Starting phenix.real_space_refine on Mon Mar 11 12:01:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7um6_26598/03_2024/7um6_26598_updated.pdb" } resolution = 2.79 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= 0.002 sd= 0.027 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 54 5.16 5 C 5236 2.51 5 N 1374 2.21 5 O 1511 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 333": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 8175 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 1916 Classifications: {'peptide': 258} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'PTRANS': 10, 'TRANS': 247} Chain breaks: 2 Unresolved non-hydrogen bonds: 157 Unresolved non-hydrogen angles: 193 Unresolved non-hydrogen dihedrals: 132 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 4, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 115 Chain: "B" Number of atoms: 1673 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1673 Classifications: {'peptide': 214} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 4, 'TRANS': 209} Chain breaks: 1 Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 27 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "C" Number of atoms: 2477 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2477 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 125 Unresolved non-hydrogen angles: 153 Unresolved non-hydrogen dihedrals: 99 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 6, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 93 Chain: "D" Number of atoms: 372 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 372 Classifications: {'peptide': 54} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 4, 'TRANS': 49} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 48 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 20 Chain: "E" Number of atoms: 1712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1712 Classifications: {'peptide': 230} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 219} Chain breaks: 2 Unresolved non-hydrogen bonds: 58 Unresolved non-hydrogen angles: 71 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 7, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 37 Chain: "A" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 25 Unusual residues: {'H8G': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.09, per 1000 atoms: 0.62 Number of scatterers: 8175 At special positions: 0 Unit cell: (109.2, 115.57, 126.49, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 54 16.00 O 1511 8.00 N 1374 7.00 C 5236 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 114 " - pdb=" SG CYS A 192 " distance=2.03 Simple disulfide: pdb=" SG CYS E 147 " - pdb=" SG CYS E 217 " distance=2.04 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: 3.00 Conformation dependent library (CDL) restraints added in 1.8 seconds 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2048 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 30 helices and 12 sheets defined 32.3% alpha, 22.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.06 Creating SS restraints... Processing helix chain 'A' and resid 41 through 67 removed outlier: 3.823A pdb=" N THR A 45 " --> pdb=" O VAL A 41 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N PHE A 55 " --> pdb=" O VAL A 51 " (cutoff:3.500A) Processing helix chain 'A' and resid 69 through 71 No H-bonds generated for 'chain 'A' and resid 69 through 71' Processing helix chain 'A' and resid 74 through 91 removed outlier: 3.563A pdb=" N ASN A 77 " --> pdb=" O VAL A 74 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N LEU A 78 " --> pdb=" O PRO A 75 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL A 79 " --> pdb=" O HIS A 76 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL A 84 " --> pdb=" O SER A 81 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA A 91 " --> pdb=" O LEU A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 102 Processing helix chain 'A' and resid 115 through 144 removed outlier: 3.782A pdb=" N CYS A 120 " --> pdb=" O LEU A 116 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL A 122 " --> pdb=" O ILE A 118 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N CYS A 124 " --> pdb=" O CYS A 120 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N CYS A 125 " --> pdb=" O ASP A 121 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N SER A 128 " --> pdb=" O CYS A 124 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE A 143 " --> pdb=" O ARG A 139 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 178 removed outlier: 3.503A pdb=" N ALA A 163 " --> pdb=" O ASN A 159 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TRP A 166 " --> pdb=" O ILE A 162 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N SER A 169 " --> pdb=" O THR A 165 " (cutoff:3.500A) Proline residue: A 176 - end of helix Processing helix chain 'A' and resid 198 through 