Starting phenix.real_space_refine on Sun Sep 29 23:52:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8w19_43716/09_2024/8w19_43716.cif" } resolution = 4.4 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= 0.032 sd= 0.138 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 430 5.16 5 C 48890 2.51 5 N 13345 2.21 5 O 14095 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 96 residue(s): 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 76760 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 6889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6889 Classifications: {'peptide': 852} Link IDs: {'PTRANS': 44, 'TRANS': 807} Chain breaks: 3 Chain: "B" Number of atoms: 6956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6956 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 43, 'TRANS': 818} Chain breaks: 2 Chain: "C" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "D" Number of atoms: 6889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6889 Classifications: {'peptide': 852} Link IDs: {'PTRANS': 44, 'TRANS': 807} Chain breaks: 3 Chain: "E" Number of atoms: 6889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6889 Classifications: {'peptide': 852} Link IDs: {'PTRANS': 44, 'TRANS': 807} Chain breaks: 3 Chain: "F" Number of atoms: 6889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6889 Classifications: {'peptide': 852} Link IDs: {'PTRANS': 44, 'TRANS': 807} Chain breaks: 3 Chain: "G" Number of atoms: 6889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6889 Classifications: {'peptide': 852} Link IDs: {'PTRANS': 44, 'TRANS': 807} Chain breaks: 3 Chain: "H" Number of atoms: 6956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6956 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 43, 'TRANS': 818} Chain breaks: 2 Chain: "I" Number of atoms: 6956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6956 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 43, 'TRANS': 818} Chain breaks: 2 Chain: "J" Number of atoms: 6956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6956 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 43, 'TRANS': 818} Chain breaks: 2 Chain: "K" Number of atoms: 6956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6956 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 43, 'TRANS': 818} Chain breaks: 2 Chain: "L" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "M" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "N" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "O" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Time building chain proxies: 34.37, per 1000 atoms: 0.45 Number of scatterers: 76760 At special positions: 0 Unit cell: (335.5, 334.4, 136.4, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 430 16.00 O 14095 8.00 N 13345 7.00 C 48890 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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: 13.61 Conformation dependent library (CDL) restraints added in 7.5 seconds 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18100 Finding SS restraints... Secondary structure from input PDB file: 415 helices and 145 sheets defined 50.9% alpha, 11.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.83 Creating SS restraints... Processing helix chain 'A' and resid 27 through 48 Processing helix chain 'A' and resid 63 through 77 Processing helix chain 'A' and resid 106 through 112 Processing helix chain 'A' and resid 122 through 142 removed outlier: 4.017A pdb=" N PHE A 126 " --> pdb=" O GLU A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 175 removed outlier: 3.681A pdb=" N LEU A 172 " --> pdb=" O LYS A 169 " (cutoff:3.500A) Proline residue: A 173 - end of helix Processing helix chain 'A' and resid 176 through 189 removed outlier: 3.731A pdb=" N GLY A 189 " --> pdb=" O ASN A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 228 removed outlier: 4.017A pdb=" N GLN A 228 " --> pdb=" O ILE A 224 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 246 removed outlier: 3.622A pdb=" N ASN A 234 " --> pdb=" O GLN A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 257 removed outlier: 3.761A pdb=" N LEU A 255 " --> pdb=" O SER