdb=" CA LEU D 289 " pdb=" C LEU D 289 " ideal model delta sigma weight residual 1.524 1.540 -0.016 1.26e-02 6.30e+03 1.58e+00 bond pdb=" CA GLN D 263 " pdb=" C GLN D 263 " ideal model delta sigma weight residual 1.522 1.536 -0.014 1.26e-02 6.30e+03 1.32e+00 bond pdb=" CA GLN C 263 " pdb=" C GLN C 263 " ideal model delta sigma weight residual 1.521 1.535 -0.013 1.17e-02 7.31e+03 1.31e+00 bond pdb=" N LEU D 289 " pdb=" CA LEU D 289 " ideal model delta sigma weight residual 1.457 1.473 -0.016 1.41e-02 5.03e+03 1.30e+00 bond pdb=" C LEU D 289 " pdb=" O LEU D 289 " ideal model delta sigma weight residual 1.238 1.251 -0.014 1.28e-02 6.10e+03 1.13e+00 ... (remaining 24193 not shown) Histogram of bond angle deviations from ideal: 99.96 - 106.78: 853 106.78 - 113.61: 13548 113.61 - 120.43: 9100 120.43 - 127.25: 9100 127.25 - 134.08: 323 Bond angle restraints: 32924 Sorted by residual: angle pdb=" C ALA C 231 " pdb=" N PHE C 232 " pdb=" CA PHE C 232 " ideal model delta sigma weight residual 121.54 128.74 -7.20 1.91e+00 2.74e-01 1.42e+01 angle pdb=" N LEU D 289 " pdb=" CA LEU D 289 " pdb=" C LEU D 289 " ideal model delta sigma weight residual 109.81 117.24 -7.43 2.21e+00 2.05e-01 1.13e+01 angle pdb=" N VAL C1073 " pdb=" CA VAL C1073 " pdb=" C VAL C1073 " ideal model delta sigma weight residual 113.20 110.46 2.74 9.60e-01 1.09e+00 8.12e+00 angle pdb=" C SER C 230 " pdb=" N ALA C 231 " pdb=" CA ALA C 231 " ideal model delta sigma weight residual 121.54 126.10 -4.56 1.91e+00 2.74e-01 5.69e+00 angle pdb=" CA LEU D 860 " pdb=" CB LEU D 860 " pdb=" CG LEU D 860 " ideal model delta sigma weight residual 116.30 124.15 -7.85 3.50e+00 8.16e-02 5.02e+00 ... (remaining 32919 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.56: 14034 26.56 - 53.12: 625 53.12 - 79.68: 55 79.68 - 106.23: 4 106.23 - 132.79: 1 Dihedral angle restraints: 14719 sinusoidal: 6503 harmonic: 8216 Sorted by residual: dihedral pdb=" O1A AGS C1201 " pdb=" O3A AGS C1201 " pdb=" PA AGS C1201 " pdb=" PB AGS C1201 " ideal model delta sinusoidal sigma weight residual -67.73 65.06 -132.79 1 3.00e+01 1.11e-03 1.79e+01 dihedral pdb=" CA THR C1050 " pdb=" C THR C1050 " pdb=" N PRO C1051 " pdb=" CA PRO C1051 " ideal model delta harmonic sigma weight residual 180.00 163.14 16.86 0 5.00e+00 4.00e-02 1.14e+01 dihedral pdb=" CA GLN A 18 " pdb=" C GLN A 18 " pdb=" N HIS A 19 " pdb=" CA HIS A 19 " ideal model delta harmonic sigma weight residual -180.00 -163.29 -16.71 0 5.00e+00 4.00e-02 1.12e+01 ... (remaining 14716 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 2397 0.025 - 0.050: 776 0.050 - 0.075: 337 0.075 - 0.101: 132 0.101 - 0.126: 76 Chirality restraints: 3718 Sorted by residual: chirality pdb=" CA ILE D1049 " pdb=" N ILE D1049 " pdb=" C ILE D1049 " pdb=" CB ILE D1049 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.96e-01 chirality pdb=" CA ILE C1049 " pdb=" N ILE C1049 " pdb=" C ILE C1049 " pdb=" CB ILE C1049 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.94e-01 chirality pdb=" CA VAL A 485 " pdb=" N VAL A 485 " pdb=" C VAL A 485 " pdb=" CB VAL A 485 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.12 2.00e-01 2.50e+01 3.88e-01 ... (remaining 3715 not shown) Planarity restraints: 4130 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN D 780 " -0.009 2.00e-02 2.50e+03 1.79e-02 3.21e+00 pdb=" C GLN D 780 " 0.031 2.00e-02 2.50e+03 pdb=" O GLN D 780 " -0.012 2.00e-02 2.50e+03 pdb=" N GLY D 781 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU D 783 " -0.009 2.00e-02 2.50e+03 1.79e-02 3.20e+00 pdb=" C LEU D 783 " 0.031 2.00e-02 2.50e+03 pdb=" O LEU D 783 " -0.012 2.00e-02 2.50e+03 pdb=" N LYS D 784 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN D 782 " 0.009 2.00e-02 2.50e+03 1.76e-02 3.10e+00 pdb=" C GLN D 782 " -0.030 2.00e-02 2.50e+03 pdb=" O GLN D 782 " 0.011 2.00e-02 2.50e+03 pdb=" N LEU D 783 " 0.010 2.00e-02 2.50e+03 ... (remaining 4127 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 207 2.57 - 3.15: 19148 3.15 - 3.74: 37482 3.74 - 4.32: 47406 4.32 - 4.90: 77958 Nonbonded interactions: 182201 Sorted by model distance: nonbonded pdb=" NH2 ARG D 78 " pdb="MG MG D1202 " model vdw 1.988 2.250 nonbonded pdb=" N ALA C 69 " pdb="MG MG C1202 " model vdw 2.030 2.250 nonbonded pdb=" NE ARG D 78 " pdb="MG MG D1202 " model vdw 2.047 2.250 nonbonded pdb=" N SER C 70 " pdb="MG MG C1202 " model vdw 2.098 2.250 nonbonded pdb=" O ASN C 67 " pdb="MG MG C1202 " model vdw 2.102 2.170 ... (remaining 182196 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 'C' and (resid 10 through 1083 or resid 1201 through 1202)) selection = chain 'D' } ncs_group { reference = (chain 'G' and (resid 48 through 110 or resid 120 through 151 or resid 156 throu \ gh 236)) selection = chain 'H' selection = (chain 'I' and (resid 48 through 110 or resid 120 through 151 or resid 156 throu \ gh 236)) } 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: 5.500 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: 13.110 Check model and map are aligned: 0.370 Set scattering table: 0.250 Process input model: 68.800 Find NCS groups from input model: 1.110 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 91.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 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 : 0.002 0.039 24198 Z= 0.160 Angle : 0.466 7.846 32924 Z= 0.256 Chirality : 0.035 0.126 3718 Planarity : 0.004 0.044 4130 Dihedral : 13.702 132.792 9379 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 2.88 % Allowed : 5.42 % Favored : 91.70 % 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: 2.05 (0.17), residues: 2798 helix: 2.62 (0.13), residues: 1708 sheet: -0.02 (0.33), residues: 279 loop : -0.97 (0.22), residues: 811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 128 HIS 0.003 0.001 HIS D 901 PHE 0.010 0.001 PHE D 187 TYR 0.011 0.001 TYR C 272 ARG 0.002 0.000 ARG C 307 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 162 time to evaluate : 2.685 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 69 outliers final: 23 residues processed: 229 average time/residue: 0.3784 time to fit residues: 133.8057 Evaluate side-chains 102 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 79 time to evaluate : 3.104 Switching outliers to nearest non-outliers outliers start: 23 outliers final: 0 residues processed: 23 average time/residue: 0.2124 time to fit residues: 13.3405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 239 optimal weight: 0.2980 chunk 215 optimal weight: 0.0170 chunk 119 optimal weight: 3.9990 chunk 73 optimal weight: 1.9990 chunk 145 optimal weight: 0.9990 chunk 115 optimal weight: 0.7980 chunk 222 optimal weight: 8.9990 chunk 86 optimal weight: 0.5980 chunk 135 optimal weight: 5.9990 chunk 165 optimal weight: 0.8980 chunk 257 optimal weight: 20.0000 overall best weight: 0.5218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 GLN A 163 HIS B 6 GLN B 80 GLN B 133 GLN B 163 HIS B 240 ASN C 97 GLN C 99 HIS C 103 GLN C 258 GLN C 276 GLN C 336 HIS C 775 HIS C 858 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 901 HIS C1060 HIS D 312 HIS D 712 GLN ** D 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 775 HIS ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 57 GLN G 57 GLN ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 110 GLN G 116 GLN G 127 GLN G 149 GLN G 157 GLN G 196 HIS G 216 HIS H 57 GLN H 69 HIS H 233 GLN I 57 GLN I 80 ASN I 110 GLN I 127 GLN I 142 GLN I 149 GLN I 157 GLN I 168 GLN I 224 GLN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7998 moved from start: 0.1394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 24198 Z= 0.155 Angle : 0.512 9.031 32924 Z= 0.269 Chirality : 0.037 0.220 3718 Planarity : 0.004 0.059 4130 Dihedral : 13.225 134.481 3808 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 0.25 % Allowed : 2.29 % Favored : 97.