201 No H-bonds generated for 'chain 'A' and resid 198 through 201' Processing helix chain 'A' and resid 204 through 208 Processing helix chain 'A' and resid 210 through 229 Processing helix chain 'A' and resid 276 through 296 removed outlier: 3.772A pdb=" N VAL A 287 " --> pdb=" O ALA A 283 " (cutoff:3.500A) Processing helix chain 'A' and resid 299 through 310 removed outlier: 3.837A pdb=" N THR A 304 " --> pdb=" O PRO A 300 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU A 306 " --> pdb=" O PHE A 302 " (cutoff:3.500A) Proline residue: A 309 - end of helix Processing helix chain 'A' and resid 317 through 328 removed outlier: 3.791A pdb=" N GLY A 327 " --> pdb=" O PHE A 323 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR A 328 " --> pdb=" O LEU A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 334 through 340 removed outlier: 4.429A pdb=" N THR A 339 " --> pdb=" O PRO A 335 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 348 removed outlier: 4.227A pdb=" N ALA A 348 " --> pdb=" O ASN A 344 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 28 Processing helix chain 'B' and resid 90 through 92 No H-bonds generated for 'chain 'B' and resid 90 through 92' Processing helix chain 'B' and resid 94 through 97 Processing helix chain 'B' and resid 118 through 126 removed outlier: 3.559A pdb=" N SER B 124 " --> pdb=" O MET B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 129 through 131 No H-bonds generated for 'chain 'B' and resid 129 through 131' Processing helix chain 'B' and resid 143 through 151 removed outlier: 4.313A pdb=" N LYS B 151 " --> pdb=" O GLY B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 169 through 182 removed outlier: 4.219A pdb=" N LYS B 182 " --> pdb=" O GLN B 178 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 220 Processing helix chain 'C' and resid 6 through 24 Processing helix chain 'C' and resid 30 through 35 Processing helix chain 'C' and resid 129 through 131 No H-bonds generated for 'chain 'C' and resid 129 through 131' Processing helix chain 'D' and resid 9 through 22 removed outlier: 3.921A pdb=" N MET D 21 " --> pdb=" O GLU D 17 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 43 removed outlier: 3.664A pdb=" N CYS D 41 " --> pdb=" O LEU D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 47 No H-bonds generated for 'chain 'D' and resid 45 through 47' Processing helix chain 'E' and resid 29 through 31 No H-bonds generated for 'chain 'E' and resid 29 through 31' Processing helix chain 'E' and resid 88 through 90 No H-bonds generated for 'chain 'E' and resid 88 through 90' Processing sheet with id= A, first strand: chain 'B' and resid 190 through 194 removed outlier: 6.586A pdb=" N ILE B 136 " --> pdb=" O TYR B 191 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N HIS B 193 " --> pdb=" O ILE B 136 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N LEU B 138 " --> pdb=" O HIS B 193 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N ILE B 103 " --> pdb=" O ILE B 137 " (cutoff:3.500A) removed outlier: 7.548A pdb=" N PHE B 139 " --> pdb=" O ILE B 103 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N PHE B 105 " --> pdb=" O PHE B 139 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ASN B 141 " --> pdb=" O PHE B 105 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N VAL B 107 " --> pdb=" O ASN B 141 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA B 102 " --> pdb=" O LYS B 32 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'C' and resid 58 through 63 removed outlier: 6.898A pdb=" N ALA C 73 " --> pdb=" O TYR C 59 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N MET C 61 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N VAL C 71 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N TRP C 63 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N LEU C 69 " --> pdb=" O TRP C 63 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU C 70 " --> pdb=" O TRP C 82 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER C 74 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N HIS C 91 " --> pdb=" O ILE C 81 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP C 83 " --> pdb=" O LYS C 89 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N LYS C 89 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 100 through 105 removed outlier: 7.177A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N TYR C 105 " --> pdb=" O TYR C 111 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N TYR C 111 " --> pdb=" O TYR C 105 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG C 137 " --> pdb=" O ILE C 123 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ASN C 125 " --> pdb=" O VAL C 135 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N VAL C 135 " --> pdb=" O ASN C 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'C' and resid 146 through 151 removed outlier: 6.876A pdb=" N SER C 160 " --> pdb=" O