Starting phenix.real_space_refine on Fri Sep 27 07:46:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.48 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nf8_9362/09_2024/6nf8_9362.cif" } resolution = 3.48 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= 0.067 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: 5 Type Number sf(0) Gaussians P 952 5.49 5 S 212 5.16 5 C 37974 2.51 5 N 11974 2.21 5 O 14664 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 32 residue(s): 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 65776 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 20256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 952, 20256 Classifications: {'RNA': 952} Modifications used: {'rna2p_pur': 91, 'rna2p_pyr': 67, 'rna3p_pur': 431, 'rna3p_pyr': 363} Link IDs: {'rna2p': 158, 'rna3p': 793} Chain: "C" Number of atoms: 998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 998 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 6, 'TRANS': 116} Chain: "E" Number of atoms: 2464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 309, 2464 Classifications: {'peptide': 309} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 13, 'TRANS': 295} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "L" Number of atoms: 853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 853 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 11, 'TRANS': 97} Chain: "P" Number of atoms: 916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 916 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 857 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 5, 'TRANS': 103} Chain: "a" Number of atoms: 2356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 289, 2356 Classifications: {'peptide': 289} Link IDs: {'PTRANS': 13, 'TRANS': 275} Chain: "c" Number of atoms: 1374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1374 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 11, 'TRANS': 156} Chain: "d" Number of atoms: 1463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1463 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 7, 'TRANS': 168} Chain: "e" Number of atoms: 2950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2950 Classifications: {'peptide': 358} Link IDs: {'PTRANS': 10, 'TRANS': 347} Chain breaks: 1 Chain: "j" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1792 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 19, 'TRANS': 193} Chain: "p" Number of atoms: 1531 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1531 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 20, 'TRANS': 166} Chain: "G" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1721 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 194} Chain: "I" Number of atoms: 2541 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2541 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 12, 'TRANS': 298} Chain breaks: 1 Chain: "J" Number of atoms: 1049 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1049 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 6, 'TRANS': 121} Chain: "N" Number of atoms: 861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 861 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain: "g" Number of atoms: 2855 Number of conformers: 1 Conformer: "" Number of residues, atoms: 351, 2855 Classifications: {'peptide': 351} Link IDs: {'PTRANS': 17, 'TRANS': 333} Chain: "h" Number of atoms: 871 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 871 Classifications: {'peptide': 103} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 98} Chain: "i" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 818 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "k" Number of atoms: 2227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2227 Classifications: {'peptide': 275} Link IDs: {'PTRANS': 17, 'TRANS': 257} Chain: "m" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 945 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 9, 'TRANS': 108} Chain: "o" Number of atoms: 695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 695 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 8, 'TRANS': 79} Chain: "o" Number of atoms: 2578 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2578 Classifications: {'peptide': 373} Incomplete info: {'backbone_only': 2, 'truncation_to_alanine': 145} Link IDs: {'PTRANS': 10, 'TRANS': 362} Chain breaks: 13 Unresolved non-hydrogen bonds: 296 Unresolved non-hydrogen angles: 445 Unresolved non-hydrogen dihedrals: 147 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'UNK:plan-1': 147} Unresolved non-hydrogen planarities: 147 Chain: "B" Number of atoms: 1726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1726 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 11, 'TRANS': 205} Chain: "F" Number of atoms: 991 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 991 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 8, 'TRANS': 115} Chain: "K" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1001 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 9, 'TRANS': 126} Chain: "O" Number of atoms: 1421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1421 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 9, 'TRANS': 163} Chain: "R" Number of atoms: 788 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 788 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 8, 'TRANS': 88} Chain: "U" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 737 Classifications: {'peptide': 86} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 82} Chain: "b" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1108 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 8, 'TRANS': 126} Chain: "f" Number of atoms: 775 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 775 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 3, 'TRANS': 94} Chain: "n" Number of atoms: 642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 642 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain: "z" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1616 Classifications: {'peptide': 207} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PCIS': 2, 'PTRANS': 3, 'TRANS': 201} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 69 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 25 Time building chain proxies: 27.08, per 1000 atoms: 0.41 Number of scatterers: 65776 At special positions: 0 Unit cell: (207.58, 193.67, 264.29, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 212 16.00 P 952 15.00 O 14664 8.00 N 11974 7.00 C 37974 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS m 45 " - pdb=" SG CYS m 76 " distance=2.03 Simple disulfide: pdb=" SG CYS m 55 " - pdb=" SG CYS m 66 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 11.64 Conformation dependent library (CDL) restraints added in 4.7 seconds 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10730 Finding SS restraints... Secondary structure from input PDB file: 222 helices and 36 sheets defined 49.0% alpha, 8.3% beta 200 base pairs and 399 stacking pairs defined. Time for finding SS restraints: 17.93 Creating SS restraints... Processing helix chain 'C' and resid 58 through 62 removed outlier: 3.601A pdb=" N ILE C 62 " --> pdb=" O PRO C 59 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 100 removed outlier: 3.673A pdb=" N ASP C 89 " --> pdb=" O ARG C 85 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY C 98 " --> pdb=" O LYS C 94 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE C 100 " --> pdb=" O MET C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 143 Processing helix chain 'C' and resid 144 through 146 No H-bonds generated for 'chain 'C' and resid 144 through 146' Processing helix chain 'E' and resid 164 through 185 Processing helix chain 'E' and resid 263 through 276 removed outlier: 3.741A pdb=" N VAL E 276 " --> pdb=" O LYS E 272 " (cutoff:3.500A) Processing helix chain 'E' and resid 317 through 328 Processing helix chain 'E' and resid 341 through 355 removed outlier: 3.689A pdb=" N ARG E 355 " --> pdb=" O GLN E 351 " (cutoff:3.500A) Processing helix chain 'E' and resid 358 through 367 Processing helix chain 'E' and resid 408 through 414 removed outlier: 3.502A pdb=" N VAL E 414 " --> pdb=" O ASP E 410 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 40 removed outlier: 3.616A pdb=" N LEU L 36 " --> pdb=" O THR L 32 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N HIS L 37 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG L 38 " --> pdb=" O ASN L 34 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG L 39 " --> pdb=" O GLN L 35 " (cutoff:3.500A) Processing helix chain 'P' and resid 69 through 78 Processing helix chain 'P' and resid 84 through 95 Processing helix chain 'P' and resid 100 through 125 removed outlier: 3.535A pdb=" N ILE P 104 " --> pdb=" O HIS P 100 " (cutoff:3.500A) Processing helix chain 'a' and resid 71 through 83 removed outlier: 3.827A pdb=" N ILE a 77 " --> pdb=" O GLU a 73 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS a 80 " --> pdb=" O SER a 76 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLY a 83 " --> pdb=" O ILE a 79 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 90 Processing helix chain 'a' and resid 106 through 125 removed outlier: 3.573A pdb=" N VAL a 123 " --> pdb=" O GLU a 119 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 144 through 149 removed outlier: 3.783A pdb=" N GLU a 148 " --> pdb=" O ASP a 144 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY a 149 " --> pdb=" O LYS a 145 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 144 through 149' Processing helix chain 'a' and resid 185 through 196 removed outlier: 3.565A pdb=" N ARG a 190 " --> pdb=" O GLU a 186 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N TYR a 195 " --> pdb=" O MET a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 210 through 220 removed outlier: 3.717A pdb=" N GLN a 215 " --> pdb=" O GLU a 211 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N THR a 216 " --> pdb=" O GLU a 212 " (cutoff:3.500A) Processing helix chain 'a' and resid 222 through 234 removed outlier: 3.600A pdb=" N VAL a 226 " --> pdb=" O ARG a 222 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU a 227 " --> pdb=" O HIS a 223 " (cutoff:3.500A) Processing helix chain 'a' and resid 238 through 256 removed outlier: 3.759A pdb=" N ILE a 242 " --> pdb=" O SER a 238 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS a 254 " --> pdb=" O GLU a 250 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N TYR a 255 " --> pdb=" O ASP a 251 " (cutoff:3.500A) Processing helix chain 'a' and resid 265 through 277 removed outlier: 4.343A pdb=" N GLY a 269 " --> pdb=" O ARG a 265 " (cutoff:3.500A) Processing helix chain 'a' and resid 280 through 290 removed outlier: 3.611A pdb=" N ASP a 286 " --> pdb=" O GLY a 282 " (cutoff:3.500A) Processing helix chain 'a' and resid 292 through 307 removed outlier: 3.529A pdb=" N SER a 298 " --> pdb=" O ASP a 294 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU a 299 " --> pdb=" O ASP a 295 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL a 300 " --> pdb=" O ALA a 296 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 310 through 320 removed outlier: 4.442A pdb=" N ALA a 316 " --> pdb=" O SER a 312 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA a 320 " --> pdb=" O ALA a 316 " (cutoff:3.500A) Processing helix chain 'a' and resid 326 through 334 removed outlier: 3.675A pdb=" N PHE a 330 " --> pdb=" O LEU a 326 " (cutoff:3.500A) Processing helix chain 'a' and resid 337 through 353 removed outlier: 4.067A pdb=" N ILE a 341 " --> pdb=" O LYS a 337 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU a 342 " --> pdb=" O GLY a 338 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N LEU a 343 " --> pdb=" O ALA a 339 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU a 350 " --> pdb=" O GLN a 346 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ILE a 353 " --> pdb=" O GLN a 349 " (cutoff:3.500A) Processing helix chain 'c' and resid 7 through 11 Processing helix chain 'c' and resid 12 through 17 Processing helix chain 'c' and resid 41 through 51 Processing helix chain 'c' and resid 51 through 58 removed outlier: 3.569A pdb=" N LYS c 58 " --> pdb=" O GLN c 54 " (cutoff:3.500A) Processing helix chain 'c' and resid 94 through 106 Processing helix chain 'c' and resid 109 through 124 removed outlier: 3.928A pdb=" N SER c 124 " --> pdb=" O ARG c 120 " (cutoff:3.500A) Processing helix chain 'c' and resid 139 through 143 removed outlier: 3.522A pdb=" N GLU c 142 " --> pdb=" O CYS c 139 " (cutoff:3.500A) Processing helix chain 'c' and resid 160 through 168 removed outlier: 3.528A pdb=" N GLN c 164 " --> pdb=" O THR c 160 " (cutoff:3.500A) Processing helix chain 'd' and resid 35 through 39 removed outlier: 3.750A pdb=" N ILE d 39 " --> pdb=" O LYS d 36 " (cutoff:3.500A) Processing helix chain 'd' and resid 49 through 87 removed outlier: 3.953A pdb=" N PHE d 54 " --> pdb=" O PRO d 50 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N VAL d 55 " --> pdb=" O ALA d 51 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU d 56 " --> pdb=" O GLU d 52 " (cutoff:3.500A) Processing helix chain 'd' and resid 88 through 164 removed outlier: 3.552A pdb=" N GLU d 92 " --> pdb=" O GLY d 88 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLN d 126 " --> pdb=" O ALA d 122 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU d 137 " --> pdb=" O GLN d 133 " (cutoff:3.500A) Processing helix chain 'd' and resid 165 through 167 No H-bonds generated for 'chain 'd' and resid 165 through 167' Processing helix chain 'd' and resid 169 through 174 removed outlier: 3.864A pdb=" N LEU d 173 " --> pdb=" O ARG d 170 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLU d 174 " --> pdb=" O GLU d 171 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 182 Processing helix chain 'e' and resid 29 through 33 Processing helix chain 'e' and resid 35 through 41 Processing helix chain 'e' and resid 42 through 44 No H-bonds generated for 'chain 'e' and resid 42 through 44' Processing helix chain 'e' and resid 49 through 63 Processing helix chain 'e' and resid 68 through 77 removed outlier: 3.931A pdb=" N ILE e 72 " --> pdb=" O SER e 68 " (cutoff:3.500A) Processing helix chain 'e' and resid 81 through 96 Processing helix chain 'e' and resid 100 through 104 removed outlier: 3.722A pdb=" N LEU e 104 " --> pdb=" O CYS e 101 " (cutoff:3.500A) Processing helix chain 'e' and resid 105 through 119 removed outlier: 3.828A pdb=" N TYR e 119 " --> pdb=" O GLN e 115 " (cutoff:3.500A) Processing helix chain 'e' and resid 123 through 132 removed outlier: 3.644A pdb=" N LYS e 132 " --> pdb=" O THR e 128 " (cutoff:3.500A) Processing helix chain 'e' and resid 142 through 154 Processing helix chain 'e' and resid 157 through 169 Processing helix chain 'e' and resid 177 through 192 Processing helix chain 'e' and resid 197 through 210 removed outlier: 3.534A pdb=" N GLU e 201 " --> pdb=" O SER e 197 " (cutoff:3.500A) Processing helix chain 'e' and resid 217 through 238 removed outlier: 4.308A pdb=" N LEU e 221 " --> pdb=" O ASN e 217 " (cutoff:3.500A) Processing helix chain 'e' and resid 240 through 245 Processing helix chain 'e' and resid 255 through 265 Processing helix chain 'e' and resid 266 through 268 No H-bonds generated for 'chain 'e' and resid 266 through 268' Processing helix chain 'e' and resid 275 through 291 Processing helix chain 'e' and resid 327 through 345 removed outlier: 3.505A pdb=" N GLU e 333 " --> pdb=" O PRO e 329 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS e 341 " --> pdb=" O ALA e 337 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLN e 343 " --> pdb=" O HIS e 339 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA e 344 " --> pdb=" O SER e 340 " (cutoff:3.500A) Processing helix chain 'e' and resid 352 through 364 removed outlier: 3.538A pdb=" N LYS e 362 " --> pdb=" O THR e 358 " (cutoff:3.500A) Processing helix chain 'e' and resid 364 through 406 removed outlier: 3.907A pdb=" N CYS e 368 " --> pdb=" O GLN e 364 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU e 369 " --> pdb=" O LEU e 365 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA e 370 " --> pdb=" O PRO e 366 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLU e 371 " --> pdb=" O THR e 367 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA e 374 " --> pdb=" O ALA e 370 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU e 392 " --> pdb=" O VAL e 388 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ARG e 393 " --> pdb=" O ASN e 389 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU e 394 " --> pdb=" O LEU e 390 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG e 398 " --> pdb=" O GLU e 394 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA e 401 " --> pdb=" O MET e 397 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS e 404 " --> pdb=" O LYS e 400 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 27 removed outlier: 3.953A pdb=" N GLU j 13 " --> pdb=" O ARG j 9 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU j 14 " --> pdb=" O LEU j 10 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG j 16 " --> pdb=" O ALA j 12 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG j 17 " --> pdb=" O GLU j 13 " (cutoff:3.500A) Processing helix chain 'j' and resid 29 through 34 Processing helix chain 'j' and resid 51 through 55 removed outlier: 3.771A pdb=" N TRP j 55 " --> pdb=" O LEU j 52 " (cutoff:3.500A) Processing helix chain 'j' and resid 63 through 69 removed outlier: 3.665A pdb=" N LEU j 67 " --> pdb=" O ARG j 63 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 87 Processing helix chain 'j' and resid 147 through 153 removed outlier: 4.051A pdb=" N THR j 151 " --> pdb=" O GLU j 147 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N PHE j 153 " --> pdb=" O ALA j 149 " (cutoff:3.500A) Processing helix chain 'j' and resid 167 through 182 Processing helix chain 'p' and resid 54 through 58 removed outlier: 3.899A pdb=" N TYR p 58 " --> pdb=" O PRO p 55 " (cutoff:3.500A) Processing helix chain 'p' and resid 61 through 68 removed outlier: 3.619A pdb=" N HIS p 65 " --> pdb=" O SER p 61 " (cutoff:3.500A) Processing helix chain 'p' and resid 119 through 125 removed outlier: 3.965A pdb=" N LEU p 123 " --> pdb=" O ASN p 119 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN p 125 " --> pdb=" O LYS p 121 " (cutoff:3.500A) Processing helix chain 'p' and resid 136 through 141 Processing helix chain 'p' and resid 143 through 161 removed outlier: 3.562A pdb=" N ASP p 159 " --> pdb=" O GLN p 155 " (cutoff:3.500A) Processing helix chain 'p' and resid 190 through 195 removed outlier: 3.694A pdb=" N VAL p 194 " --> pdb=" O ALA p 190 " (cutoff:3.500A) Processing helix chain 'p' and resid 200 through 204 removed outlier: 3.675A pdb=" N TYR p 203 " --> pdb=" O TYR p 200 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER p 204 " --> pdb=" O PRO p 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 200 through 204' Processing helix chain 'p' and resid 209 through 220 removed outlier: 3.752A pdb=" N LEU p 213 " --> pdb=" O PRO p 209 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 69 Processing helix chain 'G' and resid 88 through 99 Processing helix chain 'G' and resid 103 through 128 Processing helix chain 'G' and resid 130 through 137 removed outlier: 3.508A pdb=" N GLN G 134 " --> pdb=" O SER G 130 " (cutoff:3.500A) Processing helix chain 'G' and resid 140 through 152 removed outlier: 3.510A pdb=" N ILE G 144 " --> pdb=" O ASN G 140 " (cutoff:3.500A) Processing helix chain 'G' and resid 175 through 194 Processing helix chain 'G' and resid 200 through 214 removed outlier: 3.540A pdb=" N LYS G 204 " --> pdb=" O LEU G 200 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N CYS G 214 " --> pdb=" O LEU G 210 " (cutoff:3.500A) Processing helix chain 'G' and resid 217 through 233 removed outlier: 3.520A pdb=" N LYS G 221 " --> pdb=" O GLY G 217 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASN G 233 " --> pdb=" O MET G 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 71 through 93 Processing helix chain 'I' and resid 100 through 112 Processing helix chain 'I' and resid 127 through 132 Processing helix chain 'I' and resid 150 through 154 removed outlier: 3.648A pdb=" N THR I 153 " --> pdb=" O LEU I 150 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY I 154 " --> pdb=" O PHE I 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 150 through 154' Processing helix chain 'I' and resid 155 through 178 Processing helix chain 'I' and resid 201 through 209 Processing helix chain 'I' and resid 214 through 230 removed outlier: 3.515A pdb=" N PHE I 221 " --> pdb=" O ASP I 217 " (cutoff:3.500A) Processing helix chain 'I' and resid 235 through 243 Processing helix chain 'I' and resid 300 through 304 Processing helix chain 'I' and resid 306 through 321 removed outlier: 3.837A pdb=" N LEU I 313 " --> pdb=" O ASP I 309 " (cutoff:3.500A) Proline residue: I 316 - end of helix Processing helix chain 'I' and resid 337 through 353 removed outlier: 3.522A pdb=" N ALA I 341 " --> pdb=" O ARG I 337 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA I 351 " --> pdb=" O ALA I 347 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N CYS I 353 " --> pdb=" O SER I 349 " (cutoff:3.500A) Processing helix chain 'I' and resid 357 through 366 removed outlier: 3.726A pdb=" N GLU I 362 " --> pdb=" O GLU I 358 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N TRP I 363 " --> pdb=" O ASP I 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG I 365 " --> pdb=" O VAL I 361 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN I 366 " --> pdb=" O GLU I 362 " (cutoff:3.500A) Processing helix chain 'J' and resid 84 through 103 removed outlier: 4.484A pdb=" N LEU J 88 " --> pdb=" O ASP J 84 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ASP J 89 " --> pdb=" O LYS J 85 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N SER J 90 " --> pdb=" O ALA J 86 " (cutoff:3.500A) Processing helix chain 'J' and resid 150 through 162 removed outlier: 3.547A pdb=" N VAL J 155 " --> pdb=" O SER J 151 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU J 158 " --> pdb=" O ASP J 154 " (cutoff:3.500A) Processing helix chain 'N' and resid 31 through 55 removed outlier: 3.945A pdb=" N LEU N 35 " --> pdb=" O ASP N 31 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ASP N 49 " --> pdb=" O TYR N 45 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N GLU N 50 " --> pdb=" O GLU N 46 " (cutoff:3.500A) Processing helix chain 'N' and resid 56 through 58 No H-bonds generated for 'chain 'N' and resid 56 through 58' Processing helix chain 'N' and resid 64 through 78 removed outlier: 3.774A pdb=" N GLN N 68 " --> pdb=" O PRO N 64 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU N 69 " --> pdb=" O LYS N 65 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU N 78 " --> pdb=" O GLU N 74 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 87 removed outlier: 3.693A pdb=" N ARG N 86 " --> pdb=" O CYS N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 107 through 117 removed outlier: 3.752A pdb=" N ARG N 112 " --> pdb=" O ARG N 108 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N HIS N 117 " --> pdb=" O HIS N 113 " (cutoff:3.500A) Processing helix chain 'g' and resid 54 through 58 removed outlier: 3.777A pdb=" N HIS g 58 " --> pdb=" O PRO g 55 " (cutoff:3.500A) Processing helix chain 'g' and resid 59 through 63 Processing helix chain 'g' and resid 70 through 78 Processing helix chain 'g' and resid 83 through 94 Processing helix chain 'g' and resid 101 through 113 removed outlier: 3.593A pdb=" N ASN g 113 " --> pdb=" O HIS g 109 " (cutoff:3.500A) Processing helix chain 'g' and resid 132 through 147 removed outlier: 3.851A pdb=" N SER g 136 " --> pdb=" O GLY g 132 " (cutoff:3.500A) Processing helix chain 'g' and resid 157 through 162 removed outlier: 3.724A pdb=" N VAL g 161 " --> pdb=" O ALA g 157 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 174 removed outlier: 3.770A pdb=" N LYS g 174 " --> pdb=" O THR g 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 171 through 174' Processing helix chain 'g' and resid 179 through 194 removed outlier: 3.739A pdb=" N THR g 192 " --> pdb=" O LYS g 188 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN g 194 " --> pdb=" O PHE g 190 " (cutoff:3.500A) Processing helix chain 'g' and resid 220 through 231 removed outlier: 3.502A pdb=" N VAL g 224 " --> pdb=" O PRO g 220 " (cutoff:3.500A) Processing helix chain 'g' and resid 234 through 250 Processing helix chain 'g' and resid 264 through 269 Processing helix chain 'g' and resid 282 through 285 Processing helix chain 'g' and resid 286 through 293 Processing helix chain 'g' and resid 294 through 296 No H-bonds generated for 'chain 'g' and resid 294 through 296' Processing helix chain 'g' and resid 323 through 336 removed outlier: 7.472A pdb=" N LYS g 330 " --> pdb=" O GLU g 326 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N GLU g 331 " --> pdb=" O LEU g 327 " (cutoff:3.500A) Processing helix chain 'g' and resid 348 through 362 Processing helix chain 'g' and resid 368 through 371 removed outlier: 3.609A pdb=" N HIS g 371 " --> pdb=" O GLU g 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 368 through 371' Processing helix chain 'g' and resid 372 through 384 removed outlier: 3.597A pdb=" N LYS g 376 " --> pdb=" O THR g 372 " (cutoff:3.500A) Processing helix chain 'g' and resid 386 through 391 Processing helix chain 'h' and resid 287 through 298 Processing helix chain 'h' and resid 325 through 330 removed outlier: 3.931A pdb=" N GLU h 330 " --> pdb=" O LYS h 327 " (cutoff:3.500A) Processing helix chain 'h' and resid 336 through 351 Processing helix chain 'h' and resid 356 through 372 removed outlier: 3.522A pdb=" N LYS h 360 " --> pdb=" O SER h 356 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE h 367 " --> pdb=" O HIS h 363 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG h 368 " --> pdb=" O ILE h 364 " (cutoff:3.500A) Processing helix chain 'h' and resid 375 through 381 removed outlier: 3.839A pdb=" N LYS h 379 " --> pdb=" O GLN h 375 " (cutoff:3.500A) Processing helix chain 'i' and resid 5 through 20 removed outlier: 3.678A pdb=" N LEU i 9 " --> pdb=" O SER i 5 " (cutoff:3.500A) Processing helix chain 'i' and resid 30 through 39 removed outlier: 3.984A pdb=" N VAL i 34 " --> pdb=" O SER i 30 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLU i 39 " --> pdb=" O LYS i 35 " (cutoff:3.500A) Processing helix chain 'i' and resid 55 through 67 removed outlier: 3.676A pdb=" N PHE i 59 " --> pdb=" O HIS i 55 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA i 60 " --> pdb=" O ASN i 56 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU i 61 " --> pdb=" O THR i 57 " (cutoff:3.500A) Processing helix chain 'i' and resid 75 through 87 removed outlier: 3.639A pdb=" N LYS i 87 " --> pdb=" O LEU i 83 " (cutoff:3.500A) Processing helix chain 'k' and resid 57 through 62 removed outlier: 3.968A pdb=" N LYS k 61 " --> pdb=" O PRO k 57 " (cutoff:3.500A) Processing helix chain 'k' and resid 105 through 110 removed outlier: 3.534A pdb=" N LYS k 109 " --> pdb=" O LEU k 105 " (cutoff:3.500A) Processing helix chain 'k' and resid 113 through 116 Processing helix chain 'k' and resid 117 through 128 removed outlier: 3.772A pdb=" N CYS k 125 " --> pdb=" O ILE k 121 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU k 126 " --> pdb=" O LYS k 122 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA k 127 " --> pdb=" O LYS k 123 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU k 128 " --> pdb=" O HIS k 124 " (cutoff:3.500A) Processing helix chain 'k' and resid 129 through 131 No H-bonds generated for 'chain 'k' and resid 129 through 131' Processing helix chain 'k' and resid 141 through 149 Processing helix chain 'k' and resid 185 through 197 removed outlier: 3.950A pdb=" N LYS k 190 " --> pdb=" O ASP k 186 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ILE k 193 " --> pdb=" O LYS k 189 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS k 194 " --> pdb=" O LYS k 190 " (cutoff:3.500A) Processing helix chain 'k' and resid 216 through 231 removed outlier: 3.513A pdb=" N THR k 229 " --> pdb=" O MET k 225 " (cutoff:3.500A) Processing helix chain 'k' and resid 232 through 235 removed outlier: 3.676A pdb=" N SER k 235 " --> pdb=" O TYR k 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 232 through 235' Processing helix chain 'k' and resid 239 through 243 removed outlier: 3.672A pdb=" N GLU k 242 " --> pdb=" O GLU k 239 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS k 243 " --> pdb=" O GLU k 240 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 239 through 243' Processing helix chain 'k' and resid 258 through 275 removed outlier: 4.246A pdb=" N LYS k 262 " --> pdb=" O SER k 258 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN k 263 " --> pdb=" O ALA k 259 " (cutoff:3.500A) Processing helix chain 'k' and resid 282 through 288 removed outlier: 3.527A pdb=" N THR k 288 " --> pdb=" O GLU k 284 " (cutoff:3.500A) Processing helix chain 'k' and resid 289 through 303 removed outlier: 3.766A pdb=" N ASP k 293 " --> pdb=" O LYS k 289 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR k 294 " --> pdb=" O GLU k 290 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER k 300 " --> pdb=" O ASN k 296 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N LEU k 301 " --> pdb=" O SER k 297 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS k 302 " --> pdb=" O VAL k 298 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN k 303 " --> pdb=" O VAL k 299 " (cutoff:3.500A) Processing helix chain 'k' and resid 307 through 320 removed outlier: 3.765A pdb=" N ILE k 311 " --> pdb=" O ASN k 307 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SER k 312 " --> pdb=" O GLU k 308 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS k 315 " --> pdb=" O ILE k 311 " (cutoff:3.500A) Processing helix chain 'm' and resid 46 through 58 removed outlier: 3.815A pdb=" N ALA m 54 " --> pdb=" O SER m 50 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N CYS m 55 " --> pdb=" O ILE m 51 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N TRP m 56 " --> pdb=" O MET m 52 " (cutoff:3.500A) Processing helix chain 'm' and resid 67 through 88 Processing helix chain 'm' and resid 100 through 109 Processing helix chain 'o' and resid 69 through 78 removed outlier: 3.631A pdb=" N ALA o 73 " --> pdb=" O ALA o 69 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL o 78 " --> pdb=" O LEU o 74 " (cutoff:3.500A) Processing helix chain 'o' and resid 99 through 124 removed outlier: 3.555A pdb=" N TYR o 124 " --> pdb=" O ILE o 120 " (cutoff:3.500A) Processing helix chain 'o' and resid 146 through 156 removed outlier: 4.404A pdb=" N UNK o 150 " --> pdb=" O UNK o 146 " (cutoff:3.500A) Processing helix chain 'o' and resid 166 through 171 removed outlier: 4.328A pdb=" N UNK o 171 " --> pdb=" O UNK o 167 " (cutoff:3.500A) Processing helix chain 'o' and resid 221 through 230 Processing helix chain 'o' and resid 238 through 249 Processing helix chain 'o' and resid 256 through 267 removed outlier: 4.294A pdb=" N UNK o 260 " --> pdb=" O UNK o 256 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N UNK o 261 " --> pdb=" O UNK o 257 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N UNK o 267 " --> pdb=" O UNK o 263 " (cutoff:3.500A) Processing helix chain 'o' and resid 273 through 285 removed outlier: 4.370A pdb=" N UNK o 277 " --> pdb=" O UNK o 273 " (cutoff:3.500A) Processing helix chain 'o' and resid 291 through 296 removed outlier: 3.614A pdb=" N UNK o 296 " --> pdb=" O UNK o 292 " (cutoff:3.500A) Processing helix chain 'o' and resid 312 through 325 removed outlier: 3.560A pdb=" N UNK o 316 " --> pdb=" O UNK o 312 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N UNK o 317 " --> pdb=" O UNK o 313 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N UNK o 319 " --> pdb=" O UNK o 315 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N UNK o 320 " --> pdb=" O UNK o 316 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N UNK o 323 " --> pdb=" O UNK o 319 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N UNK o 325 " --> pdb=" O UNK o 321 " (cutoff:3.500A) Processing helix chain 'o' and resid 332 through 341 removed outlier: 4.146A pdb=" N UNK o 336 " --> pdb=" O UNK o 332 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N UNK o 337 " --> pdb=" O UNK o 333 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N UNK o 339 " --> pdb=" O UNK o 335 " (cutoff:3.500A) Processing helix chain 'o' and resid 372 through 382 removed outlier: 3.636A pdb=" N HIS o 376 " --> pdb=" O LEU o 372 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N HIS o 377 " --> pdb=" O ALA o 373 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE o 378 " --> pdb=" O THR o 374 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE o 379 " --> pdb=" O TYR o 375 " (cutoff:3.500A) Processing helix chain 'o' and resid 387 through 398 removed outlier: 3.588A pdb=" N UNK o 392 " --> pdb=" O UNK o 388 " (cutoff:3.500A) Processing helix chain 'o' and resid 420 through 430 Processing helix chain 'o' and resid 432 through 440 removed outlier: 3.556A pdb=" N TYR o 436 " --> pdb=" O LEU o 432 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLN o 437 " --> pdb=" O GLU o 433 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL o 438 " --> pdb=" O LEU o 434 " (cutoff:3.500A) Processing helix chain 'o' and resid 460 through 469 removed outlier: 3.833A pdb=" N PHE o 464 " --> pdb=" O TYR o 460 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU o 467 " --> pdb=" O LYS o 463 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU o 468 " --> pdb=" O PHE o 464 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N CYS o 469 " --> pdb=" O PHE o 465 " (cutoff:3.500A) Processing helix chain 'o' and resid 473 through 485 Processing helix chain 'o' and resid 492 through 504 removed outlier: 3.586A pdb=" N LEU o 496 " --> pdb=" O HIS o 492 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP o 504 " --> pdb=" O LEU o 500 " (cutoff:3.500A) Processing