A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 260 No H-bonds generated for 'chain 'A' and resid 258 through 260' Processing helix chain 'A' and resid 275 through 281 removed outlier: 4.023A pdb=" N TRP A 279 " --> pdb=" O PRO A 275 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N VAL A 281 " --> pdb=" O VAL A 277 " (cutoff:3.500A) Processing helix chain 'A' and resid 284 through 297 removed outlier: 3.688A pdb=" N LEU A 297 " --> pdb=" O ILE A 293 " (cutoff:3.500A) Processing helix chain 'A' and resid 306 through 309 removed outlier: 3.953A pdb=" N ILE A 309 " --> pdb=" O ASN A 306 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 306 through 309' Processing helix chain 'A' and resid 310 through 316 removed outlier: 4.143A pdb=" N LEU A 314 " --> pdb=" O SER A 310 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 328 removed outlier: 3.701A pdb=" N LEU A 327 " --> pdb=" O PHE A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 333 through 349 Processing helix chain 'A' and resid 366 through 381 removed outlier: 4.335A pdb=" N ARG A 370 " --> pdb=" O ASP A 366 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N MET A 371 " --> pdb=" O PRO A 367 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N HIS A 378 " --> pdb=" O GLY A 374 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU A 379 " --> pdb=" O VAL A 375 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 408 Processing helix chain 'A' and resid 465 through 469 removed outlier: 4.024A pdb=" N GLN A 469 " --> pdb=" O VAL A 466 " (cutoff:3.500A) Processing helix chain 'A' and resid 474 through 477 Processing helix chain 'A' and resid 494 through 508 removed outlier: 3.530A pdb=" N GLY A 508 " --> pdb=" O LEU A 504 " (cutoff:3.500A) Processing helix chain 'A' and resid 510 through 537 Proline residue: A 521 - end of helix removed outlier: 3.629A pdb=" N ARG A 526 " --> pdb=" O PHE A 522 " (cutoff:3.500A) Processing helix chain 'A' and resid 545 through 559 removed outlier: 4.651A pdb=" N LEU A 553 " --> pdb=" O PHE A 549 " (cutoff:3.500A) Proline residue: A 554 - end of helix Processing helix chain 'A' and resid 573 through 582 removed outlier: 4.294A pdb=" N TRP A 577 " --> pdb=" O TRP A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 595 through 624 removed outlier: 3.940A pdb=" N ILE A 599 " --> pdb=" O VAL A 595 " (cutoff:3.500A) Processing helix chain 'A' and resid 632 through 643 removed outlier: 3.990A pdb=" N PHE A 636 " --> pdb=" O ARG A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 645 through 653 removed outlier: 3.899A pdb=" N LYS A 649 " --> pdb=" O PRO A 645 " (cutoff:3.500A) Processing helix chain 'A' and resid 663 through 672 Processing helix chain 'A' and resid 678 through 691 Processing helix chain 'A' and resid 717 through 724 Processing helix chain 'A' and resid 745 through 755 Processing helix chain 'A' and resid 757 through 768 Processing helix chain 'A' and resid 791 through 797 Processing helix chain 'A' and resid 829 through 835 removed outlier: 4.007A pdb=" N THR A 835 " --> pdb=" O GLU A 831 " (cutoff:3.500A) Processing helix chain 'A' and resid 864 through 870 removed outlier: 4.689A pdb=" N LEU A 867 " --> pdb=" O GLY A 864 " (cutoff:3.500A) Processing helix chain 'A' and resid 885 through 890 Processing helix chain 'B' and resid 30 through 48 Processing helix chain 'B' and resid 64 through 73 Processing helix chain 'B' and resid 105 through 114 removed outlier: 4.342A pdb=" N GLU B 109 " --> pdb=" O ASP B 105 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL B 114 " --> pdb=" O GLU B 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 122 through 142 Processing helix chain 'B' and resid 160 through 164 Processing helix chain 'B' and resid 171 through 175 removed outlier: 3.588A pdb=" N VAL B 174 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU B 175 " --> pdb=" O LEU B 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 171 through 175' Processing helix chain 'B' and resid 176 through 189 removed outlier: 3.743A pdb=" N ALA B 186 " --> pdb=" O MET B 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 225 Processing helix chain 'B' and resid 228 through 246 Processing helix