SER C 147 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N CYS C 149 " --> pdb=" O VAL C 158 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N VAL C 158 " --> pdb=" O CYS C 149 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N PHE C 151 " --> pdb=" O GLN C 156 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N GLN C 156 " --> pdb=" O PHE C 151 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE C 157 " --> pdb=" O TRP C 169 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR C 178 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASP C 170 " --> pdb=" O GLN C 176 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N GLN C 176 " --> pdb=" O ASP C 170 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 187 through 192 removed outlier: 6.999A pdb=" N GLY C 202 " --> pdb=" O MET C 188 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N LEU C 190 " --> pdb=" O VAL C 200 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N VAL C 200 " --> pdb=" O LEU C 190 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N LEU C 192 " --> pdb=" O LEU C 198 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N LEU C 198 " --> pdb=" O LEU C 192 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLN C 220 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N ASP C 212 " --> pdb=" O CYS C 218 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N CYS C 218 " --> pdb=" O ASP C 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 229 through 234 removed outlier: 6.785A pdb=" N GLY C 244 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ILE C 232 " --> pdb=" O ALA C 242 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N ALA C 242 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N PHE C 234 " --> pdb=" O ALA C 240 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N ALA C 240 " --> pdb=" O PHE C 234 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N MET C 262 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N ASP C 254 " --> pdb=" O GLU C 260 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N GLU C 260 " --> pdb=" O ASP C 254 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 273 through 278 removed outlier: 6.630A pdb=" N GLY C 288 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N VAL C 276 " --> pdb=" O LEU C 286 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU C 286 " --> pdb=" O VAL C 276 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N PHE C 278 " --> pdb=" O LEU C 284 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N LEU C 284 " --> pdb=" O PHE C 278 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY C 306 " --> pdb=" O VAL C 296 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ASP C 298 " --> pdb=" O ARG C 304 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ARG C 304 " --> pdb=" O ASP C 298 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'C' and resid 46 through 51 removed outlier: 6.743A pdb=" N ILE C 338 " --> pdb=" O ARG C 48 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N THR C 50 " --> pdb=" O LEU C 336 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N LEU C 336 " --> pdb=" O THR C 50 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N CYS C 317 " --> pdb=" O GLY C 330 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'E' and resid 3 through 7 removed outlier: 3.599A pdb=" N SER E 71 " --> pdb=" O PHE E 80 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'E' and resid 10 through 12 removed outlier: 3.643A pdb=" N ALA E 49 " --> pdb=" O TRP E 36 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ARG E 38 " --> pdb=" O TRP E 47 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N TRP E 47 " --> pdb=" O ARG E 38 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'E' and resid 134 through 136 removed outlier: 6.559A pdb=" N LYS E 232 " --> pdb=" O VAL E 135 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLY E 213 " --> pdb=" O LEU E 233 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'E' and resid 143 through 148 340 hydrogen bonds defined for protein. 930 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.42 Time building geometry restraints manager: 3.23 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1379 1.32 - 1.45: 2292 1.45 - 1.57: 4610 1.57 - 1.70: 0 1.70 - 1.82: 74 Bond restraints: 8355 Sorted by residual: bond pdb=" CA SER A 329 " pdb=" CB SER A 329 " ideal model delta sigma weight residual 1.530 1.477 0.054 1.69e-02 3.50e+03 1.00e+01 bond pdb=" C PRO A 335 " pdb=" O PRO A 335 " ideal model delta sigma weight residual 1.235 1.197 0.038 1.30e-02 5.92e+03 8.42e+00 bond pdb=" N ASN A 342 " pdb=" CA ASN A 342 " ideal model delta sigma weight residual 1.455 1.490 -0.035 1.23e-02 6.61e+03 7.95e+00 bond pdb=" CAR H8G A 401 " pdb=" CAU H8G A 401 " ideal model delta sigma weight residual 1.418 1.362 0.056 2.00e-02 2.50e+03 7.79e+00 bond pdb=" N GLU B 17 " pdb=" CA GLU B 