helix chain 'o' and resid 511 through 522 Processing helix chain 'o' and resid 530 through 537 removed outlier: 3.626A pdb=" N LEU o 537 " --> pdb=" O GLU o 533 " (cutoff:3.500A) Processing helix chain 'o' and resid 546 through 557 removed outlier: 4.151A pdb=" N ALA o 550 " --> pdb=" O GLU o 546 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASP o 557 " --> pdb=" O ASP o 553 " (cutoff:3.500A) Processing helix chain 'o' and resid 580 through 590 removed outlier: 3.902A pdb=" N ILE o 584 " --> pdb=" O ASN o 580 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU o 585 " --> pdb=" O TYR o 581 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY o 590 " --> pdb=" O PHE o 586 " (cutoff:3.500A) Processing helix chain 'o' and resid 597 through 602 removed outlier: 4.259A pdb=" N LEU o 601 " --> pdb=" O LYS o 597 " (cutoff:3.500A) Processing helix chain 'o' and resid 610 through 616 removed outlier: 3.707A pdb=" N LEU o 614 " --> pdb=" O ARG o 610 " (cutoff:3.500A) Processing helix chain 'o' and resid 617 through 619 No H-bonds generated for 'chain 'o' and resid 617 through 619' Processing helix chain 'o' and resid 625 through 639 removed outlier: 3.980A pdb=" N GLN o 629 " --> pdb=" O SER o 625 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ALA o 630 " --> pdb=" O SER o 626 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 68 removed outlier: 3.615A pdb=" N PHE B 68 " --> pdb=" O LYS B 65 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 76 Processing helix chain 'B' and resid 88 through 92 Processing helix chain 'B' and resid 106 through 127 removed outlier: 3.741A pdb=" N THR B 110 " --> pdb=" O ASP B 106 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR B 112 " --> pdb=" O GLU B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 137 through 139 No H-bonds generated for 'chain 'B' and resid 137 through 139' Processing helix chain 'B' and resid 140 through 152 Processing helix chain 'B' and resid 167 through 172 removed outlier: 3.638A pdb=" N LEU B 172 " --> pdb=" O ALA B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 204 removed outlier: 3.637A pdb=" N ARG B 199 " --> pdb=" O HIS B 195 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ALA B 202 " --> pdb=" O VAL B 198 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 261 removed outlier: 3.591A pdb=" N ARG B 261 " --> pdb=" O GLU B 257 " (cutoff:3.500A) Processing helix chain 'F' and resid 14 through 31 Processing helix chain 'F' and resid 72 through 84 removed outlier: 4.205A pdb=" N ALA F 76 " --> pdb=" O THR F 72 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET F 79 " --> pdb=" O VAL F 75 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLU F 80 " --> pdb=" O ALA F 76 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ARG F 84 " --> pdb=" O GLU F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 97 through 100 Processing helix chain 'K' and resid 114 through 119 Processing helix chain 'K' and resid 128 through 144 removed outlier: 3.910A pdb=" N GLN K 132 " --> pdb=" O GLY K 128 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N THR K 133 " --> pdb=" O ILE K 129 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA K 134 " --> pdb=" O ALA K 130 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY K 144 " --> pdb=" O ALA K 140 " (cutoff:3.500A) Processing helix chain 'K' and resid 161 through 171 removed outlier: 4.010A pdb=" N LEU K 168 " --> pdb=" O ALA K 164 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR K 169 " --> pdb=" O ILE K 165 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 92 Processing helix chain 'O' and resid 93 through 97 Processing helix chain 'O' and resid 98 through 111 removed outlier: 3.882A pdb=" N MET O 102 " --> pdb=" O ASN O 98 " (cutoff:3.500A) Processing helix chain 'O' and resid 123 through 145 removed outlier: 3.984A pdb=" N GLN O 127 " --> pdb=" O SER O 123 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE O 128 " --> pdb=" O LEU O 124 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL O 129 " --> pdb=" O GLU O 125 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU O 140 " --> pdb=" O ARG O 136 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N HIS O 141 " --> pdb=" O SER O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 150 through 171 Processing helix chain 'O' and resid 173 through 185 removed outlier: 3.544A pdb=" N PHE O 177 " --> pdb=" O ASN O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 199 through 233 Processing helix chain 'R' and resid 77 through 82 Processing helix chain 'R' and resid 83 through 85 No H-bonds generated for 'chain 'R' and resid 83 through 85' Processing helix chain 'R' and resid 94 through 99 Processing helix chain 'R' and resid 103 through 119 removed outlier: 3.547A pdb=" N GLU R 107 " --> pdb=" O LYS R 103 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE R 117 " --> pdb=" O LYS R 113 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 131 Processing helix chain 'U' and resid 19 through 34 Processing helix chain 'U' and resid 34 through 43 Processing helix chain 'U' and resid 47 through 75 removed outlier: 3.708A pdb=" N ARG U 52 " --> pdb=" O PRO U 48 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLN U 53 " --> pdb=" O CYS U 49 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 80 removed outlier: 4.136A pdb=" N ARG U 80 " --> pdb=" O ARG U 77 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 22 Processing helix chain 'b' and resid 31 through 38 Processing helix chain 'b' and resid 66 through 79 removed outlier: 3.747A pdb=" N ILE b 70 " --> pdb=" O HIS b 66 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS b 73 " --> pdb=" O GLN b 69 " (cutoff:3.500A) Processing helix chain 'b' and resid 94 through 110 removed outlier: 3.720A pdb=" N GLY b 110 " --> pdb=" O LEU b 106 " (cutoff:3.500A) Processing helix chain 'b' and resid 113 through 129 removed outlier: 3.502A pdb=" N GLY b 122 " --> pdb=" O PHE b 118 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU b 125 " --> pdb=" O ALA b 121 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA b 127 " --> pdb=" O LYS b 123 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU b 128 " --> pdb=" O ALA b 124 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 86 removed outlier: 3.581A pdb=" N LEU f 85 " --> pdb=" O PHE f 81 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ARG f 86 " --> pdb=" O ALA f 82 " (cutoff:3.500A) Processing helix chain 'f' and resid 88 through 94 Processing helix chain 'n' and resid 129 through 150 Processing helix chain 'n' and resid 153 through 181 removed outlier: 3.582A pdb=" N TRP n 177 " --> pdb=" O LEU n 173 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY n 181 " --> pdb=" O TRP n 177 " (cutoff:3.500A) Processing helix chain 'z' and resid 101 through 113 removed outlier: 3.776A pdb=" N VAL z 105 " --> pdb=" O HIS z 101 " (cutoff:3.500A) Processing helix chain 'z' and resid 132 through 149 Processing helix chain 'z' and resid 169 through 184 Processing helix chain 'z' and resid 202 through 216 Processing helix chain 'z' and resid 246 through 263 removed outlier: 4.137A pdb=" N ALA z 250 " --> pdb=" O ASN z 246 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 110 through 112 removed outlier: 6.427A pdb=" N VAL C 117 " --> pdb=" O ARG C 152 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N HIS C 154 " --> pdb=" O VAL C 117 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N ILE C 119 " --> pdb=" O HIS C 154 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N GLN C 156 " --> pdb=" O ILE C 119 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ALA C 121 " --> pdb=" O GLN C 156 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'E' and resid 221 through 228 removed outlier: 5.449A pdb=" N ILE E 222 " --> pdb=" O ALA E 246 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ALA E 246 " --> pdb=" O ILE E 222 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA E 261 " --> pdb=" O VAL E 241 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY E 255 " --> pdb=" O VAL E 247 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 231 through 232 Processing sheet with id=AA4, first strand: chain 'E' and resid 294 through 298 Processing sheet with id=AA5, first strand: chain 'E' and resid 382 through 385 removed outlier: 3.683A pdb=" N VAL E 384 " --> pdb=" O VAL E 370 " (cutoff:3.500A) removed outlier: 7.898A pdb=" N VAL E 370 " --> pdb=" O VAL E 384 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS a 103 " --> pdb=" O VAL E 371 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR a 101 " --> pdb=" O PHE E 373 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'L' and resid 57 through 68 removed outlier: 6.784A pdb=" N ARG L 82 " --> pdb=" O LEU L 63 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N THR L 65 " --> pdb=" O CYS L 80 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N CYS L 80 " --> pdb=" O THR L 65 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N ILE L 67 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N ARG L 78 " --> pdb=" O ILE L 67 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N CYS L 81 " --> pdb=" O CYS L 93 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N VAL L 125 " --> pdb=" O VAL L 92 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N PHE L 94 " --> pdb=" O VAL L 125 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS L 124 " --> pdb=" O GLN L 111 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY L 60 " --> pdb=" O VAL L 108 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'P' and resid 49 through 50 removed outlier: 3.856A pdb=" N GLU P 49 " --> pdb=" O ALA P 36 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA P 36 " --> pdb=" O GLU P 49 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'P' and resid 52 through 54 Processing sheet with id=AA9, first strand: chain 'Q' and resid 15 through 19 removed outlier: 6.749A pdb=" N LYS Q 27 " --> pdb=" O ILE Q 18 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL Q 34 " --> pdb=" O PHE Q 43 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'Q' and resid 63 through 68 removed outlier: 6.993A pdb=" N ILE Q 63 " --> pdb=" O VAL Q 85 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU Q 83 " --> pdb=" O LEU Q 65 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N LYS Q 67 " --> pdb=" O LEU Q 81 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N LEU Q 81 " --> pdb=" O LYS Q 67 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'Q' and resid 91 through 93 removed outlier: 4.118A pdb=" N VAL Q 91 " --> pdb=" O CYS Q 100 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'a' and resid 140 through 143 removed outlier: 6.791A pdb=" N LEU a 180 " --> pdb=" O LEU a 141 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'c' and resid 27 through 29 removed outlier: 6.849A pdb=" N TYR c 79 " --> pdb=" O LYS c 28 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'c' and resid 66 through 68 removed outlier: 3.702A pdb=" N ASN c 33 " --> pdb=" O PHE c 75 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'd' and resid 190 through 191 removed outlier: 4.183A pdb=" N ALA d 190 " --> pdb=" O VAL d 198 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL d 198 " --> pdb=" O ALA d 190 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'j' and resid 123 through 130 removed outlier: 3.615A pdb=" N LEU j 118 " --> pdb=" O GLU j 125 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLU j 127 " --> pdb=" O GLY j 116 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N GLY j 116 " --> pdb=" O GLU j 127 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N ARG j 129 " --> pdb=" O ALA j 114 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N ALA j 114 " --> pdb=" O ARG j 129 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG j 99 " --> pdb=" O TRP j 115 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ILE j 117 " --> pdb=" O LEU j 97 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N LEU j 97 " --> pdb=" O ILE j 117 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N THR j 119 " --> pdb=" O TRP j 95 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N TRP j 95 " --> pdb=" O THR j 119 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 156 through 162 removed outlier: 3.636A pdb=" N TYR G 168 " --> pdb=" O ILE G 161 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 260 through 261 removed outlier: 3.712A pdb=" N ASP I 327 " --> pdb=" O TYR I 286 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'I' and resid 260 through 261 removed outlier: 3.762A pdb=" N ASN I 280 " --> pdb=" O SER I 333 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 294 through 295 Processing sheet with id=AC3, first strand: chain 'J' and resid 64 through 65 removed outlier: 4.243A pdb=" N THR J 64 " --> pdb=" O THR o 64 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR o 64 " --> pdb=" O THR J 64 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'J' and resid 108 through 109 removed outlier: 3.920A pdb=" N HIS J 109 " --> pdb=" O CYS J 142 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLY J 82 " --> pdb=" O LEU J 139 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL J 80 " --> pdb=" O ARG J 141 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N LYS J 74 " --> pdb=" O HIS J 147 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N THR J 149 " --> pdb=" O LEU J 72 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N LEU J 72 " --> pdb=" O THR J 149 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N TYR J 73 " --> pdb=" O LEU J 177 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU J 177 " --> pdb=" O TYR J 73 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N ARG J 75 " --> pdb=" O THR J 175 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR J 175 " --> pdb=" O ARG J 75 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER J 77 " --> pdb=" O THR J 173 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET J 170 " --> pdb=" O ILE k 159 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'J' and resid 117 through 121 removed outlier: 4.031A pdb=" N PHE J 118 " --> pdb=" O TYR J 134 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR J 134 " --> pdb=" O PHE J 118 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN N 124 " --> pdb=" O GLU J 135 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'g' and resid 66 through 68 removed outlier: 3.507A pdb=" N TYR g 67 " --> pdb=" O LEU g 98 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU g 98 " --> pdb=" O TYR g 67 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'g' and resid 150 through 154 removed outlier: 6.914A pdb=" N LEU g 257 " --> pdb=" O ALA g 304 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL g 306 " --> pdb=" O LEU g 257 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N VAL g 259 " --> pdb=" O VAL g 306 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N THR g 308 " --> pdb=" O VAL g 259 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL g 261 " --> pdb=" O THR g 308 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N VAL g 121 " --> pdb=" O ILE g 305 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N LEU g 307 " --> pdb=" O VAL g 121 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N TYR g 123 " --> pdb=" O LEU g 307 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ARG g 122 " --> pdb=" O ILE g 340 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ILE g 342 " --> pdb=" O ARG g 122 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N VAL g 124 " --> pdb=" O ILE g 342 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'g' and resid 168 through 170 Processing sheet with id=AC9, first strand: chain 'g' and resid 207 through 208 removed outlier: 3.987A pdb=" N TYR g 207 " --> pdb=" O THR g 215 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR g 215 " --> pdb=" O TYR g 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'k' and resid 175 through 178 Processing sheet with id=AD2, first strand: chain 'B' and resid 95 through 99 Processing sheet with id=AD3, first strand: chain 'B' and resid 154 through 156 removed outlier: 5.946A pdb=" N ILE B 131 " --> pdb=" O TYR B 154 " (cutoff:3.500A) removed outlier: 7.586A pdb=" N HIS B 156 " --> pdb=" O ILE B 131 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N PHE B 133 " --> pdb=" O HIS B 156 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N ILE B 182 " --> pdb=" O VAL B 209 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N VAL B 211 " --> pdb=" O ILE B 182 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N PHE B 184 " --> pdb=" O VAL B 211 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N VAL B 225 " --> pdb=" O THR B 208 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N GLY B 210 " --> pdb=" O VAL B 225 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'F' and resid 35 through 52 removed outlier: 6.699A pdb=" N ASP F 67 " --> pdb=" O ARG F 37 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N LEU F 39 " --> pdb=" O LEU F 65 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N LEU F 65 " --> pdb=" O LEU F 39 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N ASN F 41 " --> pdb=" O TYR F 63 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N TYR F 63 " --> pdb=" O ASN F 41 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N GLY F 43 " --> pdb=" O GLY F 61 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N GLY F 61 " --> pdb=" O GLY F 43 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N ARG F 45 " --> pdb=" O THR F 59 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N THR F 59 " --> pdb=" O ARG F 45 " (cutoff:3.500A) removed outlier: 10.453A pdb=" N LEU F 47 " --> pdb=" O ARG F 57 " (cutoff:3.500A) removed outlier: 12.696A pdb=" N ARG F 57 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE F 68 " --> pdb=" O TYR F 4 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N TYR F 4 " --> pdb=" O PHE F 68 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 98 through 103 removed outlier: 3.881A pdb=" N GLN K 99 " --> pdb=" O LYS K 92 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ALA K 89 " --> pdb=" O VAL K 153 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL K 150 " --> pdb=" O VAL K 175 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N SER K 177 " --> pdb=" O VAL K 150 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'f' and resid 123 through 126 removed outlier: 7.653A pdb=" N ASP f 112 " --> pdb=" O ILE f 108 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N ILE f 108 " --> pdb=" O ASP f 112 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N TYR f 114 " --> pdb=" O PHE f 106 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLY f 172 " --> pdb=" O ARG f 142 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ARG f 144 " --> pdb=" O LEU f 170 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N LEU f 170 " --> pdb=" O ARG f 144 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU f 146 " --> pdb=" O ALA f 168 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ALA f 168 " --> pdb=" O LEU f 146 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'f' and resid 151 through 152 removed outlier: 4.219A pdb=" N SER f 152 " --> pdb=" O THR f 161 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N THR f 161 " --> pdb=" O SER f 152 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'z' and resid 88 through 90 removed outlier: 5.846A pdb=" N HIS z 88 " --> pdb=" O TYR z 128 " (cutoff:3.500A) removed outlier: 7.730A pdb=" N LEU z 130 " --> pdb=" O HIS z 88 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N PHE z 90 " --> pdb=" O LEU z 130 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'z' and resid 159 through 164 removed outlier: 3.592A pdb=" N LYS z 194 " --> pdb=" O LEU z 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL z 189 " --> pdb=" O LEU z 240 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N VAL z 239 " --> pdb=" O SER z 224 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG z 241 " --> pdb=" O THR z 222 " (cutoff:3.500A) 1782 hydrogen bonds defined for protein. 5166 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 495 hydrogen bonds 862 hydrogen bond angles 0 basepair planarities 200 basepair parallelities 399 stacking parallelities Total time for adding SS restraints: 25.31 Time building geometry restraints manager: 14.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 17076 1.34 - 1.45: 16847 1.45 - 1.57: 32993 1.57 - 1.69: 1903 1.69 - 1.81: 342 Bond restraints: 69161 Sorted by residual: bond pdb=" N MET F 1 " pdb=" CA MET F 1 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.90e-02 2.77e+03 3.20e+00 bond pdb=" N MET U 1 " pdb=" CA MET U 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.10e+00 bond pdb=" N MET m 1 " pdb=" CA MET m 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.09e+00 bond pdb=" N MET j 1 " pdb=" CA MET j 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.04e+00 bond pdb=" N MET b 1 " pdb=" CA MET b 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.03e+00 ... (remaining 69156 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.24: 97958 5.24 - 10.47: 2 10.47 - 15.71: 1 15.71 - 20.94: 0 20.94 - 26.18: 2 Bond angle restraints: 97963 Sorted by residual: angle pdb=" O3' C A 569 " pdb=" P C A 570 " pdb=" OP1 C A 570 " ideal model delta sigma weight residual 108.00 81.82 26.18 3.00e+00 1.11e-01 7.61e+01 angle pdb=" O3' C A 569 " pdb=" P C A 570 " pdb=" OP2 C A 570 " ideal model delta sigma weight residual 108.00 81.90 26.10 3.00e+00 1.11e-01 7.57e+01 angle pdb=" N VAL j 32 " pdb=" CA VAL j 32 " pdb=" C VAL j 32 " ideal model delta sigma weight residual 111.90 108.88 3.02 8.10e-01 1.52e+00 1.39e+01 angle pdb=" OP1 C A 570 " pdb=" P C A 570 " pdb=" OP2 C A 570 " ideal model delta sigma weight residual 119.60 130.57 -10.97 3.00e+00 1.11e-01 1.34e+01 angle pdb=" N VAL i 68 " pdb=" CA VAL i 68 " pdb=" C VAL i 68 " ideal model delta sigma weight residual 112.12 109.26 2.86 8.40e-01 1.42e+00 1.16e+01 ... (remaining 97958 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.14: 40421 35.14 - 70.27: 2066 70.27 - 105.41: 277 105.41 - 140.54: 8 140.54 - 175.68: 3 Dihedral angle restraints: 42775 sinusoidal: 26242 harmonic: 16533 Sorted by residual: dihedral pdb=" O4' U A 620 " pdb=" C1' U A 620 " pdb=" N1 U A 620 " pdb=" C2 U A 620 " ideal model delta sinusoidal sigma weight residual -128.00 46.44 -174.44 1 1.70e+01 3.46e-03 6.63e+01 dihedral pdb=" O4' U A 881 " pdb=" C1' U A 881 " pdb=" N1 U A 881 " pdb=" C2 U A 881 " ideal model delta sinusoidal sigma weight residual -128.00 12.42 -140.42 1 1.70e+01 3.46e-03 5.88e+01 dihedral pdb=" CB CYS m 55 " pdb=" SG CYS m 55 " pdb=" SG CYS m 66 " pdb=" CB CYS m 66 " ideal model delta sinusoidal sigma weight residual -86.00 -146.06 60.06 1 1.00e+01 1.00e-02 4.81e+01 ... (remaining 42772 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.380: 11543 0.380 - 0.760: 0 0.760 - 1.140: 0 1.140 - 1.520: 0 1.520 - 1.900: 1 Chirality restraints: 11544 Sorted by residual: chirality pdb=" P C A 570 " pdb=" OP1 C A 570 " pdb=" OP2 C A 570 " pdb=" O5' C A 570 " both_signs ideal model delta sigma weight residual True 2.41 0.51 1.90 2.00e-01 2.50e+01 9.03e+01 chirality pdb=" CA ILE o 96 " pdb=" N ILE o 96 " pdb=" C ILE o 96 " pdb=" CB ILE o 96 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.20e-01 chirality pdb=" CA ILE k 110 " pdb=" N ILE k 110 " pdb=" C ILE k 110 " pdb=" CB ILE k 110 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.16e-01 ... (remaining 11541 not shown) Planarity restraints: 9033 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER e 269 " 0.040 5.00e-02 4.00e+02 6.08e-02 5.91e+00 pdb=" N PRO e 270 " -0.105 5.00e-02 4.00e+02 pdb=" CA PRO e 270 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO e 270 " 0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' U A 478 " 0.022 2.00e-02 2.50e+03 1.10e-02 2.70e+00 pdb=" N1 U A 478 " -0.019 2.00e-02 2.50e+03 pdb=" C2 U A 478 " -0.008 2.00e-02 2.50e+03 pdb=" O2 U A 478 " -0.003 2.00e-02 2.50e+03 pdb=" N3 U A 478 " 0.007 2.00e-02 2.50e+03 pdb=" C4 U A 478 " 0.002 2.00e-02 2.50e+03 pdb=" O4 U A 478 " 0.005 2.00e-02 2.50e+03 pdb=" C5 U A 478 " 0.001 2.00e-02 2.50e+03 pdb=" C6 U A 478 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U A 556 " 0.016 2.00e-02 2.50e+03 9.80e-03 2.16e+00 pdb=" N1 U A 556 " -0.023 2.00e-02 2.50e+03 pdb=" C2 U A 556 " 0.002 2.00e-02 2.50e+03 pdb=" O2 U A 556 " -0.002 2.00e-02 2.50e+03 pdb=" N3 U A 556 " 0.002 2.00e-02 2.50e+03 pdb=" C4 U A 556 " 0.007 2.00e-02 2.50e+03 pdb=" O4 U A 556 " -0.000 2.00e-02 2.50e+03 pdb=" C5 U A 556 " 0.000 2.00e-02 2.50e+03 pdb=" C6 U A 556 " -0.001 2.00e-02 2.50e+03 ... (remaining 9030 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.51: 349 2.51 - 3.11: 46024 3.11 - 3.71: 102035 3.71 - 4.30: 146122 4.30 - 4.90: 226620 Nonbonded interactions: 521150 Sorted by model distance: nonbonded pdb=" O2 U A 607 " pdb=" O6 G A 686 " model vdw 1.916 2.432 nonbonded pdb=" O2' C A 391 " pdb=" O2 U A 478 " model vdw 1.919 3.040 nonbonded pdb=" O2' G A 782 " pdb=" O2 U A 786 " model vdw 1.926 3.040 nonbonded pdb=" O2' U A 363 " pdb=" OP1 A A 364 " model vdw 1.935 3.040 nonbonded pdb=" O2' A A 188 " pdb=" O5' U A 189 " model vdw 1.957 3.040 ... (remaining 521145 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 3.750 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: 0.080 Extract box with map and model: 1.960 Check model and map are aligned: 0.380 Set scattering table: 0.460 Process input model: 120.470 Find NCS groups from input model: 0.980 Set up NCS constraints: 0.220 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: 0.020 Load rotamer database and sin/cos tables:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 130.980 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6055 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 : 0.001 0.034 69161 Z= 0.094 Angle : 0.389 26.175 97963 Z= 0.213 Chirality : 0.034 1.900 11544 Planarity : 0.002 0.061 9033 Dihedral : 17.553 175.678 32039 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 1.31 % Allowed : 10.41 % Favored : 88.28 % Rotamer: Outliers : 0.58 % Allowed : 2.99 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -2.53 (0.11), residues: 5437 helix: -0.02 (0.11), residues: 2276 sheet: -3.31 (0.20), residues: 427 loop : -2.98 (0.11), residues: 2734 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.000 TRP e 107 HIS 0.003 0.000 HIS g 367 PHE 0.021 0.000 PHE G 123 TYR 0.007 0.000 TYR G 126 ARG 0.002 0.000 ARG z 158 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1752 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 1724 time to evaluate : 4.665 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 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 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 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 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 177 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7749 (pp20) REVERT: E 266 ASP cc_start: 0.7301 (m-30) cc_final: 0.6397 (m-30) REVERT: E 305 MET cc_start: 0.7399 (mtm) cc_final: 0.7086 (mtm) REVERT: E 407 ASP cc_start: 0.7944 (OUTLIER) cc_final: 0.7479 (t70) REVERT: E 415 GLN cc_start: 0.8688 (tt0) cc_final: 0.8446 (tt0) REVERT: E 421 VAL cc_start: 0.6489 (m) cc_final: 0.5698 (t) REVERT: L 63 LEU cc_start: 0.8306 (mt) cc_final: 0.8002 (mp) REVERT: L 111 GLN cc_start: 0.7180 (pt0) cc_final: 0.6931 (pt0) REVERT: Q 1 MET cc_start: 0.5117 (mmm) cc_final: 0.4812 (mtp) REVERT: Q 32 ARG cc_start: 0.6881 (mtt-85) cc_final: 0.6614 (mtm-85) REVERT: a 294 ASP cc_start: 0.8496 (m-30) cc_final: 0.8288 (t70) REVERT: c 21 VAL cc_start: 0.8243 (t) cc_final: 0.7831 (t) REVERT: c 113 LEU cc_start: 0.9287 (mt) cc_final: 0.8677 (mt) REVERT: c 136 LEU cc_start: 0.8436 (mt) cc_final: 0.7954 (tt) REVERT: e 131 ASN cc_start: 0.7580 (m-40) cc_final: 0.7207 (m-40) REVERT: e 168 MET cc_start: 0.7845 (tmm) cc_final: 0.7006 (tmm) REVERT: j 40 THR cc_start: 0.9048 (m) cc_final: 0.7579 (m) REVERT: j 65 LEU cc_start: 0.8739 (mt) cc_final: 0.8288 (mp) REVERT: j 89 HIS cc_start: 0.7554 (m-70) cc_final: 0.7145 (m90) REVERT: j 110 ASP cc_start: 0.6377 (p0) cc_final: 0.5828 (p0) REVERT: j 115 TRP cc_start: 0.7895 (m-10) cc_final: 0.7593 (m-10) REVERT: j 173 MET cc_start: 0.8824 (mtp) cc_final: 0.8616 (mtm) REVERT: j 202 ASP cc_start: 0.7692 (m-30) cc_final: 0.7269 (m-30) REVERT: p 54 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8273 (mm-30) REVERT: p 123 LEU cc_start: 0.8027 (mt) cc_final: 0.7684 (mt) REVERT: G 37 TYR cc_start: 0.7491 (m-80) cc_final: 0.7158 (m-80) REVERT: G 180 ARG cc_start: 0.8690 (mpp80) cc_final: 0.8396 (mtt-85) REVERT: G 182 LEU cc_start: 0.8520 (mt) cc_final: 0.8182 (mt) REVERT: G 210 LEU cc_start: 0.8004 (mt) cc_final: 0.7764 (pp) REVERT: I 114 SER cc_start: 0.7056 (t) cc_final: 0.6715 (t) REVERT: I 119 LYS cc_start: 0.8127 (mttt) cc_final: 0.7686 (mppt) REVERT: I 275 LYS cc_start: 0.8538 (pttt) cc_final: 0.8162 (tmtt) REVERT: I 299 ASP cc_start: 0.7480 (t70) cc_final: 0.7185 (t0) REVERT: I 356 ILE cc_start: 0.7957 (tp) cc_final: 0.7746 (tt) REVERT: J 148 LEU cc_start: 0.7262 (mp) cc_final: 0.7060 (mp) REVERT: N 34 MET cc_start: 0.6678 (ttm) cc_final: 0.6365 (mtm) REVERT: N 52 LEU cc_start: 0.8226 (tp) cc_final: 0.7903 (tp) REVERT: N 67 LEU cc_start: 0.8389 (mt) cc_final: 0.8067 (pp) REVERT: g 340 ILE cc_start: 0.7431 (mt) cc_final: 0.6524 (mp) REVERT: h 338 ILE cc_start: 0.8429 (mt) cc_final: 0.8204 (mp) REVERT: h 369 ASN cc_start: 0.9271 (t0) cc_final: 0.9041 (m-40) REVERT: m 1 MET cc_start: 0.4681 (mmm) cc_final: 0.4415 (mmm) REVERT: m 5 SER cc_start: 0.8236 (t) cc_final: 0.7983 (t) REVERT: m 86 MET cc_start: 0.8842 (mmp) cc_final: 0.8383 (tmm) REVERT: o 74 LEU cc_start: 0.7784 (mt) cc_final: 0.7573 (mt) REVERT: o 423 MET cc_start: 0.8927 (mmp) cc_final: 0.8490 (ptt) REVERT: o 437 GLN cc_start: 0.8122 (mt0) cc_final: 0.7851 (mp10) REVERT: o 494 GLN cc_start: 0.8571 (mt0) cc_final: 0.7978 (pt0) REVERT: o 514 GLN cc_start: 0.9416 (tp40) cc_final: 0.9019 (mp10) REVERT: o 557 ASP cc_start: 0.9139 (m-30) cc_final: 0.8845 (p0) REVERT: B 53 SER cc_start: 0.9295 (t) cc_final: 0.8602 (t) REVERT: B 243 GLN cc_start: 0.8030 (tt0) cc_final: 0.7823 (mt0) REVERT: B 255 GLN cc_start: 0.8288 (mt0) cc_final: 0.8012 (mt0) REVERT: K 155 LYS cc_start: 0.8698 (tttt) cc_final: 0.8475 (ttpt) REVERT: O 70 MET cc_start: 0.8319 (ttt) cc_final: 0.7945 (ttp) REVERT: O 85 ASP cc_start: 0.8533 (p0) cc_final: 0.8237 (p0) REVERT: R 76 LYS cc_start: 0.7916 (mppt) cc_final: 0.7312 (mtpp) REVERT: R 116 GLN cc_start: 0.8530 (mt0) cc_final: 0.8142 (mt0) REVERT: f 115 ILE cc_start: 0.8918 (mt) cc_final: 0.8488 (mt) REVERT: n 146 LEU cc_start: 0.8986 (tp) cc_final: 0.8783 (tp) REVERT: n 148 LYS cc_start: 0.9144 (mtpt) cc_final: 0.8941 (mptt) REVERT: z 148 LYS cc_start: 0.7342 (mttt) cc_final: 0.6878 (tttt) outliers start: 28 outliers final: 8 residues processed: 1745 average time/residue: 0.7303 time to fit residues: 2052.6150 Evaluate side-chains 789 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 779 time to evaluate : 4.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 177 GLU Chi-restraints excluded: chain E residue 401 VAL Chi-restraints excluded: chain E residue 407 ASP Chi-restraints excluded: chain e residue 123 ASP Chi-restraints excluded: chain j residue 166 TYR Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 197 ARG Chi-restraints excluded: chain G residue 234 ARG Chi-restraints excluded: chain I residue 251 GLN Chi-restraints excluded: chain J residue 132 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 510 optimal weight: 7.9990 chunk 458 optimal weight: 0.0770 chunk 254 optimal weight: 5.9990 chunk 156 optimal weight: 0.7980 chunk 309 optimal weight: 5.9990 chunk 244 optimal weight: 5.9990 chunk 474 optimal weight: 9.9990 chunk 183 optimal weight: 0.5980 chunk 288 optimal weight: 0.8980 chunk 352 optimal weight: 9.9990 chunk 549 optimal weight: 10.0000 overall best weight: 1.6740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 81 HIS E 292 HIS E 415 GLN L 37 HIS L 103 GLN L 106 HIS P 16 HIS Q 44 ASN a 228 ASN ** c 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 238 GLN e 246 ASN e 317 GLN e 405 HIS j 45 HIS p 181 HIS G 45 GLN G 96 ASN G 166 HIS J 125 HIS J 147 HIS J 183 HIS N 113 HIS g 62 HIS ** g 367 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 322 HIS ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 124 HIS B 75 ASN B 79 HIS B 119 ASN B 139 GLN O 127 GLN O 143 GLN O 145 HIS U 4 HIS U 53 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6409 moved from start: 0.3197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 69161 Z= 0.221 Angle : 0.614 26.748 97963 Z= 0.302 Chirality : 0.040 1.911 11544 Planarity : 0.005 0.101 9033 Dihedral : 19.357 176.809 20447 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.70 % Favored : 94.26 % Rotamer: Outliers : 2.78 % Allowed : 14.21 % Favored : 83.