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.96 (0.17), residues: 2798 helix: 2.48 (0.13), residues: 1717 sheet: 0.12 (0.32), residues: 285 loop : -0.98 (0.22), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 128 HIS 0.009 0.001 HIS C 336 PHE 0.049 0.002 PHE D 844 TYR 0.029 0.001 TYR D 995 ARG 0.010 0.000 ARG F 109 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 100 time to evaluate : 2.899 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 1 residues processed: 106 average time/residue: 0.4142 time to fit residues: 69.3104 Evaluate side-chains 71 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 70 time to evaluate : 2.654 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.2091 time to fit residues: 4.0742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 143 optimal weight: 0.4980 chunk 80 optimal weight: 3.9990 chunk 214 optimal weight: 0.3980 chunk 175 optimal weight: 7.9990 chunk 71 optimal weight: 4.9990 chunk 258 optimal weight: 7.9990 chunk 279 optimal weight: 4.9990 chunk 230 optimal weight: 0.0980 chunk 256 optimal weight: 4.9990 chunk 88 optimal weight: 0.0870 chunk 207 optimal weight: 0.9990 overall best weight: 0.4160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 HIS ** A 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 133 GLN B 163 HIS C 858 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 312 HIS ** D 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 69 HIS ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 205 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7995 moved from start: 0.1716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 24198 Z= 0.139 Angle : 0.483 9.238 32924 Z= 0.253 Chirality : 0.036 0.208 3718 Planarity : 0.004 0.040 4130 Dihedral : 13.259 129.248 3808 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.22 % Favored : 96.75 % Rotamer: Outliers : 0.08 % Allowed : 2.13 % Favored : 97.79 % 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: 2.01 (0.17), residues: 2798 helix: 2.49 (0.13), residues: 1722 sheet: 0.25 (0.32), residues: 285 loop : -0.93 (0.22), residues: 791 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 128 HIS 0.013 0.001 HIS A 163 PHE 0.030 0.001 PHE D 844 TYR 0.012 0.001 TYR D 995 ARG 0.009 0.000 ARG H 207 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 90 time to evaluate : 2.966 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 92 average time/residue: 0.3795 time to fit residues: 56.4431 Evaluate side-chains 63 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 63 time to evaluate : 2.462 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.3427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 255 optimal weight: 0.0070 chunk 194 optimal weight: 1.9990 chunk 134 optimal weight: 4.9990 chunk 28 optimal weight: 7.9990 chunk 123 optimal weight: 20.0000 chunk 173 optimal weight: 2.9990 chunk 259 optimal weight: 0.1980 chunk 274 optimal weight: 9.9990 chunk 135 optimal weight: 0.9990 chunk 245 optimal weight: 20.0000 chunk 73 optimal weight: 0.9980 overall best weight: 0.8402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN ** A 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 133 GLN C 858 GLN C 865 HIS ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 205 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.1845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 24198 Z= 0.148 Angle : 0.469 8.621 32924 Z= 0.248 Chirality : 0.036 0.136 3718 Planarity : 0.003 0.040 4130 Dihedral : 13.269 123.386 3808 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 7.