17 " ideal model delta sigma weight residual 1.459 1.492 -0.034 1.28e-02 6.10e+03 6.92e+00 ... (remaining 8350 not shown) Histogram of bond angle deviations from ideal: 99.99 - 106.94: 193 106.94 - 113.90: 4734 113.90 - 120.86: 3675 120.86 - 127.82: 2703 127.82 - 134.78: 82 Bond angle restraints: 11387 Sorted by residual: angle pdb=" N SER A 331 " pdb=" CA SER A 331 " pdb=" C SER A 331 " ideal model delta sigma weight residual 112.92 103.91 9.01 1.23e+00 6.61e-01 5.37e+01 angle pdb=" N ALA A 348 " pdb=" CA ALA A 348 " pdb=" C ALA A 348 " ideal model delta sigma weight residual 112.97 107.04 5.93 1.06e+00 8.90e-01 3.13e+01 angle pdb=" N ASN A 330 " pdb=" CA ASN A 330 " pdb=" C ASN A 330 " ideal model delta sigma weight residual 113.89 105.63 8.26 1.58e+00 4.01e-01 2.73e+01 angle pdb=" N PHE A 332 " pdb=" CA PHE A 332 " pdb=" C PHE A 332 " ideal model delta sigma weight residual 112.68 107.14 5.54 1.33e+00 5.65e-01 1.74e+01 angle pdb=" CA ILE A 337 " pdb=" C ILE A 337 " pdb=" O ILE A 337 " ideal model delta sigma weight residual 121.27 117.02 4.25 1.04e+00 9.25e-01 1.67e+01 ... (remaining 11382 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.83: 4560 16.83 - 33.66: 274 33.66 - 50.49: 48 50.49 - 67.32: 5 67.32 - 84.15: 2 Dihedral angle restraints: 4889 sinusoidal: 1719 harmonic: 3170 Sorted by residual: dihedral pdb=" CA ARG E 179 " pdb=" C ARG E 179 " pdb=" N MET E 180 " pdb=" CA MET E 180 " ideal model delta harmonic sigma weight residual 180.00 162.02 17.98 0 5.00e+00 4.00e-02 1.29e+01 dihedral pdb=" CA PHE E 32 " pdb=" C PHE E 32 " pdb=" N GLY E 33 " pdb=" CA GLY E 33 " ideal model delta harmonic sigma weight residual 180.00 164.81 15.19 0 5.00e+00 4.00e-02 9.23e+00 dihedral pdb=" CA CYS E 147 " pdb=" CB CYS E 147 " pdb=" SG CYS E 147 " pdb=" SG CYS E 217 " ideal model delta sinusoidal sigma weight residual 79.00 130.85 -51.85 1 2.00e+01 2.50e-03 9.17e+00 ... (remaining 4886 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 979 0.044 - 0.087: 261 0.087 - 0.131: 84 0.131 - 0.174: 6 0.174 - 0.218: 1 Chirality restraints: 1331 Sorted by residual: chirality pdb=" CA LEU A 336 " pdb=" N LEU A 336 " pdb=" C LEU A 336 " pdb=" CB LEU A 336 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.19e+00 chirality pdb=" CA TYR A 328 " pdb=" N TYR A 328 " pdb=" C TYR A 328 " pdb=" CB TYR A 328 " both_signs ideal model delta sigma weight residual False 2.51 2.66 -0.15 2.00e-01 2.50e+01 5.47e-01 chirality pdb=" CB ILE B 16 " pdb=" CA ILE B 16 " pdb=" CG1 ILE B 16 " pdb=" CG2 ILE B 16 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 5.08e-01 ... (remaining 1328 not shown) Planarity restraints: 1432 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CAJ H8G A 401 " -0.094 2.00e-02 2.50e+03 7.67e-02 1.03e+02 pdb=" CAK H8G A 401 " 0.078 2.00e-02 2.50e+03 pdb=" CAP H8G A 401 " 0.009 2.00e-02 2.50e+03 pdb=" CAV H8G A 401 " -0.029 2.00e-02 2.50e+03 pdb=" NAN H8G A 401 " 0.130 2.00e-02 2.50e+03 pdb=" NAY H8G A 401 " -0.002 2.00e-02 2.50e+03 pdb=" OAD H8G A 401 " -0.092 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CAE H8G A 401 " -0.060 2.00e-02 2.50e+03 3.94e-02 1.94e+01 pdb=" CAQ H8G A 401 " -0.019 2.00e-02 2.50e+03 pdb=" CAS H8G A 401 " 0.039 2.00e-02 2.50e+03 pdb=" CAV H8G A 401 " 0.048 2.00e-02 2.50e+03 pdb=" CAW H8G A 401 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER A 329 " -0.012 2.00e-02 2.50e+03 2.45e-02 6.00e+00 pdb=" C SER A 329 " 0.042 2.00e-02 2.50e+03 pdb=" O SER A 329 " -0.016 2.00e-02 2.50e+03 pdb=" N ASN A 330 " -0.015 2.00e-02 2.50e+03 ... (remaining 1429 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.87: 2961 2.87 - 3.38: 6872 3.38 - 3.88: 12400 3.88 - 4.39: 14065 4.39 - 4.90: 25281 Nonbonded interactions: 61579 Sorted by model distance: nonbonded pdb=" NH1 ARG E 190 " pdb=" OD2 ASP E 211 " model vdw 2.359 2.520 nonbonded pdb=" O ALA B 38 " pdb=" OG SER B 41 " model vdw 2.366 2.440 nonbonded pdb=" O ASP C 333 " pdb=" OG SER C 334 " model vdw 2.379 2.440 nonbonded pdb=" OH TYR B 191 " pdb=" OD2 ASP B 212 " model vdw 2.391 2.440 nonbonded pdb=" O THR D 52 " pdb=" OG1 THR D 52 " model vdw 2.399 2.440 ... (remaining 61574 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: 1.580 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 4.390 Check model and map are aligned: 0.130 Set scattering table: 0.080 Process input model: 26.740 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7794 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 8355 Z= 0.230 Angle : 0.584 9.010 11387 Z= 0.338 Chirality : 0.043 0.218 1331 Planarity : 0.004 0.077 1432 Dihedral : 11.087 84.149 2835 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 0.12 % Allowed : 0.60 % Favored : 99.