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -1.55 (0.11), residues: 5437 helix: 0.75 (0.11), residues: 2337 sheet: -2.62 (0.22), residues: 457 loop : -2.47 (0.11), residues: 2643 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP e 383 HIS 0.013 0.002 HIS e 110 PHE 0.025 0.002 PHE K 63 TYR 0.029 0.002 TYR G 41 ARG 0.012 0.001 ARG P 20 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1004 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 870 time to evaluate : 4.551 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 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 266 ASP cc_start: 0.7759 (m-30) cc_final: 0.7494 (m-30) REVERT: E 415 GLN cc_start: 0.8823 (tt0) cc_final: 0.8530 (tt0) REVERT: L 34 ASN cc_start: 0.8894 (m-40) cc_final: 0.8687 (m-40) REVERT: P 13 ARG cc_start: 0.5804 (mtt180) cc_final: 0.5086 (mtm180) REVERT: P 63 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7714 (pt0) REVERT: Q 1 MET cc_start: 0.4753 (mmm) cc_final: 0.4535 (mtp) REVERT: Q 5 ARG cc_start: 0.7549 (mmp-170) cc_final: 0.7156 (mmp-170) REVERT: c 113 LEU cc_start: 0.8933 (mt) cc_final: 0.8711 (mt) REVERT: c 128 HIS cc_start: 0.8225 (m170) cc_final: 0.7698 (m-70) REVERT: c 168 ARG cc_start: 0.8381 (ptt-90) cc_final: 0.8165 (tmm-80) REVERT: d 121 MET cc_start: 0.7337 (mmm) cc_final: 0.6810 (mmt) REVERT: e 169 MET cc_start: 0.7418 (mmm) cc_final: 0.7142 (mmm) REVERT: e 238 GLN cc_start: 0.6440 (OUTLIER) cc_final: 0.6222 (pm20) REVERT: e 397 MET cc_start: 0.7005 (ppp) cc_final: 0.6626 (ttt) REVERT: j 1 MET cc_start: 0.2605 (ttt) cc_final: 0.2063 (tpt) REVERT: j 29 ARG cc_start: 0.6869 (ttp80) cc_final: 0.6643 (ttp80) REVERT: G 180 ARG cc_start: 0.8682 (mpp80) cc_final: 0.8387 (mtt90) REVERT: G 186 TRP cc_start: 0.8001 (m-10) cc_final: 0.7260 (m-90) REVERT: I 162 MET cc_start: 0.7439 (tpp) cc_final: 0.7071 (ttm) REVERT: I 176 GLN cc_start: 0.8365 (OUTLIER) cc_final: 0.8105 (tm-30) REVERT: I 237 GLU cc_start: 0.7997 (mp0) cc_final: 0.7793 (mp0) REVERT: I 275 LYS cc_start: 0.8803 (pttt) cc_final: 0.8235 (tmtt) REVERT: I 280 ASN cc_start: 0.8883 (m110) cc_final: 0.8652 (m-40) REVERT: I 380 LYS cc_start: 0.6285 (OUTLIER) cc_final: 0.5481 (ttpp) REVERT: J 84 ASP cc_start: 0.7955 (p0) cc_final: 0.7711 (p0) REVERT: J 85 LYS cc_start: 0.8973 (ttmt) cc_final: 0.8670 (tptt) REVERT: J 122 LYS cc_start: 0.8630 (tptm) cc_final: 0.8161 (tptp) REVERT: J 128 LYS cc_start: 0.8659 (tttt) cc_final: 0.8448 (ttpp) REVERT: N 67 LEU cc_start: 0.8005 (mt) cc_final: 0.7724 (tt) REVERT: h 292 MET cc_start: 0.8897 (mtp) cc_final: 0.8612 (ptp) REVERT: m 1 MET cc_start: 0.4824 (mmm) cc_final: 0.4479 (mmm) REVERT: m 53 MET cc_start: 0.7100 (mmt) cc_final: 0.6899 (mmp) REVERT: m 86 MET cc_start: 0.8851 (mmp) cc_final: 0.8620 (tmm) REVERT: o 67 LYS cc_start: 0.8079 (tptt) cc_final: 0.7828 (tppt) REVERT: o 423 MET cc_start: 0.8931 (mmp) cc_final: 0.8450 (ttm) REVERT: o 471 MET cc_start: 0.3720 (ttt) cc_final: 0.3420 (ttt) REVERT: o 557 ASP cc_start: 0.9174 (m-30) cc_final: 0.8937 (p0) REVERT: o 586 PHE cc_start: 0.8172 (m-80) cc_final: 0.7704 (t80) REVERT: B 236 GLN cc_start: 0.8423 (tm-30) cc_final: 0.8184 (tm-30) REVERT: B 243 GLN cc_start: 0.7956 (tt0) cc_final: 0.7422 (tm-30) REVERT: F 103 LYS cc_start: 0.8236 (mtpt) cc_final: 0.7895 (mtpt) REVERT: K 170 MET cc_start: 0.8637 (mtt) cc_final: 0.8343 (mtp) REVERT: O 85 ASP cc_start: 0.8728 (p0) cc_final: 0.8449 (p0) REVERT: O 119 LYS cc_start: 0.8303 (mttt) cc_final: 0.8075 (tptp) REVERT: O 165 MET cc_start: 0.8157 (mmt) cc_final: 0.7897 (mmt) REVERT: R 116 GLN cc_start: 0.9013 (mt0) cc_final: 0.8628 (mt0) REVERT: R 140 ARG cc_start: 0.7074 (mmm160) cc_final: 0.6836 (tpt-90) REVERT: U 16 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8483 (mp0) REVERT: b 105 GLU cc_start: 0.8088 (tp30) cc_final: 0.7822 (tp30) REVERT: b 120 GLU cc_start: 0.8976 (tp30) cc_final: 0.8608 (tp30) REVERT: f 130 VAL cc_start: 0.8965 (t) cc_final: 0.8715 (m) REVERT: n 148 LYS cc_start: 0.9085 (mtpt) cc_final: 0.8793 (mmtt) REVERT: z 148 LYS cc_start: 0.7137 (mttt) cc_final: 0.6671 (tttt) outliers start: 134 outliers final: 74 residues processed: 959 average time/residue: 0.6629 time to fit residues: 1070.9448 Evaluate side-chains 782 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 704 time to evaluate : 4.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain E residue 172 MET Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 63 GLU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain c residue 94 SER Chi-restraints excluded: chain c residue 98 ILE Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 39 ILE Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 169 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 238 GLN Chi-restraints excluded: chain e residue 246 ASN Chi-restraints excluded: chain e residue 368 CYS Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain j residue 166 TYR Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 118 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 176 GLN Chi-restraints excluded: chain I residue 295 ILE Chi-restraints excluded: chain I residue 380 LYS Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain g residue 270 ARG Chi-restraints excluded: chain g residue 342 ILE Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain i residue 12 SER Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain k residue 63 SER Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 231 LEU Chi-restraints excluded: chain k residue 291 VAL Chi-restraints excluded: chain k residue 312 SER Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain m residue 104 LEU Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 119 ASN Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 77 SER Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain K residue 178 ILE Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 143 GLN Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 158 SER Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 14 THR Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 107 GLN Chi-restraints excluded: chain b residue 131 ILE Chi-restraints excluded: chain f residue 85 LEU Chi-restraints excluded: chain f residue 116 ASP Chi-restraints excluded: chain f residue 125 CYS Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain n residue 196 LEU Chi-restraints excluded: chain z residue 170 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 305 optimal weight: 0.0030 chunk 170 optimal weight: 4.9990 chunk 457 optimal weight: 4.9990 chunk 374 optimal weight: 5.9990 chunk 151 optimal weight: 20.0000 chunk 550 optimal weight: 0.9990 chunk 594 optimal weight: 0.0970 chunk 490 optimal weight: 3.9990 chunk 545 optimal weight: 2.9990 chunk 187 optimal weight: 0.9990 chunk 441 optimal weight: 0.8980 overall best weight: 0.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 44 ASN a 166 HIS ** a 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 GLN ** e 246 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 125 GLN ** G 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 367 HIS ** m 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 115 ASN O 195 HIS ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 166 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6416 moved from start: 0.3603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 69161 Z= 0.152 Angle : 0.544 26.567 97963 Z= 0.264 Chirality : 0.037 1.900 11544 Planarity : 0.004 0.065 9033 Dihedral : 19.287 177.007 20426 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 7.29 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.70 % Favored : 94.26 % Rotamer: Outliers : 2.74 % Allowed : 14.88 % Favored : 82.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -1.09 (0.11), residues: 5437 helix: 1.06 (0.11), residues: 2332 sheet: -2.25 (0.22), residues: 465 loop : -2.18 (0.11), residues: 2640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP e 383 HIS 0.010 0.001 HIS C 81 PHE 0.026 0.001 PHE h 341 TYR 0.020 0.001 TYR e 184 ARG 0.010 0.000 ARG j 82 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 789 time to evaluate : 4.964 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 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 140 LEU cc_start: 0.4570 (OUTLIER) cc_final: 0.4293 (mt) REVERT: E 263 GLU cc_start: 0.7174 (pm20) cc_final: 0.6385 (pm20) REVERT: E 266 ASP cc_start: 0.7448 (m-30) cc_final: 0.7152 (m-30) REVERT: E 415 GLN cc_start: 0.8830 (tt0) cc_final: 0.8590 (tt0) REVERT: P 13 ARG cc_start: 0.5746 (mtt180) cc_final: 0.5022 (mtm180) REVERT: Q 5 ARG cc_start: 0.7674 (mmp-170) cc_final: 0.7215 (mmp-170) REVERT: Q 53 ASP cc_start: 0.6241 (OUTLIER) cc_final: 0.5861 (t0) REVERT: a 264 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8606 (p) REVERT: c 160 THR cc_start: 0.8699 (m) cc_final: 0.8128 (p) REVERT: c 168 ARG cc_start: 0.8272 (ptt-90) cc_final: 0.8036 (tmm-80) REVERT: d 121 MET cc_start: 0.7388 (mmm) cc_final: 0.6837 (mmt) REVERT: e 397 MET cc_start: 0.6903 (ppp) cc_final: 0.6691 (ttt) REVERT: j 1 MET cc_start: 0.2538 (ttt) cc_final: 0.2149 (tpt) REVERT: j 89 HIS cc_start: 0.7311 (m-70) cc_final: 0.6729 (m90) REVERT: j 108 ASN cc_start: 0.7975 (t0) cc_final: 0.7456 (t0) REVERT: j 190 MET cc_start: 0.6514 (mmm) cc_final: 0.5924 (mmm) REVERT: j 192 SER cc_start: 0.8359 (t) cc_final: 0.6190 (t) REVERT: p 63 GLU cc_start: 0.8654 (tp30) cc_final: 0.8126 (tp30) REVERT: G 42 GLN cc_start: 0.7695 (mp10) cc_final: 0.7263 (mp10) REVERT: G 72 GLN cc_start: 0.6825 (mt0) cc_final: 0.6371 (mt0) REVERT: G 180 ARG cc_start: 0.8716 (mpp80) cc_final: 0.8452 (mtt-85) REVERT: G 186 TRP cc_start: 0.7990 (m-10) cc_final: 0.7171 (m-90) REVERT: I 162 MET cc_start: 0.7411 (tpp) cc_final: 0.7128 (ttm) REVERT: I 275 LYS cc_start: 0.8797 (pttt) cc_final: 0.8239 (tmtt) REVERT: I 314 MET cc_start: 0.8511 (tpp) cc_final: 0.8267 (tpp) REVERT: J 85 LYS cc_start: 0.8981 (ttmt) cc_final: 0.8750 (tptt) REVERT: J 122 LYS cc_start: 0.8469 (tptm) cc_final: 0.8056 (tptp) REVERT: J 128 LYS cc_start: 0.8665 (tttt) cc_final: 0.8411 (ttpt) REVERT: J 142 CYS cc_start: 0.7804 (t) cc_final: 0.7545 (t) REVERT: N 83 CYS cc_start: 0.2525 (OUTLIER) cc_final: 0.1752 (p) REVERT: g 358 TYR cc_start: 0.6914 (t80) cc_final: 0.6690 (t80) REVERT: h 292 MET cc_start: 0.8858 (mtp) cc_final: 0.8604 (ptp) REVERT: m 1 MET cc_start: 0.4771 (mmm) cc_final: 0.4448 (mmm) REVERT: m 53 MET cc_start: 0.7071 (mmt) cc_final: 0.6859 (mmp) REVERT: m 61 PHE cc_start: 0.4757 (m-80) cc_final: 0.4293 (m-10) REVERT: m 86 MET cc_start: 0.8841 (mmp) cc_final: 0.8593 (tmm) REVERT: m 103 LYS cc_start: 0.8863 (tppt) cc_final: 0.8618 (tptp) REVERT: o 67 LYS cc_start: 0.8128 (tptt) cc_final: 0.7870 (tppt) REVERT: o 423 MET cc_start: 0.8933 (mmp) cc_final: 0.8470 (mtt) REVERT: o 586 PHE cc_start: 0.8203 (m-80) cc_final: 0.7772 (t80) REVERT: B 74 PHE cc_start: 0.7920 (t80) cc_final: 0.7500 (t80) REVERT: B 236 GLN cc_start: 0.8406 (tm-30) cc_final: 0.8050 (tm-30) REVERT: B 243 GLN cc_start: 0.7951 (tt0) cc_final: 0.7347 (tm-30) REVERT: B 255 GLN cc_start: 0.8192 (mm110) cc_final: 0.7870 (mm-40) REVERT: F 103 LYS cc_start: 0.8282 (mtpt) cc_final: 0.7882 (mtmt) REVERT: K 170 MET cc_start: 0.8656 (mtt) cc_final: 0.8359 (mtp) REVERT: O 85 ASP cc_start: 0.8688 (p0) cc_final: 0.8429 (p0) REVERT: O 119 LYS cc_start: 0.8274 (mttt) cc_final: 0.8051 (tptp) REVERT: O 165 MET cc_start: 0.8129 (mmt) cc_final: 0.7926 (mmt) REVERT: O 200 ARG cc_start: 0.7466 (mtt180) cc_final: 0.6926 (mtm-85) REVERT: R 116 GLN cc_start: 0.9049 (mt0) cc_final: 0.8741 (mt0) REVERT: U 15 GLN cc_start: 0.8224 (tt0) cc_final: 0.8011 (tp40) REVERT: U 16 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8483 (mp0) REVERT: U 53 GLN cc_start: 0.8428 (mt0) cc_final: 0.8208 (mp10) REVERT: b 105 GLU cc_start: 0.8148 (tp30) cc_final: 0.7916 (tp30) REVERT: b 120 GLU cc_start: 0.8964 (tp30) cc_final: 0.8564 (tp30) REVERT: n 148 LYS cc_start: 0.9076 (mtpt) cc_final: 0.8732 (mmtt) REVERT: z 148 LYS cc_start: 0.7148 (mttt) cc_final: 0.6649 (tttt) outliers start: 132 outliers final: 78 residues processed: 880 average time/residue: 0.7017 time to fit residues: 1057.3089 Evaluate side-chains 764 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 682 time to evaluate : 4.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain C residue 139 SER Chi-restraints excluded: chain E residue 140 LEU Chi-restraints excluded: chain E residue 225 VAL Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 337 SER Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 40 LYS Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 53 ASP Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 89 ASP Chi-restraints excluded: chain c residue 98 ILE Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain c residue 105 ILE Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 39 ILE Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 213 LEU Chi-restraints excluded: chain e residue 245 HIS Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 80 VAL Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain j residue 166 TYR Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 207 GLU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 295 ILE Chi-restraints excluded: chain N residue 49 ASP Chi-restraints excluded: chain N residue 83 CYS Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain g residue 270 ARG Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 63 SER Chi-restraints excluded: chain k residue 110 ILE Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 250 MET Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain k residue 323 HIS Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 178 ILE Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain O residue 226 LEU Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain f residue 149 GLU Chi-restraints excluded: chain z residue 170 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 543 optimal weight: 2.9990 chunk 413 optimal weight: 4.9990 chunk 285 optimal weight: 2.9990 chunk 60 optimal weight: 30.0000 chunk 262 optimal weight: 10.0000 chunk 369 optimal weight: 4.9990 chunk 552 optimal weight: 1.9990 chunk 584 optimal weight: 9.9990 chunk 288 optimal weight: 6.9990 chunk 523 optimal weight: 8.9990 chunk 157 optimal weight: 3.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS E 356 GLN E 359 HIS E 360 GLN E 415 GLN L 100 HIS a 228 ASN a 314 GLN c 63 GLN d 102 HIS d 117 HIS d 135 GLN e 317 GLN p 68 ASN p 125 GLN ** G 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 125 HIS ** g 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 384 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 15 ASN ** m 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 139 GLN K 149 HIS ** K 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 195 HIS ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 136 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6760 moved from start: 0.5036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.093 69161 Z= 0.319 Angle : 0.698 26.465 97963 Z= 0.347 Chirality : 0.043 1.902 11544 Planarity : 0.005 0.076 9033 Dihedral : 19.594 178.641 20426 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.31 % Favored : 93.69 % Rotamer: Outliers : 3.40 % Allowed : 15.44 % Favored : 81.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.11), residues: 5437 helix: 0.94 (0.11), residues: 2347 sheet: -1.84 (0.23), residues: 461 loop : -1.89 (0.12), residues: 2629 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP n 177 HIS 0.012 0.002 HIS B 79 PHE 0.028 0.002 PHE i 37 TYR 0.025 0.002 TYR Q 38 ARG 0.013 0.001 ARG k 213 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 885 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 721 time to evaluate : 4.581 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 211 ASN cc_start: 0.7990 (t0) cc_final: 0.7786 (t0) REVERT: E 273 ASN cc_start: 0.8329 (m-40) cc_final: 0.7980 (m110) REVERT: E 415 GLN cc_start: 0.8974 (tt0) cc_final: 0.8704 (tt0) REVERT: P 88 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7522 (mm-30) REVERT: Q 5 ARG cc_start: 0.7747 (mmp-170) cc_final: 0.7483 (mmm160) REVERT: c 3 MET cc_start: 0.5086 (mtp) cc_final: 0.4876 (mtp) REVERT: c 42 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7237 (pm20) REVERT: c 160 THR cc_start: 0.9109 (m) cc_final: 0.8632 (p) REVERT: d 121 MET cc_start: 0.7737 (mmm) cc_final: 0.7204 (mmt) REVERT: e 392 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7111 (pp20) REVERT: j 29 ARG cc_start: 0.6938 (ttp80) cc_final: 0.6691 (ttp80) REVERT: j 108 ASN cc_start: 0.8444 (t0) cc_final: 0.8214 (t0) REVERT: j 190 MET cc_start: 0.6969 (mmm) cc_final: 0.6541 (mmm) REVERT: p 62 GLU cc_start: 0.8276 (tp30) cc_final: 0.7175 (tp30) REVERT: G 180 ARG cc_start: 0.8879 (mpp80) cc_final: 0.8503 (mtt90) REVERT: G 186 TRP cc_start: 0.8065 (m-10) cc_final: 0.7405 (m-90) REVERT: I 76 LYS cc_start: 0.8582 (mmtm) cc_final: 0.8288 (mmtm) REVERT: I 275 LYS cc_start: 0.8833 (pttt) cc_final: 0.8433 (tmtt) REVERT: I 314 MET cc_start: 0.8645 (tpp) cc_final: 0.8419 (tpp) REVERT: J 84 ASP cc_start: 0.7919 (p0) cc_final: 0.7586 (p0) REVERT: N 47 TYR cc_start: 0.8551 (m-80) cc_final: 0.8296 (m-80) REVERT: N 83 CYS cc_start: 0.2044 (OUTLIER) cc_final: 0.1203 (p) REVERT: g 278 LYS cc_start: 0.8688 (mmmt) cc_final: 0.8353 (tppt) REVERT: g 319 ARG cc_start: 0.7137 (tmt-80) cc_final: 0.6823 (mpt-90) REVERT: g 358 TYR cc_start: 0.7008 (t80) cc_final: 0.6718 (t80) REVERT: h 292 MET cc_start: 0.8880 (mtp) cc_final: 0.8622 (ptp) REVERT: h 369 ASN cc_start: 0.9246 (t0) cc_final: 0.8971 (m110) REVERT: m 1 MET cc_start: 0.4809 (mmm) cc_final: 0.4538 (mmm) REVERT: m 52 MET cc_start: 0.7125 (tpp) cc_final: 0.6924 (tpp) REVERT: m 61 PHE cc_start: 0.4945 (m-80) cc_final: 0.4452 (m-10) REVERT: m 86 MET cc_start: 0.8868 (mmp) cc_final: 0.8587 (tmm) REVERT: o 67 LYS cc_start: 0.8420 (tptt) cc_final: 0.7959 (tppt) REVERT: o 141 MET cc_start: 0.6410 (mmm) cc_final: 0.5673 (mmm) REVERT: o 423 MET cc_start: 0.8948 (mmp) cc_final: 0.8595 (ptt) REVERT: o 437 GLN cc_start: 0.8100 (mt0) cc_final: 0.7721 (mp10) REVERT: o 494 GLN cc_start: 0.8522 (mt0) cc_final: 0.7896 (pt0) REVERT: o 514 GLN cc_start: 0.9514 (tp40) cc_final: 0.9035 (mp10) REVERT: B 74 PHE cc_start: 0.8363 (t80) cc_final: 0.8157 (t80) REVERT: B 231 SER cc_start: 0.9181 (t) cc_final: 0.8961 (m) REVERT: B 236 GLN cc_start: 0.8547 (tm-30) cc_final: 0.8169 (tm-30) REVERT: B 255 GLN cc_start: 0.8319 (mm110) cc_final: 0.7961 (mm-40) REVERT: F 103 LYS cc_start: 0.8549 (mtpt) cc_final: 0.8119 (mtpp) REVERT: K 121 ARG cc_start: 0.7632 (mmp-170) cc_final: 0.7340 (mmp-170) REVERT: K 195 ARG cc_start: 0.6629 (mmm-85) cc_final: 0.6270 (mmm-85) REVERT: O 124 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8628 (tt) REVERT: O 160 ASP cc_start: 0.8584 (m-30) cc_final: 0.8382 (m-30) REVERT: O 165 MET cc_start: 0.8349 (mmt) cc_final: 0.8141 (mmm) REVERT: O 200 ARG cc_start: 0.8162 (mtt180) cc_final: 0.7434 (mtm-85) REVERT: R 79 GLN cc_start: 0.8907 (tt0) cc_final: 0.8492 (tt0) REVERT: U 1 MET cc_start: 0.2942 (mmt) cc_final: 0.1806 (mpp) REVERT: U 32 MET cc_start: 0.8926 (mmm) cc_final: 0.8646 (mtp) REVERT: U 44 TYR cc_start: 0.7884 (m-80) cc_final: 0.7672 (m-80) REVERT: b 105 GLU cc_start: 0.8225 (tp30) cc_final: 0.7997 (tp30) REVERT: b 116 LYS cc_start: 0.9285 (tptp) cc_final: 0.8996 (tppt) REVERT: b 120 GLU cc_start: 0.8993 (tp30) cc_final: 0.8717 (tp30) REVERT: f 84 MET cc_start: 0.8304 (mmt) cc_final: 0.7987 (mmt) REVERT: n 143 TYR cc_start: 0.8079 (t80) cc_final: 0.7805 (t80) REVERT: z 97 LEU cc_start: 0.7664 (mt) cc_final: 0.7349 (mm) REVERT: z 148 LYS cc_start: 0.7010 (mttt) cc_final: 0.6476 (tttt) outliers start: 164 outliers final: 113 residues processed: 828 average time/residue: 0.6375 time to fit residues: 902.2672 Evaluate side-chains 727 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 610 time to evaluate : 4.