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 0.04 % Allowed : 1.17 % Favored : 98.79 % 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: 2.04 (0.17), residues: 2798 helix: 2.53 (0.13), residues: 1723 sheet: 0.27 (0.32), residues: 285 loop : -0.97 (0.22), residues: 790 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 128 HIS 0.008 0.001 HIS A 163 PHE 0.022 0.001 PHE C 242 TYR 0.009 0.001 TYR I 62 ARG 0.003 0.000 ARG F 109 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 82 time to evaluate : 2.873 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 83 average time/residue: 0.3782 time to fit residues: 51.7853 Evaluate side-chains 62 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 62 time to evaluate : 2.848 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.8218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 228 optimal weight: 2.9990 chunk 155 optimal weight: 3.9990 chunk 3 optimal weight: 5.9990 chunk 204 optimal weight: 0.9990 chunk 113 optimal weight: 5.9990 chunk 234 optimal weight: 9.9990 chunk 189 optimal weight: 5.9990 chunk 0 optimal weight: 9.9990 chunk 140 optimal weight: 0.9990 chunk 246 optimal weight: 0.9990 chunk 69 optimal weight: 3.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 858 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1022 GLN ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 205 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.2060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 24198 Z= 0.256 Angle : 0.535 7.898 32924 Z= 0.283 Chirality : 0.037 0.140 3718 Planarity : 0.004 0.038 4130 Dihedral : 13.297 122.674 3808 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 9.12 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.25 % Favored : 95.71 % Rotamer: Outliers : 0.08 % Allowed : 1.54 % Favored : 98.37 % 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: 1.95 (0.17), residues: 2798 helix: 2.48 (0.13), residues: 1724 sheet: 0.08 (0.33), residues: 285 loop : -1.01 (0.22), residues: 789 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 292 HIS 0.007 0.001 HIS C1069 PHE 0.022 0.002 PHE B 336 TYR 0.011 0.001 TYR C 181 ARG 0.027 0.000 ARG D 750 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 79 time to evaluate : 2.633 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 80 average time/residue: 0.3754 time to fit residues: 49.1944 Evaluate side-chains 62 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 62 time to evaluate : 2.635 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.5476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 92 optimal weight: 0.8980 chunk 247 optimal weight: 9.9990 chunk 54 optimal weight: 7.9990 chunk 161 optimal weight: 0.6980 chunk 67 optimal weight: 4.9990 chunk 274 optimal weight: 0.9980 chunk 228 optimal weight: 9.9990 chunk 127 optimal weight: 6.9990 chunk 22 optimal weight: 0.8980 chunk 90 optimal weight: 0.8980 chunk 144 optimal weight: 0.8980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 466 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 858 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.2149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.148 Angle : 0.468 8.503 32924 Z= 0.250 Chirality : 0.036 0.133 3718 Planarity : 0.003 0.038 4130 Dihedral : 13.194 120.020 3808 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.25 % Favored : 96.71 % Rotamer: Outliers : 0.04 % Allowed : 1.17 % Favored : 98.79 % 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: 2.04 (0.17), residues: 2798 helix: 2.56 (0.13), residues: 1717 sheet: 0.11 (0.33), residues: 285 loop : -0.94 (0.22), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 128 HIS 0.006 0.001 HIS A 163 PHE 0.021 0.001 PHE C 242 TYR 0.008 0.001 TYR C 891 ARG 0.004 0.000 ARG A 157 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 82 time to evaluate : 2.