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: -0.54 (0.25), residues: 1074 helix: -0.07 (0.27), residues: 332 sheet: 0.97 (0.32), residues: 268 loop : -1.34 (0.27), residues: 474 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 82 HIS 0.003 0.001 HIS C 142 PHE 0.020 0.001 PHE A 218 TYR 0.017 0.001 TYR A 338 ARG 0.002 0.000 ARG C 256 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 210 time to evaluate : 0.974 Fit side-chains REVERT: B 201 ASN cc_start: 0.7201 (p0) cc_final: 0.6994 (p0) REVERT: E 218 MET cc_start: 0.8250 (ttp) cc_final: 0.8014 (ttp) outliers start: 1 outliers final: 2 residues processed: 211 average time/residue: 0.8940 time to fit residues: 203.3123 Evaluate side-chains 192 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 190 time to evaluate : 0.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 339 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 1.9990 chunk 81 optimal weight: 1.9990 chunk 45 optimal weight: 0.6980 chunk 27 optimal weight: 0.5980 chunk 54 optimal weight: 2.9990 chunk 43 optimal weight: 0.0470 chunk 83 optimal weight: 3.9990 chunk 32 optimal weight: 0.0010 chunk 50 optimal weight: 3.9990 chunk 62 optimal weight: 2.9990 chunk 97 optimal weight: 6.9990 overall best weight: 0.6686 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 202 ASN C 75 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7769 moved from start: 0.1423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8355 Z= 0.194 Angle : 0.540 7.083 11387 Z= 0.285 Chirality : 0.042 0.161 1331 Planarity : 0.003 0.030 1432 Dihedral : 4.651 39.148 1192 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 2.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 1.57 % Allowed : 9.06 % Favored : 89.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.24 (0.26), residues: 1074 helix: 1.60 (0.30), residues: 330 sheet: 0.91 (0.31), residues: 281 loop : -1.45 (0.27), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 117 HIS 0.003 0.001 HIS C 91 PHE 0.017 0.001 PHE A 55 TYR 0.011 0.001 TYR E 178 ARG 0.002 0.000 ARG C 251 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 189 time to evaluate : 0.894 Fit side-chains REVERT: B 182 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.7864 (mmtt) outliers start: 13 outliers final: 9 residues processed: 194 average time/residue: 0.9430 time to fit residues: 196.6196 Evaluate side-chains 193 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 183 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 54 optimal weight: 2.9990 chunk 30 optimal weight: 0.7980 chunk 80 optimal weight: 2.9990 chunk 66 optimal weight: 0.6980 chunk 26 optimal weight: 0.8980 chunk 97 optimal weight: 0.8980 chunk 105 optimal weight: 1.9990 chunk 86 optimal weight: 2.9990 chunk 96 optimal weight: 4.9990 chunk 33 optimal weight: 0.9990 chunk 78 optimal weight: 2.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 ASN C 88 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.1630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8355 Z= 0.227 Angle : 0.550 8.106 11387 Z= 0.286 Chirality : 0.042 0.144 1331 Planarity : 0.003 0.031 1432 Dihedral : 4.652 35.798 1190 Min Nonbonded Distance : 2.262 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 2.78 % Allowed : 12.68 % Favored : 84.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.42 (0.26), residues: 1074 helix: 2.03 (0.30), residues: 329 sheet: 1.01 (0.31), residues: 274 loop : -1.53 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 117 HIS 0.003 0.001 HIS E 35 PHE 0.024 0.001 PHE A 55 TYR 0.012 0.001 TYR E 178 ARG 0.002 0.000 ARG C 251 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 191 time to evaluate : 0.938 Fit side-chains outliers start: 23 outliers final: 18 residues processed: 198 average time/residue: 0.9577 time to fit residues: 203.5935 Evaluate side-chains 202 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 184 time to evaluate : 0.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 268 ASN Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 96 optimal weight: 0.0030 chunk 73 optimal weight: 1.9990 chunk 50 optimal weight: 5.9990 chunk 10 optimal weight: 0.2980 chunk 46 optimal weight: 0.4980 chunk 65 optimal weight: 2.9990 chunk 97 optimal weight: 0.7980 chunk 103 optimal weight: 1.9990 chunk 51 optimal weight: 2.9990 chunk 92 optimal weight: 3.9990 chunk 27 optimal weight: 3.9990 overall best weight: 0.7192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7777 moved from start: 0.1763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8355 Z= 0.198 Angle : 0.526 7.936 11387 Z= 0.274 Chirality : 0.042 0.141 1331 Planarity : 0.003 0.031 1432 Dihedral : 4.538 33.516 1190 Min Nonbonded Distance : 2.267 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 3.02 % Allowed : 14.25 % Favored : 82.