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain E residue 172 MET Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 337 SER Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain L residue 66 PHE Chi-restraints excluded: chain L residue 101 ASN Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 110 LEU Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 31 THR Chi-restraints excluded: chain Q residue 34 VAL Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain a residue 345 LEU Chi-restraints excluded: chain c residue 42 GLU Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 89 ASP Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 121 GLU Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 39 ILE Chi-restraints excluded: chain d residue 70 LEU Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 213 LEU Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 80 VAL Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain j residue 196 ILE Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 107 ILE Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 112 THR Chi-restraints excluded: chain G residue 114 THR Chi-restraints excluded: chain G residue 118 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 207 GLU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain J residue 184 ILE Chi-restraints excluded: chain N residue 83 CYS Chi-restraints excluded: chain N residue 92 VAL Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain g residue 192 THR Chi-restraints excluded: chain g residue 270 ARG Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 289 PHE Chi-restraints excluded: chain i residue 12 SER Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain k residue 110 ILE Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain k residue 292 GLU Chi-restraints excluded: chain k residue 312 SER Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 25 THR Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain K residue 178 ILE Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 158 SER Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 31 THR Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 14 THR Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 131 ILE Chi-restraints excluded: chain f residue 85 LEU Chi-restraints excluded: chain f residue 125 CYS Chi-restraints excluded: chain f residue 173 LEU Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 196 LEU Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 189 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 487 optimal weight: 0.8980 chunk 331 optimal weight: 0.6980 chunk 8 optimal weight: 9.9990 chunk 435 optimal weight: 3.9990 chunk 241 optimal weight: 9.9990 chunk 499 optimal weight: 0.9980 chunk 404 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 298 optimal weight: 0.1980 chunk 524 optimal weight: 0.5980 chunk 147 optimal weight: 7.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 415 GLN L 101 ASN L 106 HIS Q 44 ASN G 96 ASN G 113 GLN ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 15 ASN ** m 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 72 GLN ** K 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 166 GLN z 211 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6666 moved from start: 0.5030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 69161 Z= 0.146 Angle : 0.553 26.544 97963 Z= 0.270 Chirality : 0.038 1.900 11544 Planarity : 0.004 0.077 9033 Dihedral : 19.465 177.117 20424 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.91 % Favored : 95.09 % Rotamer: Outliers : 2.41 % Allowed : 17.43 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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 (0.12), residues: 5437 helix: 1.23 (0.11), residues: 2355 sheet: -1.59 (0.24), residues: 470 loop : -1.71 (0.12), residues: 2612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP p 56 HIS 0.006 0.001 HIS k 124 PHE 0.024 0.001 PHE g 78 TYR 0.022 0.001 TYR G 64 ARG 0.018 0.000 ARG C 65 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 811 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 695 time to evaluate : 4.553 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 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 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: E 140 LEU cc_start: 0.5321 (OUTLIER) cc_final: 0.5115 (mm) REVERT: E 273 ASN cc_start: 0.8238 (m-40) cc_final: 0.7852 (m110) REVERT: L 118 LEU cc_start: 0.7786 (mt) cc_final: 0.7517 (mt) REVERT: P 88 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7840 (mm-30) REVERT: Q 32 ARG cc_start: 0.7265 (mtt-85) cc_final: 0.6780 (mtm-85) REVERT: a 264 THR cc_start: 0.8981 (OUTLIER) cc_final: 0.8754 (p) REVERT: c 30 MET cc_start: 0.8415 (tmm) cc_final: 0.7539 (ttp) REVERT: c 65 MET cc_start: 0.8118 (OUTLIER) cc_final: 0.7736 (mmm) REVERT: c 160 THR cc_start: 0.9077 (m) cc_final: 0.8621 (p) REVERT: d 121 MET cc_start: 0.7697 (mmm) cc_final: 0.7115 (mmt) REVERT: e 266 VAL cc_start: 0.6391 (OUTLIER) cc_final: 0.6132 (t) REVERT: e 397 MET cc_start: 0.7105 (ppp) cc_final: 0.6765 (ttt) REVERT: j 1 MET cc_start: 0.2905 (ttt) cc_final: 0.2054 (tpt) REVERT: j 89 HIS cc_start: 0.7450 (m-70) cc_final: 0.6879 (m90) REVERT: j 108 ASN cc_start: 0.8413 (t0) cc_final: 0.8192 (t0) REVERT: j 190 MET cc_start: 0.6579 (mmm) cc_final: 0.6250 (mmm) REVERT: j 192 SER cc_start: 0.8912 (m) cc_final: 0.8172 (t) REVERT: G 180 ARG cc_start: 0.8864 (mpp80) cc_final: 0.8481 (mtt90) REVERT: G 186 TRP cc_start: 0.8050 (m-10) cc_final: 0.7276 (m-10) REVERT: I 162 MET cc_start: 0.7345 (ttm) cc_final: 0.6843 (ttm) REVERT: I 204 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7262 (pt0) REVERT: I 275 LYS cc_start: 0.8798 (pttt) cc_final: 0.8424 (tmtt) REVERT: I 314 MET cc_start: 0.8563 (tpp) cc_final: 0.8158 (tpp) REVERT: J 84 ASP cc_start: 0.7686 (p0) cc_final: 0.7442 (p0) REVERT: N 39 LYS cc_start: 0.8492 (OUTLIER) cc_final: 0.7987 (tptp) REVERT: g 358 TYR cc_start: 0.7103 (t80) cc_final: 0.6810 (t80) REVERT: h 342 MET cc_start: 0.8402 (mmm) cc_final: 0.7830 (mmt) REVERT: h 369 ASN cc_start: 0.9218 (t0) cc_final: 0.8937 (m-40) REVERT: h 385 PHE cc_start: 0.5937 (m-80) cc_final: 0.5685 (m-10) REVERT: m 1 MET cc_start: 0.4736 (mmm) cc_final: 0.4493 (mmm) REVERT: m 53 MET cc_start: 0.7612 (mmt) cc_final: 0.7394 (mmp) REVERT: m 61 PHE cc_start: 0.4931 (m-80) cc_final: 0.4279 (m-10) REVERT: m 86 MET cc_start: 0.8870 (mmp) cc_final: 0.8632 (tmm) REVERT: o 141 MET cc_start: 0.6334 (mmm) cc_final: 0.5797 (mmm) REVERT: o 423 MET cc_start: 0.8987 (mmp) cc_final: 0.8583 (mtt) REVERT: B 74 PHE cc_start: 0.8092 (t80) cc_final: 0.7831 (t80) REVERT: B 143 LEU cc_start: 0.8603 (pp) cc_final: 0.8267 (tp) REVERT: B 231 SER cc_start: 0.9119 (t) cc_final: 0.8846 (m) REVERT: B 236 GLN cc_start: 0.8484 (tm-30) cc_final: 0.8093 (tm-30) REVERT: B 243 GLN cc_start: 0.8035 (tt0) cc_final: 0.7618 (tm-30) REVERT: B 255 GLN cc_start: 0.8364 (mm110) cc_final: 0.8014 (mm-40) REVERT: F 1 MET cc_start: 0.5930 (tmm) cc_final: 0.4760 (tmm) REVERT: F 80 GLU cc_start: 0.7582 (pp20) cc_final: 0.7253 (pp20) REVERT: F 103 LYS cc_start: 0.8427 (mtpt) cc_final: 0.8016 (mtpt) REVERT: K 121 ARG cc_start: 0.7619 (mmp-170) cc_final: 0.7372 (mmp-170) REVERT: K 196 ARG cc_start: 0.6555 (mmm160) cc_final: 0.5861 (mmp-170) REVERT: O 200 ARG cc_start: 0.7909 (mtt180) cc_final: 0.7305 (mtm-85) REVERT: U 1 MET cc_start: 0.2826 (mmt) cc_final: 0.1838 (mpp) REVERT: U 32 MET cc_start: 0.8904 (mmm) cc_final: 0.8604 (mtp) REVERT: U 66 MET cc_start: 0.8592 (mtt) cc_final: 0.8106 (mtt) REVERT: b 116 LYS cc_start: 0.9280 (tptp) cc_final: 0.9036 (tppt) REVERT: b 120 GLU cc_start: 0.8978 (tp30) cc_final: 0.8717 (tp30) REVERT: f 84 MET cc_start: 0.8307 (mmt) cc_final: 0.7861 (mmt) REVERT: f 160 ASP cc_start: 0.7048 (OUTLIER) cc_final: 0.6123 (m-30) REVERT: z 97 LEU cc_start: 0.7658 (mt) cc_final: 0.7347 (mm) REVERT: z 148 LYS cc_start: 0.6820 (mttt) cc_final: 0.6260 (tttt) outliers start: 116 outliers final: 68 residues processed: 778 average time/residue: 0.6224 time to fit residues: 829.8997 Evaluate side-chains 691 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 616 time to evaluate : 4.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain E residue 140 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 337 SER Chi-restraints excluded: chain E residue 375 GLU Chi-restraints excluded: chain L residue 101 ASN Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain a residue 245 HIS Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 65 MET Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 39 ILE Chi-restraints excluded: chain d residue 70 LEU Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 213 LEU Chi-restraints excluded: chain e residue 266 VAL Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain J residue 184 ILE Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 39 LYS Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain g residue 290 TYR Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 289 PHE Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain m residue 15 ASN Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 83 SER Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 178 ILE Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain z residue 170 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 196 optimal weight: 5.9990 chunk 526 optimal weight: 2.9990 chunk 115 optimal weight: 5.9990 chunk 343 optimal weight: 4.9990 chunk 144 optimal weight: 9.9990 chunk 585 optimal weight: 30.0000 chunk 485 optimal weight: 0.8980 chunk 271 optimal weight: 0.2980 chunk 48 optimal weight: 7.9990 chunk 193 optimal weight: 7.9990 chunk 307 optimal weight: 9.9990 overall best weight: 3.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 356 GLN c 59 ASN e 317 GLN ** G 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 301 GLN g 325 GLN ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 75 ASN ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6804 moved from start: 0.5568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 69161 Z= 0.268 Angle : 0.628 26.381 97963 Z= 0.309 Chirality : 0.041 1.904 11544 Planarity : 0.004 0.062 9033 Dihedral : 19.526 178.708 20424 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.12 % Favored : 93.88 % Rotamer: Outliers : 3.30 % Allowed : 17.16 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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 (0.12), residues: 5437 helix: 1.15 (0.11), residues: 2362 sheet: -1.39 (0.24), residues: 481 loop : -1.67 (0.12), residues: 2594 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP e 383 HIS 0.010 0.001 HIS j 145 PHE 0.024 0.002 PHE g 78 TYR 0.036 0.002 TYR n 143 ARG 0.011 0.001 ARG U 24 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 808 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 649 time to evaluate : 4.573 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 119 ILE cc_start: 0.8085 (mm) cc_final: 0.7758 (mm) REVERT: E 140 LEU cc_start: 0.5514 (OUTLIER) cc_final: 0.5269 (mm) REVERT: E 263 GLU cc_start: 0.7307 (pm20) cc_final: 0.6270 (pm20) REVERT: E 266 ASP cc_start: 0.7763 (m-30) cc_final: 0.7415 (m-30) REVERT: E 273 ASN cc_start: 0.8370 (m-40) cc_final: 0.7972 (m110) REVERT: E 364 ASP cc_start: 0.8888 (OUTLIER) cc_final: 0.8653 (m-30) REVERT: E 415 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8633 (tt0) REVERT: P 88 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7969 (mm-30) REVERT: Q 32 ARG cc_start: 0.7355 (mtt-85) cc_final: 0.6922 (mtm-85) REVERT: a 217 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8431 (mpp) REVERT: a 270 MET cc_start: 0.8589 (ttp) cc_final: 0.8265 (tmm) REVERT: c 65 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.7981 (mmm) REVERT: c 115 ARG cc_start: 0.7980 (mpt90) cc_final: 0.7772 (mpt180) REVERT: d 116 LEU cc_start: 0.9279 (mt) cc_final: 0.8644 (tt) REVERT: d 121 MET cc_start: 0.7807 (mmm) cc_final: 0.7192 (mmt) REVERT: e 266 VAL cc_start: 0.6343 (OUTLIER) cc_final: 0.6126 (t) REVERT: e 397 MET cc_start: 0.7331 (ppp) cc_final: 0.7055 (ttt) REVERT: j 1 MET cc_start: 0.3561 (ttt) cc_final: 0.3047 (tpt) REVERT: j 108 ASN cc_start: 0.8599 (t0) cc_final: 0.8386 (t0) REVERT: p 62 GLU cc_start: 0.8656 (tp30) cc_final: 0.8237 (tp30) REVERT: G 180 ARG cc_start: 0.8889 (mpp80) cc_final: 0.8498 (mtt90) REVERT: G 186 TRP cc_start: 0.8094 (m-10) cc_final: 0.7362 (m-10) REVERT: I 76 LYS cc_start: 0.8581 (mmtm) cc_final: 0.8239 (mmtm) REVERT: I 162 MET cc_start: 0.7489 (ttm) cc_final: 0.6959 (ttm) REVERT: I 204 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7632 (pt0) REVERT: I 273 GLN cc_start: 0.8860 (pm20) cc_final: 0.8518 (pm20) REVERT: I 275 LYS cc_start: 0.8822 (pttt) cc_final: 0.8593 (tptp) REVERT: J 84 ASP cc_start: 0.7682 (p0) cc_final: 0.7440 (p0) REVERT: N 74 GLU cc_start: 0.9219 (mm-30) cc_final: 0.8950 (pp20) REVERT: g 358 TYR cc_start: 0.7120 (t80) cc_final: 0.6858 (t80) REVERT: h 369 ASN cc_start: 0.9238 (t0) cc_final: 0.8986 (m110) REVERT: m 1 MET cc_start: 0.4770 (mmm) cc_final: 0.4526 (mmm) REVERT: m 61 PHE cc_start: 0.4690 (m-80) cc_final: 0.3898 (m-10) REVERT: m 86 MET cc_start: 0.8915 (mmp) cc_final: 0.8624 (tmm) REVERT: o 67 LYS cc_start: 0.8364 (tptt) cc_final: 0.8091 (tppt) REVERT: o 141 MET cc_start: 0.6529 (mmm) cc_final: 0.6287 (mmm) REVERT: o 423 MET cc_start: 0.8976 (mmp) cc_final: 0.8560 (mtt) REVERT: B 143 LEU cc_start: 0.8703 (pp) cc_final: 0.8372 (tp) REVERT: B 236 GLN cc_start: 0.8555 (tm-30) cc_final: 0.8164 (tm-30) REVERT: B 243 GLN cc_start: 0.8002 (tt0) cc_final: 0.7578 (tm-30) REVERT: B 255 GLN cc_start: 0.8412 (mm110) cc_final: 0.8051 (mm-40) REVERT: F 1 MET cc_start: 0.6283 (tmm) cc_final: 0.5934 (tmm) REVERT: F 80 GLU cc_start: 0.7676 (pp20) cc_final: 0.7339 (pp20) REVERT: F 103 LYS cc_start: 0.8508 (mtpt) cc_final: 0.8274 (mtpt) REVERT: K 121 ARG cc_start: 0.7812 (mmp-170) cc_final: 0.7499 (mmp-170) REVERT: K 196 ARG cc_start: 0.6886 (mmm160) cc_final: 0.5694 (mmp-170) REVERT: O 200 ARG cc_start: 0.8197 (mtt180) cc_final: 0.7492 (mtm-85) REVERT: R 79 GLN cc_start: 0.8906 (tt0) cc_final: 0.8624 (tt0) REVERT: U 1 MET cc_start: 0.3601 (mmt) cc_final: 0.2789 (mpp) REVERT: U 24 ARG cc_start: 0.8140 (mtm110) cc_final: 0.7854 (mtp-110) REVERT: U 32 MET cc_start: 0.8910 (mmm) cc_final: 0.8669 (mtp) REVERT: U 57 TYR cc_start: 0.8295 (t80) cc_final: 0.8092 (t80) REVERT: U 66 MET cc_start: 0.8549 (mtt) cc_final: 0.8125 (mtt) REVERT: b 107 GLN cc_start: 0.8711 (tp40) cc_final: 0.8483 (mm110) REVERT: b 116 LYS cc_start: 0.9325 (tptp) cc_final: 0.9104 (tppt) REVERT: b 120 GLU cc_start: 0.8983 (tp30) cc_final: 0.8751 (tp30) REVERT: f 84 MET cc_start: 0.8387 (mmt) cc_final: 0.8013 (mmt) REVERT: f 160 ASP cc_start: 0.7186 (OUTLIER) cc_final: 0.5787 (m-30) REVERT: n 143 TYR cc_start: 0.8161 (t80) cc_final: 0.7851 (t80) REVERT: z 97 LEU cc_start: 0.7634 (mt) cc_final: 0.7295 (mm) REVERT: z 148 LYS cc_start: 0.6803 (mttt) cc_final: 0.6255 (tttt) outliers start: 159 outliers final: 112 residues processed: 753 average time/residue: 0.6256 time to fit residues: 813.5237 Evaluate side-chains 723 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 603 time to evaluate : 4.