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 83 average time/residue: 0.3949 time to fit residues: 53.6401 Evaluate side-chains 63 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 63 time to evaluate : 2.891 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.7042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 264 optimal weight: 0.0980 chunk 30 optimal weight: 4.9990 chunk 156 optimal weight: 5.9990 chunk 200 optimal weight: 0.9980 chunk 155 optimal weight: 1.9990 chunk 231 optimal weight: 10.0000 chunk 153 optimal weight: 0.7980 chunk 273 optimal weight: 0.0270 chunk 171 optimal weight: 0.9990 chunk 166 optimal weight: 2.9990 chunk 126 optimal weight: 2.9990 overall best weight: 0.5840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 722 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.2287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.131 Angle : 0.460 8.818 32924 Z= 0.244 Chirality : 0.035 0.133 3718 Planarity : 0.003 0.042 4130 Dihedral : 13.117 115.994 3808 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 0.00 % Allowed : 0.83 % Favored : 99.17 % 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: 2.08 (0.17), residues: 2798 helix: 2.59 (0.13), residues: 1720 sheet: 0.15 (0.33), residues: 282 loop : -0.94 (0.22), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 128 HIS 0.005 0.001 HIS I 143 PHE 0.021 0.001 PHE C 242 TYR 0.008 0.001 TYR C 891 ARG 0.002 0.000 ARG C 750 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 83 time to evaluate : 2.870 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 83 average time/residue: 0.3891 time to fit residues: 52.9067 Evaluate side-chains 63 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 63 time to evaluate : 2.641 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.6079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 169 optimal weight: 0.3980 chunk 109 optimal weight: 6.9990 chunk 163 optimal weight: 0.9990 chunk 82 optimal weight: 0.8980 chunk 53 optimal weight: 5.9990 chunk 174 optimal weight: 3.9990 chunk 186 optimal weight: 5.9990 chunk 135 optimal weight: 0.8980 chunk 25 optimal weight: 0.0970 chunk 215 optimal weight: 0.2980 chunk 249 optimal weight: 2.9990 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 858 GLN ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 168 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8020 moved from start: 0.2372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.126 Angle : 0.457 9.054 32924 Z= 0.243 Chirality : 0.035 0.133 3718 Planarity : 0.003 0.042 4130 Dihedral : 13.092 113.749 3808 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.36 % Favored : 96.64 % Rotamer: Outliers : 0.04 % Allowed : 0.38 % Favored : 99.58 % 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: 2.16 (0.17), residues: 2798 helix: 2.67 (0.13), residues: 1712 sheet: 0.20 (0.33), residues: 286 loop : -0.92 (0.22), residues: 800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 128 HIS 0.005 0.001 HIS I 143 PHE 0.020 0.001 PHE C 242 TYR 0.009 0.001 TYR C 891 ARG 0.004 0.000 ARG D 715 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 83 time to evaluate : 2.847 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 84 average time/residue: 0.3999 time to fit residues: 55.2162 Evaluate side-chains 60 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 60 time to evaluate : 2.700 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.6955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 262 optimal weight: 5.9990 chunk 239 optimal weight: 8.9990 chunk 255 optimal weight: 0.3980 chunk 153 optimal weight: 1.9990 chunk 111 optimal weight: 0.2980 chunk 200 optimal weight: 0.8980 chunk 78 optimal weight: 3.9990 chunk 230 optimal weight: 20.0000 chunk 241 optimal weight: 20.0000 chunk 254 optimal weight: 0.0020 chunk 167 optimal weight: 0.7980 overall best weight: 0.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8017 moved from start: 0.2485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.126 Angle : 0.458 9.217 32924 Z= 0.243 Chirality : 0.035 0.132 3718 Planarity : 0.003 0.043 4130 Dihedral : 13.064 111.485 3808 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % 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: 2.20 (0.17), residues: 2798 helix: 2.69 (0.13), residues: 1712 sheet: 0.23 (0.33), residues: 286 loop : -0.90 (0.22), residues: 800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 128 HIS 0.005 0.000 HIS I 143 PHE 0.020 0.001 PHE C 242 TYR 0.011 0.001 TYR A 