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.49 (0.26), residues: 1074 helix: 2.15 (0.30), residues: 329 sheet: 0.94 (0.30), residues: 280 loop : -1.50 (0.27), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 82 HIS 0.003 0.001 HIS E 35 PHE 0.023 0.001 PHE A 55 TYR 0.011 0.001 TYR E 178 ARG 0.002 0.000 ARG C 251 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 182 time to evaluate : 1.017 Fit side-chains REVERT: A 168 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8308 (tt) REVERT: B 182 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8083 (mmtt) outliers start: 25 outliers final: 17 residues processed: 191 average time/residue: 0.9080 time to fit residues: 186.9524 Evaluate side-chains 197 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 178 time to evaluate : 0.871 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 38 MET Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 86 optimal weight: 2.9990 chunk 58 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 77 optimal weight: 0.8980 chunk 42 optimal weight: 0.8980 chunk 88 optimal weight: 0.4980 chunk 71 optimal weight: 1.9990 chunk 0 optimal weight: 4.9990 chunk 52 optimal weight: 0.7980 chunk 92 optimal weight: 0.8980 chunk 26 optimal weight: 0.8980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7782 moved from start: 0.1816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8355 Z= 0.214 Angle : 0.540 8.681 11387 Z= 0.281 Chirality : 0.042 0.140 1331 Planarity : 0.003 0.032 1432 Dihedral : 4.554 30.125 1190 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 3.86 % Allowed : 13.65 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.49 (0.26), residues: 1074 helix: 2.23 (0.30), residues: 329 sheet: 0.97 (0.31), residues: 274 loop : -1.56 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 82 HIS 0.003 0.001 HIS E 35 PHE 0.023 0.001 PHE A 55 TYR 0.011 0.001 TYR E 178 ARG 0.001 0.000 ARG C 251 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 221 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 189 time to evaluate : 0.916 Fit side-chains REVERT: A 168 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8302 (tt) REVERT: B 182 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8121 (mmtt) REVERT: E 118 THR cc_start: 0.8303 (OUTLIER) cc_final: 0.7966 (m) outliers start: 32 outliers final: 23 residues processed: 199 average time/residue: 1.0018 time to fit residues: 213.8429 Evaluate side-chains 214 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 188 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 18 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 228 ASP Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 268 ASN Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 38 MET Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 34 optimal weight: 1.9990 chunk 93 optimal weight: 2.9990 chunk 20 optimal weight: 0.9990 chunk 60 optimal weight: 1.9990 chunk 25 optimal weight: 0.9990 chunk 103 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 47 optimal weight: 0.9980 chunk 8 optimal weight: 0.9980 chunk 54 optimal weight: 2.9990 chunk 99 optimal weight: 0.9980 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 75 GLN E 77 ASN E 174 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7794 moved from start: 0.1835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 8355 Z= 0.255 Angle : 0.567 9.207 11387 Z= 0.295 Chirality : 0.043 0.140 1331 Planarity : 0.004 0.035 1432 Dihedral : 4.658 28.332 1190 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 3.99 % Allowed : 13.65 % Favored : 82.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.44 (0.26), residues: 1074 helix: 2.17 (0.30), residues: 329 sheet: 0.95 (0.31), residues: 274 loop : -1.58 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP C 82 HIS 0.003 0.001 HIS E 35 PHE 0.023 0.002 PHE A 55 TYR 0.012 0.002 TYR E 95 ARG 0.002 0.000 ARG C 251 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 191 time to evaluate : 0.911 Fit side-chains REVERT: A 168 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8313 (tt) REVERT: B 182 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8171 (mmtt) REVERT: E 118 THR cc_start: 0.8309 (OUTLIER) cc_final: 0.7979 (m) REVERT: E 190 ARG cc_start: 0.7866 (OUTLIER) cc_final: 0.7467 (ptt90) outliers start: 33 outliers final: 24 residues processed: 200 average time/residue: 0.9529 time to fit residues: 204.6725 Evaluate side-chains 216 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 188 time to evaluate : 0.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 18 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 268 ASN Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 38 MET Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Chi-restraints excluded: chain E residue 190 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 11 optimal weight: 0.9990 chunk 58 optimal weight: 1.9990 chunk 75 optimal weight: 0.0370 chunk 87 optimal weight: 2.9990 chunk 57 optimal weight: 0.9980 chunk 103 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 62 optimal weight: 0.4980 chunk 47 optimal weight: 0.7980 chunk 63 optimal weight: 0.9980 chunk 41 optimal weight: 1.9990 overall best weight: 0.6658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7775 moved from start: 0.1917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8355 Z= 0.188 Angle : 0.524 8.044 11387 Z= 0.273 Chirality : 0.042 0.149 1331 Planarity : 0.003 0.041 1432 Dihedral : 4.491 27.628 1190 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 3.50 % Allowed : 14.61 % Favored : 81.