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 89 ASP Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain E residue 140 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 337 SER Chi-restraints excluded: chain E residue 364 ASP Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain L residue 66 PHE Chi-restraints excluded: chain L residue 101 ASN Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 14 VAL Chi-restraints excluded: chain Q residue 31 THR Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 217 MET Chi-restraints excluded: chain a residue 245 HIS Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain a residue 345 LEU Chi-restraints excluded: chain c residue 13 LEU Chi-restraints excluded: chain c residue 65 MET Chi-restraints excluded: chain c residue 71 THR Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 98 ILE Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 70 LEU Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 266 VAL Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 107 ILE Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 118 VAL Chi-restraints excluded: chain G residue 137 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 358 GLU Chi-restraints excluded: chain J residue 184 ILE Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 62 ILE Chi-restraints excluded: chain g residue 209 TRP Chi-restraints excluded: chain g residue 270 ARG Chi-restraints excluded: chain g residue 290 TYR Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 289 PHE Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 59 THR Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 173 VAL Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain m residue 15 ASN Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 158 SER Chi-restraints excluded: chain O residue 186 ILE Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain U residue 27 ASN Chi-restraints excluded: chain U residue 31 THR Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 131 ILE Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 196 LEU Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 189 VAL Chi-restraints excluded: chain z residue 217 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 564 optimal weight: 6.9990 chunk 65 optimal weight: 10.0000 chunk 333 optimal weight: 4.9990 chunk 427 optimal weight: 0.9980 chunk 331 optimal weight: 2.9990 chunk 492 optimal weight: 5.9990 chunk 326 optimal weight: 3.9990 chunk 583 optimal weight: 0.0070 chunk 364 optimal weight: 7.9990 chunk 355 optimal weight: 8.9990 chunk 269 optimal weight: 0.0170 overall best weight: 1.6040 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 101 ASN d 102 HIS G 113 GLN ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6768 moved from start: 0.5691 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 69161 Z= 0.175 Angle : 0.576 26.453 97963 Z= 0.281 Chirality : 0.039 1.902 11544 Planarity : 0.004 0.065 9033 Dihedral : 19.502 177.534 20424 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 9.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 2.70 % Allowed : 18.07 % Favored : 79.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -0.39 (0.12), residues: 5437 helix: 1.28 (0.11), residues: 2368 sheet: -1.25 (0.24), residues: 480 loop : -1.57 (0.12), residues: 2589 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP e 383 HIS 0.006 0.001 HIS C 72 PHE 0.024 0.001 PHE g 78 TYR 0.028 0.001 TYR n 143 ARG 0.010 0.000 ARG j 25 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 787 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 657 time to evaluate : 4.506 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 119 ILE cc_start: 0.8084 (mm) cc_final: 0.7830 (mm) REVERT: E 140 LEU cc_start: 0.5528 (OUTLIER) cc_final: 0.5261 (mm) REVERT: E 185 MET cc_start: 0.4198 (mmp) cc_final: 0.2640 (tpt) REVERT: E 263 GLU cc_start: 0.7217 (pm20) cc_final: 0.6213 (pm20) REVERT: E 266 ASP cc_start: 0.7697 (m-30) cc_final: 0.7282 (m-30) REVERT: E 273 ASN cc_start: 0.8368 (m-40) cc_final: 0.7931 (m110) REVERT: E 364 ASP cc_start: 0.8889 (OUTLIER) cc_final: 0.8655 (m-30) REVERT: E 415 GLN cc_start: 0.8822 (OUTLIER) cc_final: 0.8604 (tt0) REVERT: Q 32 ARG cc_start: 0.7366 (mtt-85) cc_final: 0.6973 (mtm-85) REVERT: a 217 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.8456 (mpp) REVERT: c 14 GLN cc_start: 0.8492 (tm-30) cc_final: 0.7889 (tm-30) REVERT: c 65 MET cc_start: 0.8227 (OUTLIER) cc_final: 0.7907 (mmm) REVERT: c 160 THR cc_start: 0.9088 (m) cc_final: 0.8606 (p) REVERT: d 116 LEU cc_start: 0.9303 (mt) cc_final: 0.8599 (tt) REVERT: d 121 MET cc_start: 0.7734 (mmm) cc_final: 0.7106 (mmt) REVERT: e 266 VAL cc_start: 0.6426 (OUTLIER) cc_final: 0.6186 (t) REVERT: j 1 MET cc_start: 0.3276 (ttt) cc_final: 0.3019 (tpt) REVERT: j 89 HIS cc_start: 0.7519 (m-70) cc_final: 0.6984 (m90) REVERT: j 108 ASN cc_start: 0.8608 (t0) cc_final: 0.8406 (t0) REVERT: p 71 ARG cc_start: 0.8838 (OUTLIER) cc_final: 0.8579 (ttp-110) REVERT: G 180 ARG cc_start: 0.8874 (mpp80) cc_final: 0.8486 (mtt90) REVERT: G 186 TRP cc_start: 0.8069 (m-10) cc_final: 0.7354 (m-10) REVERT: G 233 ASN cc_start: 0.7928 (m-40) cc_final: 0.7328 (p0) REVERT: I 76 LYS cc_start: 0.8613 (mmtm) cc_final: 0.8276 (mmtm) REVERT: I 129 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8903 (mm-30) REVERT: I 162 MET cc_start: 0.7383 (ttm) cc_final: 0.6897 (ttm) REVERT: I 273 GLN cc_start: 0.8894 (pm20) cc_final: 0.8529 (pm20) REVERT: I 314 MET cc_start: 0.8518 (tpp) cc_final: 0.8318 (tpp) REVERT: J 84 ASP cc_start: 0.7822 (p0) cc_final: 0.7435 (p0) REVERT: h 295 TRP cc_start: 0.7802 (m100) cc_final: 0.7415 (m100) REVERT: h 327 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8200 (ptpp) REVERT: h 342 MET cc_start: 0.8378 (mmm) cc_final: 0.7897 (mmt) REVERT: h 351 LYS cc_start: 0.7434 (mmtm) cc_final: 0.7134 (mmtm) REVERT: h 369 ASN cc_start: 0.9265 (t0) cc_final: 0.8971 (m-40) REVERT: h 379 LYS cc_start: 0.8664 (ptpp) cc_final: 0.8449 (ptpp) REVERT: m 1 MET cc_start: 0.4789 (mmm) cc_final: 0.4521 (mmm) REVERT: m 86 MET cc_start: 0.8919 (mmp) cc_final: 0.8636 (tmm) REVERT: o 67 LYS cc_start: 0.8346 (tptt) cc_final: 0.8051 (tppt) REVERT: o 141 MET cc_start: 0.6633 (mmm) cc_final: 0.6415 (mmm) REVERT: o 423 MET cc_start: 0.8972 (mmp) cc_final: 0.8562 (mtt) REVERT: o 586 PHE cc_start: 0.8207 (m-80) cc_final: 0.7775 (t80) REVERT: B 143 LEU cc_start: 0.8696 (pp) cc_final: 0.8383 (tp) REVERT: B 169 PRO cc_start: 0.8352 (Cg_exo) cc_final: 0.8117 (Cg_endo) REVERT: B 236 GLN cc_start: 0.8525 (tm-30) cc_final: 0.8145 (tm-30) REVERT: B 243 GLN cc_start: 0.8000 (tt0) cc_final: 0.7598 (tm-30) REVERT: B 255 GLN cc_start: 0.8430 (mm110) cc_final: 0.8121 (mm-40) REVERT: F 1 MET cc_start: 0.6391 (tmm) cc_final: 0.6106 (tmm) REVERT: F 80 GLU cc_start: 0.7669 (pp20) cc_final: 0.7283 (pp20) REVERT: F 87 ASP cc_start: 0.7544 (m-30) cc_final: 0.7339 (m-30) REVERT: F 103 LYS cc_start: 0.8519 (mtpt) cc_final: 0.8230 (mtpt) REVERT: O 200 ARG cc_start: 0.8153 (mtt180) cc_final: 0.7469 (mtm-85) REVERT: U 1 MET cc_start: 0.3816 (mmt) cc_final: 0.3283 (mpp) REVERT: U 24 ARG cc_start: 0.8169 (mtm110) cc_final: 0.7869 (mtp-110) REVERT: U 32 MET cc_start: 0.8830 (mmm) cc_final: 0.8507 (mtp) REVERT: U 66 MET cc_start: 0.8542 (mtt) cc_final: 0.8140 (mtt) REVERT: b 107 GLN cc_start: 0.8758 (tp40) cc_final: 0.8522 (mm110) REVERT: b 116 LYS cc_start: 0.9321 (tptp) cc_final: 0.9095 (tppt) REVERT: b 120 GLU cc_start: 0.8960 (tp30) cc_final: 0.8740 (tp30) REVERT: f 84 MET cc_start: 0.8420 (mmt) cc_final: 0.8107 (mmt) REVERT: f 160 ASP cc_start: 0.6970 (OUTLIER) cc_final: 0.5712 (m-30) REVERT: n 143 TYR cc_start: 0.8080 (t80) cc_final: 0.7814 (t80) REVERT: z 97 LEU cc_start: 0.7606 (mt) cc_final: 0.7256 (mm) REVERT: z 148 LYS cc_start: 0.6720 (mttt) cc_final: 0.6045 (tttt) outliers start: 130 outliers final: 95 residues processed: 749 average time/residue: 0.6223 time to fit residues: 802.7657 Evaluate side-chains 717 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 613 time to evaluate : 4.480 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain E residue 140 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 337 SER Chi-restraints excluded: chain E residue 364 ASP Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain L residue 101 ASN Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 217 MET Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 65 MET Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 39 ILE Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 266 VAL Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 73 PHE Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 71 ARG Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 137 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 358 GLU Chi-restraints excluded: chain J residue 184 ILE Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain g residue 270 ARG Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 289 PHE Chi-restraints excluded: chain h residue 327 LYS Chi-restraints excluded: chain i residue 12 SER Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 165 ILE Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain k residue 311 ILE Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain U residue 27 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 217 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 360 optimal weight: 0.6980 chunk 232 optimal weight: 5.9990 chunk 348 optimal weight: 0.9990 chunk 175 optimal weight: 8.9990 chunk 114 optimal weight: 6.9990 chunk 112 optimal weight: 7.9990 chunk 370 optimal weight: 8.9990 chunk 397 optimal weight: 8.9990 chunk 288 optimal weight: 5.9990 chunk 54 optimal weight: 20.0000 chunk 458 optimal weight: 0.7980 overall best weight: 2.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 34 ASN L 103 GLN ** e 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 61 GLN ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 75 HIS ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 15 ASN F 92 ASN ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6848 moved from start: 0.6084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 69161 Z= 0.258 Angle : 0.633 26.320 97963 Z= 0.311 Chirality : 0.041 1.905 11544 Planarity : 0.004 0.064 9033 Dihedral : 19.573 178.027 20424 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.16 % Favored : 93.84 % Rotamer: Outliers : 2.84 % Allowed : 18.53 % Favored : 78.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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 (0.12), residues: 5437 helix: 1.18 (0.11), residues: 2374 sheet: -1.19 (0.24), residues: 485 loop : -1.56 (0.12), residues: 2578 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP e 383 HIS 0.015 0.001 HIS L 100 PHE 0.022 0.002 PHE g 78 TYR 0.030 0.002 TYR n 143 ARG 0.023 0.001 ARG c 114 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 759 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 622 time to evaluate : 4.571 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 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 REVERT: E 273 ASN cc_start: 0.8472 (m-40) cc_final: 0.8104 (m110) REVERT: E 364 ASP cc_start: 0.8920 (OUTLIER) cc_final: 0.8672 (m-30) REVERT: E 415 GLN cc_start: 0.8842 (OUTLIER) cc_final: 0.8587 (tt0) REVERT: Q 32 ARG cc_start: 0.7429 (mtt-85) cc_final: 0.7035 (mtm-85) REVERT: a 270 MET cc_start: 0.8716 (ttp) cc_final: 0.8249 (tmm) REVERT: c 14 GLN cc_start: 0.8565 (tm-30) cc_final: 0.7947 (tm-30) REVERT: c 118 GLN cc_start: 0.7943 (mm110) cc_final: 0.7628 (mt0) REVERT: d 116 LEU cc_start: 0.9356 (mt) cc_final: 0.8639 (tt) REVERT: d 121 MET cc_start: 0.7776 (mmm) cc_final: 0.7147 (mmt) REVERT: j 1 MET cc_start: 0.3382 (ttt) cc_final: 0.3015 (tpt) REVERT: j 108 ASN cc_start: 0.8760 (t0) cc_final: 0.8514 (t0) REVERT: j 190 MET cc_start: 0.6534 (mmm) cc_final: 0.5820 (mmm) REVERT: p 71 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.8623 (ttp-110) REVERT: G 180 ARG cc_start: 0.8884 (mpp80) cc_final: 0.8493 (mtt90) REVERT: G 186 TRP cc_start: 0.8091 (m-10) cc_final: 0.7384 (m-10) REVERT: I 76 LYS cc_start: 0.8617 (mmtm) cc_final: 0.8271 (mmtm) REVERT: I 129 GLU cc_start: 0.9139 (mm-30) cc_final: 0.8798 (mm-30) REVERT: I 162 MET cc_start: 0.7490 (ttm) cc_final: 0.6971 (ttm) REVERT: I 273 GLN cc_start: 0.8954 (pm20) cc_final: 0.8568 (pm20) REVERT: J 84 ASP cc_start: 0.7786 (p0) cc_final: 0.7461 (p0) REVERT: N 74 GLU cc_start: 0.9267 (mm-30) cc_final: 0.8894 (pp20) REVERT: g 181 LEU cc_start: 0.9473 (tp) cc_final: 0.9269 (mm) REVERT: h 327 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8083 (ptpp) REVERT: h 342 MET cc_start: 0.8436 (mmm) cc_final: 0.8051 (mmt) REVERT: h 369 ASN cc_start: 0.9273 (t0) cc_final: 0.9034 (m110) REVERT: m 1 MET cc_start: 0.4770 (mmm) cc_final: 0.4559 (mmm) REVERT: m 86 MET cc_start: 0.8900 (mmp) cc_final: 0.8600 (tmm) REVERT: o 67 LYS cc_start: 0.8407 (tptt) cc_final: 0.8040 (tppt) REVERT: o 423 MET cc_start: 0.9009 (mmp) cc_final: 0.8513 (ttp) REVERT: o 586 PHE cc_start: 0.8173 (m-80) cc_final: 0.7741 (t80) REVERT: B 143 LEU cc_start: 0.8769 (pp) cc_final: 0.8465 (tp) REVERT: B 169 PRO cc_start: 0.8561 (Cg_exo) cc_final: 0.8321 (Cg_endo) REVERT: B 236 GLN cc_start: 0.8562 (tm-30) cc_final: 0.8179 (tm-30) REVERT: B 243 GLN cc_start: 0.7993 (tt0) cc_final: 0.7603 (tm-30) REVERT: B 255 GLN cc_start: 0.8426 (mm110) cc_final: 0.8126 (mm110) REVERT: F 103 LYS cc_start: 0.8623 (mtpt) cc_final: 0.8388 (mtpt) REVERT: K 121 ARG cc_start: 0.7776 (mmp-170) cc_final: 0.7245 (mmm160) REVERT: K 196 ARG cc_start: 0.7040 (mmm160) cc_final: 0.6295 (mmp-170) REVERT: O 200 ARG cc_start: 0.8274 (mtt180) cc_final: 0.7535 (mtm-85) REVERT: R 55 MET cc_start: 0.8573 (OUTLIER) cc_final: 0.8300 (ptt) REVERT: R 79 GLN cc_start: 0.8901 (tt0) cc_final: 0.8605 (tt0) REVERT: U 66 MET cc_start: 0.8549 (mtt) cc_final: 0.8145 (mtt) REVERT: b 107 GLN cc_start: 0.8773 (tp40) cc_final: 0.8538 (mm110) REVERT: b 116 LYS cc_start: 0.9340 (tptp) cc_final: 0.9126 (tppt) REVERT: f 84 MET cc_start: 0.8468 (mmt) cc_final: 0.7875 (mtp) REVERT: f 160 ASP cc_start: 0.7142 (OUTLIER) cc_final: 0.5892 (m-30) REVERT: n 143 TYR cc_start: 0.8263 (t80) cc_final: 0.7972 (t80) REVERT: z 97 LEU cc_start: 0.7507 (mt) cc_final: 0.7147 (mm) REVERT: z 148 LYS cc_start: 0.6615 (mttt) cc_final: 0.5785 (tttt) REVERT: z 217 MET cc_start: 0.7461 (OUTLIER) cc_final: 0.7083 (ptp) outliers start: 137 outliers final: 98 residues processed: 718 average time/residue: 0.6336 time to fit residues: 789.4496 Evaluate side-chains 698 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 593 time to evaluate : 5.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 364 ASP Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain E residue 415 GLN Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 245 HIS Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 73 PHE Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 71 ARG Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 107 ILE Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 137 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain I residue 353 CYS Chi-restraints excluded: chain I residue 358 GLU Chi-restraints excluded: chain J residue 143 LEU Chi-restraints excluded: chain J residue 184 ILE Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 57 LEU Chi-restraints excluded: chain N residue 62 ILE Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 327 LYS Chi-restraints excluded: chain i residue 7 TYR Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 165 ILE Chi-restraints excluded: chain k residue 167 ASN Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain m residue 15 ASN Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 88 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 55 MET Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 131 LEU Chi-restraints excluded: chain U residue 27 ASN Chi-restraints excluded: chain U residue 30 LEU Chi-restraints excluded: chain U residue 31 THR Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain b residue 130 VAL Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 189 VAL Chi-restraints excluded: chain z residue 217 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 530 optimal weight: 4.9990 chunk 558 optimal weight: 0.0670 chunk 509 optimal weight: 0.3980 chunk 543 optimal weight: 3.9990 chunk 327 optimal weight: 5.9990 chunk 236 optimal weight: 9.9990 chunk 426 optimal weight: 7.9990 chunk 166 optimal weight: 4.9990 chunk 491 optimal weight: 0.8980 chunk 513 optimal weight: 0.4980 chunk 541 optimal weight: 5.9990 overall best weight: 1.1720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 ASN a 314 GLN a 336 GLN j 111 HIS ** j 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 GLN ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 75 HIS ** k 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6790 moved from start: 0.6104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 69161 Z= 0.161 Angle : 0.590 26.405 97963 Z= 0.287 Chirality : 0.039 1.902 11544 Planarity : 0.004 0.066 9033 Dihedral : 19.542 177.771 20424 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 2.34 % Allowed : 19.44 % Favored : 78.