12 ARG 0.003 0.000 ARG C 207 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 80 time to evaluate : 2.686 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 80 average time/residue: 0.4050 time to fit residues: 53.4695 Evaluate side-chains 62 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 62 time to evaluate : 2.824 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 4.1073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 269 optimal weight: 20.0000 chunk 164 optimal weight: 0.6980 chunk 127 optimal weight: 0.8980 chunk 187 optimal weight: 4.9990 chunk 282 optimal weight: 4.9990 chunk 260 optimal weight: 0.3980 chunk 225 optimal weight: 0.0370 chunk 23 optimal weight: 0.9980 chunk 174 optimal weight: 2.9990 chunk 138 optimal weight: 4.9990 chunk 178 optimal weight: 5.9990 overall best weight: 0.6058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.2552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.128 Angle : 0.459 9.214 32924 Z= 0.242 Chirality : 0.036 0.132 3718 Planarity : 0.003 0.043 4130 Dihedral : 13.042 110.386 3808 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 0.00 % Allowed : 0.13 % Favored : 99.87 % 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: 2.20 (0.17), residues: 2798 helix: 2.69 (0.13), residues: 1718 sheet: 0.25 (0.33), residues: 281 loop : -0.94 (0.22), residues: 799 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 128 HIS 0.006 0.001 HIS I 143 PHE 0.028 0.001 PHE B 336 TYR 0.009 0.001 TYR F 74 ARG 0.002 0.000 ARG C 750 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5596 Ramachandran restraints generated. 2798 Oldfield, 0 Emsley, 2798 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 80 time to evaluate : 2.535 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 80 average time/residue: 0.3857 time to fit residues: 51.4545 Evaluate side-chains 59 residues out of total 2405 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 59 time to evaluate : 3.106 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 4.3209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 284 random chunks: chunk 240 optimal weight: 0.3980 chunk 69 optimal weight: 0.0570 chunk 207 optimal weight: 3.9990 chunk 33 optimal weight: 0.0070 chunk 62 optimal weight: 1.9990 chunk 225 optimal weight: 0.6980 chunk 94 optimal weight: 4.9990 chunk 231 optimal weight: 1.9990 chunk 28 optimal weight: 0.9990 chunk 41 optimal weight: 0.9990 chunk 198 optimal weight: 8.9990 overall best weight: 0.4318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 878 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 722 GLN ** D 915 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.076238 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.050844 restraints weight = 187391.693| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.050729 restraints weight = 111510.655| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3186 r_free = 0.3186 target = 0.050738 restraints weight = 73050.048| |-----------------------------------------------------------------------------| r_work (final): 0.3020 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.2681 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 24198 Z= 0.122 Angle : 0.454 9.341 32924 Z= 0.240 Chirality : 0.035 0.136 3718 Planarity : 0.003 0.043 4130 Dihedral : 13.002 109.049 3808 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.36 % Favored : 96.64 % Rotamer: Outliers : 0.00 % Allowed : 0.13 % Favored : 99.87 % 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: 2.21 (0.17), residues: 2798 helix: 2.69 (0.13), residues: 1722 sheet: 0.26 (0.33), residues: 282 loop : -0.92 (0.22), residues: 794 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 128 HIS 0.005 0.000 HIS I 143 PHE 0.028 0.001 PHE B 336 TYR 0.015 0.001 TYR A 12 ARG 0.002 0.000 ARG B 314 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3810.84 seconds wall clock time: 70 minutes 56.68 seconds (4256.68 seconds total)