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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 (0.26), residues: 1074 helix: 2.35 (0.30), residues: 329 sheet: 0.91 (0.30), residues: 280 loop : -1.51 (0.27), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 82 HIS 0.004 0.001 HIS E 35 PHE 0.027 0.001 PHE A 218 TYR 0.011 0.001 TYR E 178 ARG 0.001 0.000 ARG C 22 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 185 time to evaluate : 0.924 Fit side-chains REVERT: A 168 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8299 (tt) REVERT: B 182 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8075 (mmtt) REVERT: E 118 THR cc_start: 0.8312 (OUTLIER) cc_final: 0.7982 (m) outliers start: 29 outliers final: 20 residues processed: 194 average time/residue: 0.9036 time to fit residues: 189.2969 Evaluate side-chains 207 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 184 time to evaluate : 0.870 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 18 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 61 optimal weight: 0.9980 chunk 31 optimal weight: 0.6980 chunk 20 optimal weight: 0.0470 chunk 19 optimal weight: 1.9990 chunk 65 optimal weight: 0.8980 chunk 70 optimal weight: 1.9990 chunk 50 optimal weight: 3.9990 chunk 9 optimal weight: 0.5980 chunk 81 optimal weight: 0.4980 chunk 93 optimal weight: 2.9990 chunk 98 optimal weight: 1.9990 overall best weight: 0.5478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.1995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8355 Z= 0.170 Angle : 0.515 8.065 11387 Z= 0.267 Chirality : 0.042 0.142 1331 Planarity : 0.003 0.042 1432 Dihedral : 4.377 28.228 1190 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 3.14 % Allowed : 15.58 % Favored : 81.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.63 (0.26), residues: 1074 helix: 2.46 (0.30), residues: 328 sheet: 0.91 (0.30), residues: 280 loop : -1.48 (0.27), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 82 HIS 0.004 0.001 HIS E 35 PHE 0.028 0.001 PHE A 218 TYR 0.011 0.001 TYR E 95 ARG 0.001 0.000 ARG E 38 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 186 time to evaluate : 0.970 Fit side-chains REVERT: A 168 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8293 (tt) REVERT: B 182 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8075 (mmtt) REVERT: E 118 THR cc_start: 0.8313 (OUTLIER) cc_final: 0.7982 (m) REVERT: E 190 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7474 (ptt180) outliers start: 26 outliers final: 20 residues processed: 195 average time/residue: 0.8944 time to fit residues: 188.2599 Evaluate side-chains 209 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 185 time to evaluate : 0.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 18 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Chi-restraints excluded: chain E residue 190 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 90 optimal weight: 0.0770 chunk 96 optimal weight: 1.9990 chunk 98 optimal weight: 2.9990 chunk 57 optimal weight: 3.9990 chunk 41 optimal weight: 0.7980 chunk 75 optimal weight: 0.3980 chunk 29 optimal weight: 3.9990 chunk 86 optimal weight: 2.9990 chunk 95 optimal weight: 5.9990 chunk 63 optimal weight: 0.0670 chunk 101 optimal weight: 0.6980 overall best weight: 0.4076 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7750 moved from start: 0.2090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8355 Z= 0.147 Angle : 0.496 8.400 11387 Z= 0.257 Chirality : 0.041 0.141 1331 Planarity : 0.003 0.042 1432 Dihedral : 4.258 28.575 1190 Min Nonbonded Distance : 2.262 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 3.02 % Allowed : 15.94 % Favored : 81.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.72 (0.26), residues: 1074 helix: 2.69 (0.30), residues: 321 sheet: 0.93 (0.30), residues: 280 loop : -1.48 (0.27), residues: 473 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 82 HIS 0.004 0.001 HIS E 35 PHE 0.028 0.001 PHE A 218 TYR 0.010 0.001 TYR E 178 ARG 0.002 0.000 ARG E 98 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 183 time to evaluate : 0.968 Fit side-chains REVERT: A 168 LEU cc_start: 0.8573 (OUTLIER) cc_final: 0.8351 (tt) REVERT: A 205 THR cc_start: 0.7966 (m) cc_final: 0.7761 (m) REVERT: B 17 GLU cc_start: 0.6757 (mt-10) cc_final: 0.6429 (mt-10) REVERT: B 182 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8064 (mmtt) REVERT: C 22 ARG cc_start: 0.7959 (OUTLIER) cc_final: 0.7702 (mtm180) REVERT: E 118 THR cc_start: 0.8300 (OUTLIER) cc_final: 0.7984 (m) REVERT: E 190 ARG cc_start: 0.7805 (OUTLIER) cc_final: 0.7374 (ptt180) outliers start: 25 outliers final: 20 residues processed: 194 average time/residue: 0.8770 time to fit residues: 183.6104 Evaluate side-chains 209 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 184 time to evaluate : 0.