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -0.31 (0.12), residues: 5437 helix: 1.28 (0.11), residues: 2386 sheet: -1.20 (0.24), residues: 489 loop : -1.47 (0.12), residues: 2562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP k 241 HIS 0.012 0.001 HIS j 136 PHE 0.025 0.001 PHE h 341 TYR 0.024 0.001 TYR n 143 ARG 0.011 0.000 ARG j 78 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 755 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 642 time to evaluate : 5.172 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 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 155 GLN cc_start: 0.6243 (mm110) cc_final: 0.5797 (tm-30) REVERT: E 185 MET cc_start: 0.4280 (mmp) cc_final: 0.2686 (tpt) REVERT: E 273 ASN cc_start: 0.8373 (m-40) cc_final: 0.7938 (m110) REVERT: E 364 ASP cc_start: 0.8896 (OUTLIER) cc_final: 0.8628 (m-30) REVERT: E 415 GLN cc_start: 0.8785 (tt0) cc_final: 0.8553 (tt0) REVERT: Q 32 ARG cc_start: 0.7357 (mtt-85) cc_final: 0.6983 (mtm-85) REVERT: a 217 MET cc_start: 0.8678 (OUTLIER) cc_final: 0.8380 (mpp) REVERT: a 270 MET cc_start: 0.8659 (ttp) cc_final: 0.8406 (tmm) REVERT: c 14 GLN cc_start: 0.8482 (tm-30) cc_final: 0.7877 (tm-30) REVERT: c 115 ARG cc_start: 0.8277 (mmp80) cc_final: 0.7898 (mpt180) REVERT: c 118 GLN cc_start: 0.8071 (mm110) cc_final: 0.7838 (mt0) REVERT: d 116 LEU cc_start: 0.9351 (mt) cc_final: 0.8627 (tt) REVERT: d 121 MET cc_start: 0.7751 (mmm) cc_final: 0.7103 (mmt) REVERT: e 397 MET cc_start: 0.8257 (mmp) cc_final: 0.8053 (ttt) REVERT: j 1 MET cc_start: 0.3015 (ttt) cc_final: 0.2322 (tpt) REVERT: j 73 PHE cc_start: 0.7977 (OUTLIER) cc_final: 0.7652 (t80) REVERT: j 89 HIS cc_start: 0.7498 (m-70) cc_final: 0.7031 (m90) REVERT: j 94 TYR cc_start: 0.8060 (p90) cc_final: 0.7847 (p90) REVERT: j 108 ASN cc_start: 0.8710 (t0) cc_final: 0.8504 (t0) REVERT: j 190 MET cc_start: 0.6308 (mmm) cc_final: 0.5624 (mmm) REVERT: G 180 ARG cc_start: 0.8867 (mpp80) cc_final: 0.8431 (mtt-85) REVERT: G 186 TRP cc_start: 0.8006 (m-10) cc_final: 0.7296 (m-10) REVERT: I 127 HIS cc_start: 0.8481 (OUTLIER) cc_final: 0.8092 (t70) REVERT: I 162 MET cc_start: 0.7311 (ttm) cc_final: 0.6851 (ttm) REVERT: I 273 GLN cc_start: 0.8920 (pm20) cc_final: 0.8528 (pm20) REVERT: J 84 ASP cc_start: 0.7830 (p0) cc_final: 0.7515 (p0) REVERT: N 74 GLU cc_start: 0.9222 (mm-30) cc_final: 0.8892 (pp20) REVERT: h 327 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8017 (ptpp) REVERT: h 342 MET cc_start: 0.8411 (mmm) cc_final: 0.7995 (mmt) REVERT: h 369 ASN cc_start: 0.9264 (t0) cc_final: 0.8980 (m-40) REVERT: h 379 LYS cc_start: 0.8637 (ptpp) cc_final: 0.8425 (ptpp) REVERT: m 1 MET cc_start: 0.4762 (mmm) cc_final: 0.4514 (mmm) REVERT: m 86 MET cc_start: 0.8885 (mmp) cc_final: 0.8614 (tmm) REVERT: o 67 LYS cc_start: 0.8397 (tptt) cc_final: 0.8005 (tppt) REVERT: o 423 MET cc_start: 0.8955 (mmp) cc_final: 0.8434 (ttp) REVERT: o 586 PHE cc_start: 0.8173 (m-80) cc_final: 0.7761 (t80) REVERT: B 107 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.7429 (tt) REVERT: B 143 LEU cc_start: 0.8710 (pp) cc_final: 0.8411 (tp) REVERT: B 169 PRO cc_start: 0.8513 (Cg_exo) cc_final: 0.8293 (Cg_endo) REVERT: B 236 GLN cc_start: 0.8518 (tm-30) cc_final: 0.8143 (tm-30) REVERT: B 243 GLN cc_start: 0.7854 (tt0) cc_final: 0.7483 (tm-30) REVERT: B 255 GLN cc_start: 0.8417 (mm110) cc_final: 0.8082 (mm-40) REVERT: F 1 MET cc_start: 0.5859 (tmm) cc_final: 0.5431 (tmm) REVERT: F 80 GLU cc_start: 0.7570 (pp20) cc_final: 0.7250 (pp20) REVERT: F 103 LYS cc_start: 0.8551 (mtpt) cc_final: 0.8269 (mtpt) REVERT: K 121 ARG cc_start: 0.7689 (mmp-170) cc_final: 0.7198 (mmm160) REVERT: K 196 ARG cc_start: 0.6914 (mmm160) cc_final: 0.6300 (mmp-170) REVERT: O 200 ARG cc_start: 0.8217 (mtt180) cc_final: 0.7506 (mtm-85) REVERT: R 55 MET cc_start: 0.8581 (ptt) cc_final: 0.8293 (ptt) REVERT: U 1 MET cc_start: 0.4301 (mmm) cc_final: 0.3202 (ptt) REVERT: U 16 GLU cc_start: 0.9049 (mt-10) cc_final: 0.8543 (mp0) REVERT: U 66 MET cc_start: 0.8518 (mtt) cc_final: 0.8073 (mtt) REVERT: b 105 GLU cc_start: 0.8293 (tp30) cc_final: 0.7930 (tp30) REVERT: b 107 GLN cc_start: 0.8755 (tp40) cc_final: 0.8505 (mm110) REVERT: b 116 LYS cc_start: 0.9340 (tptp) cc_final: 0.9107 (tppt) REVERT: f 84 MET cc_start: 0.8435 (mmt) cc_final: 0.7949 (mtp) REVERT: f 160 ASP cc_start: 0.6735 (OUTLIER) cc_final: 0.5543 (m-30) REVERT: n 143 TYR cc_start: 0.8132 (t80) cc_final: 0.7844 (t80) REVERT: n 171 ARG cc_start: 0.7907 (mmp80) cc_final: 0.7219 (mpt180) REVERT: z 148 LYS cc_start: 0.6582 (mttt) cc_final: 0.5776 (tttt) REVERT: z 217 MET cc_start: 0.7362 (OUTLIER) cc_final: 0.6989 (ptp) outliers start: 113 outliers final: 89 residues processed: 723 average time/residue: 0.6200 time to fit residues: 779.7964 Evaluate side-chains 706 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 609 time to evaluate : 4.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 364 ASP Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain E residue 425 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 14 VAL Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 217 MET Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 100 GLU Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 73 PHE Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 137 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 127 HIS Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain g residue 50 THR Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 327 LYS Chi-restraints excluded: chain i residue 7 TYR Chi-restraints excluded: chain i residue 12 SER Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain i residue 75 HIS Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 165 ILE Chi-restraints excluded: chain k residue 177 VAL Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 107 LEU Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 88 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 124 LYS Chi-restraints excluded: chain K residue 148 THR Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 176 ILE Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 189 VAL Chi-restraints excluded: chain z residue 217 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 356 optimal weight: 7.9990 chunk 574 optimal weight: 0.0010 chunk 350 optimal weight: 1.9990 chunk 272 optimal weight: 10.0000 chunk 399 optimal weight: 10.0000 chunk 602 optimal weight: 0.5980 chunk 554 optimal weight: 2.9990 chunk 479 optimal weight: 0.0170 chunk 49 optimal weight: 10.0000 chunk 370 optimal weight: 20.0000 chunk 294 optimal weight: 1.9990 overall best weight: 0.9228 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 66 ASN G 113 GLN G 166 HIS ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 75 HIS ** k 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6774 moved from start: 0.6138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 69161 Z= 0.153 Angle : 0.587 26.390 97963 Z= 0.286 Chirality : 0.038 1.903 11544 Planarity : 0.004 0.071 9033 Dihedral : 19.499 177.682 20424 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.35 % Favored : 94.65 % Rotamer: Outliers : 2.08 % Allowed : 19.98 % Favored : 77.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -0.25 (0.12), residues: 5437 helix: 1.32 (0.11), residues: 2382 sheet: -1.15 (0.24), residues: 495 loop : -1.43 (0.12), residues: 2560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.098 0.002 TRP e 383 HIS 0.026 0.001 HIS i 75 PHE 0.026 0.001 PHE h 341 TYR 0.024 0.001 TYR G 50 ARG 0.012 0.000 ARG O 136 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10874 Ramachandran restraints generated. 5437 Oldfield, 0 Emsley, 5437 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 740 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 640 time to evaluate : 4.500 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 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 revert: symmetry clash revert: symmetry clash REVERT: E 185 MET cc_start: 0.4248 (mmp) cc_final: 0.2628 (tpt) REVERT: E 273 ASN cc_start: 0.8450 (m-40) cc_final: 0.7980 (m110) REVERT: E 364 ASP cc_start: 0.8918 (OUTLIER) cc_final: 0.8660 (m-30) REVERT: Q 32 ARG cc_start: 0.7383 (mtt-85) cc_final: 0.6996 (mtm-85) REVERT: a 217 MET cc_start: 0.8693 (OUTLIER) cc_final: 0.8306 (mpp) REVERT: a 270 MET cc_start: 0.8628 (ttp) cc_final: 0.8395 (tmm) REVERT: c 14 GLN cc_start: 0.8399 (tm-30) cc_final: 0.7757 (tm-30) REVERT: c 30 MET cc_start: 0.8413 (tmm) cc_final: 0.7599 (ttp) REVERT: c 115 ARG cc_start: 0.8254 (mmp80) cc_final: 0.7930 (mpt180) REVERT: c 118 GLN cc_start: 0.8144 (mm110) cc_final: 0.7912 (mt0) REVERT: d 116 LEU cc_start: 0.9367 (mt) cc_final: 0.8663 (tt) REVERT: d 121 MET cc_start: 0.7819 (mmm) cc_final: 0.7198 (mmt) REVERT: e 266 VAL cc_start: 0.6189 (OUTLIER) cc_final: 0.5978 (t) REVERT: e 397 MET cc_start: 0.8186 (mmp) cc_final: 0.7960 (ttt) REVERT: j 1 MET cc_start: 0.2979 (ttt) cc_final: 0.2274 (tpt) REVERT: j 73 PHE cc_start: 0.7865 (OUTLIER) cc_final: 0.7564 (t80) REVERT: j 89 HIS cc_start: 0.7521 (m-70) cc_final: 0.7006 (m90) REVERT: j 108 ASN cc_start: 0.8821 (t0) cc_final: 0.8571 (t0) REVERT: j 190 MET cc_start: 0.6269 (mmm) cc_final: 0.5595 (mmm) REVERT: G 180 ARG cc_start: 0.8862 (mpp80) cc_final: 0.8466 (mtt90) REVERT: G 186 TRP cc_start: 0.7994 (m-10) cc_final: 0.7348 (m-10) REVERT: I 273 GLN cc_start: 0.8889 (pm20) cc_final: 0.8306 (pm20) REVERT: I 314 MET cc_start: 0.8154 (tpt) cc_final: 0.7876 (tpp) REVERT: J 84 ASP cc_start: 0.7880 (p0) cc_final: 0.7570 (p0) REVERT: N 74 GLU cc_start: 0.9235 (mm-30) cc_final: 0.8945 (pp20) REVERT: g 230 MET cc_start: 0.6105 (tmm) cc_final: 0.5560 (mtm) REVERT: h 327 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8232 (ptpp) REVERT: h 342 MET cc_start: 0.8449 (mmm) cc_final: 0.8040 (mmt) REVERT: h 369 ASN cc_start: 0.9258 (t0) cc_final: 0.8978 (m-40) REVERT: m 1 MET cc_start: 0.4748 (mmm) cc_final: 0.4531 (mmm) REVERT: m 86 MET cc_start: 0.8860 (mmp) cc_final: 0.8610 (tmm) REVERT: o 67 LYS cc_start: 0.8420 (tptt) cc_final: 0.8144 (tppt) REVERT: o 423 MET cc_start: 0.8948 (mmp) cc_final: 0.8420 (ttp) REVERT: o 586 PHE cc_start: 0.8105 (m-80) cc_final: 0.7687 (t80) REVERT: B 143 LEU cc_start: 0.8690 (pp) cc_final: 0.8394 (tp) REVERT: B 169 PRO cc_start: 0.8539 (Cg_exo) cc_final: 0.8335 (Cg_endo) REVERT: B 217 ASN cc_start: 0.8381 (t0) cc_final: 0.8088 (t0) REVERT: B 236 GLN cc_start: 0.8497 (tm-30) cc_final: 0.8114 (tm-30) REVERT: B 243 GLN cc_start: 0.7878 (tt0) cc_final: 0.7373 (tm-30) REVERT: B 255 GLN cc_start: 0.8420 (mm110) cc_final: 0.8088 (mm-40) REVERT: F 1 MET cc_start: 0.5779 (tmm) cc_final: 0.5392 (tmm) REVERT: F 80 GLU cc_start: 0.7543 (pp20) cc_final: 0.7221 (pp20) REVERT: F 103 LYS cc_start: 0.8557 (mtpt) cc_final: 0.8282 (mtpt) REVERT: K 121 ARG cc_start: 0.7621 (mmp-170) cc_final: 0.7168 (mmm160) REVERT: K 196 ARG cc_start: 0.6825 (mmm160) cc_final: 0.6208 (mmp-170) REVERT: O 107 LYS cc_start: 0.8337 (tttt) cc_final: 0.7887 (ttpp) REVERT: O 142 MET cc_start: 0.8508 (mmm) cc_final: 0.8160 (mmm) REVERT: O 200 ARG cc_start: 0.8168 (mtt180) cc_final: 0.7452 (mtm-85) REVERT: U 1 MET cc_start: 0.4493 (mmm) cc_final: 0.3089 (ptt) REVERT: U 16 GLU cc_start: 0.9041 (mt-10) cc_final: 0.8556 (mp0) REVERT: U 57 TYR cc_start: 0.8229 (t80) cc_final: 0.7974 (t80) REVERT: U 66 MET cc_start: 0.8466 (mtt) cc_final: 0.8137 (mtt) REVERT: b 107 GLN cc_start: 0.8724 (tp40) cc_final: 0.8422 (mm110) REVERT: b 116 LYS cc_start: 0.9339 (tptp) cc_final: 0.9119 (tppt) REVERT: f 84 MET cc_start: 0.8385 (mmt) cc_final: 0.8017 (mmt) REVERT: f 160 ASP cc_start: 0.6580 (OUTLIER) cc_final: 0.5576 (m-30) REVERT: n 143 TYR cc_start: 0.7937 (t80) cc_final: 0.7712 (t80) REVERT: n 171 ARG cc_start: 0.7921 (mmp80) cc_final: 0.7230 (mpt180) REVERT: z 148 LYS cc_start: 0.6552 (mttt) cc_final: 0.5759 (tttt) REVERT: z 217 MET cc_start: 0.7343 (ptp) cc_final: 0.6954 (ptp) outliers start: 100 outliers final: 81 residues processed: 711 average time/residue: 0.6256 time to fit residues: 770.2229 Evaluate side-chains 690 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 603 time to evaluate : 4.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 130 HIS Chi-restraints excluded: chain C residue 153 LEU Chi-restraints excluded: chain E residue 262 THR Chi-restraints excluded: chain E residue 364 ASP Chi-restraints excluded: chain E residue 411 VAL Chi-restraints excluded: chain E residue 425 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 44 ASP Chi-restraints excluded: chain P residue 51 LEU Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 87 VAL Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 14 VAL Chi-restraints excluded: chain a residue 76 SER Chi-restraints excluded: chain a residue 158 THR Chi-restraints excluded: chain a residue 217 MET Chi-restraints excluded: chain a residue 264 THR Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain d residue 37 SER Chi-restraints excluded: chain d residue 192 THR Chi-restraints excluded: chain e residue 104 LEU Chi-restraints excluded: chain e residue 209 LEU Chi-restraints excluded: chain e residue 266 VAL Chi-restraints excluded: chain e residue 392 GLU Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 73 PHE Chi-restraints excluded: chain j residue 95 TRP Chi-restraints excluded: chain j residue 117 ILE Chi-restraints excluded: chain p residue 81 HIS Chi-restraints excluded: chain p residue 120 VAL Chi-restraints excluded: chain p residue 223 HIS Chi-restraints excluded: chain p residue 228 SER Chi-restraints excluded: chain G residue 59 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 105 ILE Chi-restraints excluded: chain G residue 137 VAL Chi-restraints excluded: chain G residue 149 LEU Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 331 THR Chi-restraints excluded: chain N residue 34 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain g residue 336 LEU Chi-restraints excluded: chain g residue 344 VAL Chi-restraints excluded: chain g residue 380 LEU Chi-restraints excluded: chain h residue 327 LYS Chi-restraints excluded: chain i residue 7 TYR Chi-restraints excluded: chain i residue 27 ASP Chi-restraints excluded: chain i residue 34 VAL Chi-restraints excluded: chain k residue 114 LEU Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 165 ILE Chi-restraints excluded: chain k residue 288 THR Chi-restraints excluded: chain k residue 311 ILE Chi-restraints excluded: chain m residue 21 LEU Chi-restraints excluded: chain m residue 76 CYS Chi-restraints excluded: chain o residue 439 HIS Chi-restraints excluded: chain o residue 496 LEU Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain F residue 24 ARG Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 88 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain K residue 100 ILE Chi-restraints excluded: chain K residue 115 CYS Chi-restraints excluded: chain K residue 124 LYS Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 121 THR Chi-restraints excluded: chain O residue 127 GLN Chi-restraints excluded: chain O residue 129 VAL Chi-restraints excluded: chain O residue 155 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain R residue 89 THR Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 58 SER Chi-restraints excluded: chain b residue 64 TYR Chi-restraints excluded: chain b residue 130 VAL Chi-restraints excluded: chain f residue 160 ASP Chi-restraints excluded: chain z residue 170 HIS Chi-restraints excluded: chain z residue 189 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 605 random chunks: chunk 381 optimal weight: 9.9990 chunk 511 optimal weight: 0.4980 chunk 147 optimal weight: 8.9990 chunk 442 optimal weight: 10.0000 chunk 70 optimal weight: 20.0000 chunk 133 optimal weight: 7.9990 chunk 480 optimal weight: 0.6980 chunk 201 optimal weight: 0.8980 chunk 493 optimal weight: 0.9980 chunk 60 optimal weight: 30.0000 chunk 88 optimal weight: 30.0000 overall best weight: 2.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 72 HIS G 113 GLN G 166 HIS ** I 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4043 r_free = 0.4043 target = 0.102220 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 75)----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.072864 restraints weight = 215374.787| |-----------------------------------------------------------------------------| r_work (start): 0.3397 rms_B_bonded: 3.19 r_work: 0.3262 rms_B_bonded: 4.19 restraints_weight: 0.5000 r_work (final): 0.3262 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.6365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 69161 Z= 0.219 Angle : 0.622 26.296 97963 Z= 0.304 Chirality : 0.040 1.906 11544 Planarity : 0.004 0.067 9033 Dihedral : 19.532 179.968 20424 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 10.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.68 % Favored : 94.32 % Rotamer: Outliers : 2.16 % Allowed : 20.15 % Favored : 77.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.02 % 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: -0.27 (0.12), residues: 5437 helix: 1.28 (0.11), residues: 2381 sheet: -1.20 (0.24), residues: 479 loop : -1.41 (0.12), residues: 2577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.090 0.002 TRP e 383 HIS 0.019 0.001 HIS I 127 PHE 0.024 0.001 PHE h 341 TYR 0.032 0.002 TYR G 41 ARG 0.011 0.001 ARG O 136 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17457.87 seconds wall clock time: 304 minutes 57.38 seconds (18297.38 seconds total)