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 6 ASP Chi-restraints excluded: chain B residue 18 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 22 ARG Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Chi-restraints excluded: chain E residue 190 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 62 optimal weight: 3.9990 chunk 48 optimal weight: 0.6980 chunk 70 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 98 optimal weight: 0.9980 chunk 84 optimal weight: 4.9990 chunk 8 optimal weight: 0.8980 chunk 65 optimal weight: 0.4980 chunk 52 optimal weight: 1.9990 chunk 67 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 110 ASN E 77 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7780 moved from start: 0.1988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8355 Z= 0.222 Angle : 0.552 8.862 11387 Z= 0.287 Chirality : 0.043 0.171 1331 Planarity : 0.003 0.042 1432 Dihedral : 4.478 27.393 1190 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 2.90 % Allowed : 16.79 % Favored : 80.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.58 (0.26), residues: 1074 helix: 2.46 (0.30), residues: 323 sheet: 0.91 (0.30), residues: 280 loop : -1.54 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 82 HIS 0.003 0.001 HIS E 35 PHE 0.029 0.002 PHE A 218 TYR 0.015 0.001 TYR E 95 ARG 0.003 0.000 ARG E 98 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2148 Ramachandran restraints generated. 1074 Oldfield, 0 Emsley, 1074 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 190 time to evaluate : 1.077 Fit side-chains REVERT: A 168 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8300 (tt) REVERT: A 205 THR cc_start: 0.7999 (m) cc_final: 0.7757 (m) REVERT: B 182 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8129 (mmtt) REVERT: C 22 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7725 (mtm180) REVERT: E 118 THR cc_start: 0.8308 (OUTLIER) cc_final: 0.7990 (m) REVERT: E 190 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7532 (ptt90) outliers start: 24 outliers final: 20 residues processed: 200 average time/residue: 0.9421 time to fit residues: 202.4214 Evaluate side-chains 214 residues out of total 933 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 189 time to evaluate : 0.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 339 THR Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 149 LYS Chi-restraints excluded: chain B residue 182 LYS Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain C residue 22 ARG Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 234 PHE Chi-restraints excluded: chain C residue 243 THR Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 323 ASP Chi-restraints excluded: chain D residue 42 GLU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 96 CYS Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 177 ILE Chi-restraints excluded: chain E residue 190 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 107 random chunks: chunk 26 optimal weight: 0.9980 chunk 78 optimal weight: 1.9990 chunk 12 optimal weight: 0.9980 chunk 23 optimal weight: 0.6980 chunk 85 optimal weight: 2.9990 chunk 35 optimal weight: 0.9980 chunk 87 optimal weight: 0.8980 chunk 10 optimal weight: 0.9990 chunk 15 optimal weight: 2.9990 chunk 74 optimal weight: 0.4980 chunk 4 optimal weight: 1.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.107816 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3181 r_free = 0.3181 target = 0.093061 restraints weight = 12025.324| |-----------------------------------------------------------------------------| r_work (start): 0.3176 rms_B_bonded: 1.79 r_work: 0.3072 rms_B_bonded: 2.19 restraints_weight: 0.5000 r_work: 0.2936 rms_B_bonded: 3.84 restraints_weight: 0.2500 r_work (final): 0.2936 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8034 moved from start: 0.1985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8355 Z= 0.222 Angle : 0.554 9.011 11387 Z= 0.287 Chirality : 0.043 0.260 1331 Planarity : 0.003 0.042 1432 Dihedral : 4.505 26.801 1190 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 2.90 % Allowed : 16.91 % Favored : 80.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.54 (0.26), residues: 1074 helix: 2.37 (0.30), residues: 324 sheet: 0.89 (0.30), residues: 280 loop : -1.53 (0.27), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 82 HIS 0.003 0.001 HIS E 35 PHE 0.029 0.002 PHE A 218 TYR 0.013 0.001 TYR E 95 ARG 0.003 0.000 ARG E 98 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3890.18 seconds wall clock time: 69 minutes 27.01 seconds (4167.01 seconds total)