chain 'B' and resid 254 through 259 removed outlier: 3.689A pdb=" N ASP B 257 " --> pdb=" O VAL B 254 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ARG B 259 " --> pdb=" O THR B 256 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 280 removed outlier: 4.136A pdb=" N VAL B 278 " --> pdb=" O ASN B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 284 through 297 removed outlier: 3.580A pdb=" N LEU B 297 " --> pdb=" O ILE B 293 " (cutoff:3.500A) Processing helix chain 'B' and resid 313 through 318 removed outlier: 3.904A pdb=" N ARG B 317 " --> pdb=" O THR B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 328 Processing helix chain 'B' and resid 333 through 349 Processing helix chain 'B' and resid 366 through 381 removed outlier: 4.446A pdb=" N ARG B 370 " --> pdb=" O ASP B 366 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS B 378 " --> pdb=" O GLY B 374 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N LEU B 379 " --> pdb=" O VAL B 375 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 408 Processing helix chain 'B' and resid 437 through 440 Processing helix chain 'B' and resid 474 through 477 Processing helix chain 'B' and resid 494 through 508 Processing helix chain 'B' and resid 509 through 537 Proline residue: B 521 - end of helix Processing helix chain 'B' and resid 545 through 559 removed outlier: 4.619A pdb=" N LEU B 553 " --> pdb=" O PHE B 549 " (cutoff:3.500A) Proline residue: B 554 - end of helix Processing helix chain 'B' and resid 573 through 582 removed outlier: 4.329A pdb=" N TRP B 577 " --> pdb=" O TRP B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 590 through 594 removed outlier: 4.305A pdb=" N GLU B 594 " --> pdb=" O GLU B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 595 through 624 Processing helix chain 'B' and resid 632 through 643 removed outlier: 4.253A pdb=" N ASP B 643 " --> pdb=" O ALA B 639 " (cutoff:3.500A) Processing helix chain 'B' and resid 645 through 659 Processing helix chain 'B' and resid 662 through 672 removed outlier: 3.624A pdb=" N MET B 666 " --> pdb=" O ASN B 662 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N MET B 671 " --> pdb=" O MET B 667 " (cutoff:3.500A) Processing helix chain 'B' and resid 678 through 691 Processing helix chain 'B' and resid 692 through 697 removed outlier: 5.781A pdb=" N GLU B 695 " --> pdb=" O ASN B 692 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 725 Processing helix chain 'B' and resid 745 through 756 Processing helix chain 'B' and resid 757 through 768 Processing helix chain 'B' and resid 791 through 797 Processing helix chain 'B' and resid 829 through 839 removed outlier: 3.565A pdb=" N ASN B 834 " --> pdb=" O GLU B 831 " (cutoff:3.500A) Proline residue: B 836 - end of helix Processing helix chain 'B' and resid 864 through 866 No H-bonds generated for 'chain 'B' and resid 864 through 866' Processing helix chain 'B' and resid 885 through 890 Processing helix chain 'B' and resid 891 through 893 No H-bonds generated for 'chain 'B' and resid 891 through 893' Processing helix chain 'C' and resid 9 through 23 removed outlier: 5.546A pdb=" N GLU C 18 " --> pdb=" O LYS C 14 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLU C 19 " --> pdb=" O ARG C 15 " (cutoff:3.500A) Processing helix chain 'C' and resid 136 through 147 removed outlier: 3.595A pdb=" N ALA C 140 " --> pdb=" O THR C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 166 through 174 Processing helix chain 'C' and resid 176 through 196 removed outlier: 4.055A pdb=" N VAL C 180 " --> pdb=" O SER C 176 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ALA C 181 " --> pdb=" O ARG C 177 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU C 182 " --> pdb=" O GLU C 178 " (cutoff:3.500A) Processing helix chain 'C' and resid 244 through 253 Processing helix chain 'C' and resid 275 through 279 removed outlier: 3.560A pdb=" N VAL C 279 " --> pdb=" O ILE C 276 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 317 through 329 removed outlier: 4.084A pdb=" N GLU C 321 " --> pdb=" O ASP C 317 " (cutoff:3.500A) Processing helix chain 'D' and resid 27 through 47 Processing helix chain 'D' and resid 48 through 50 No H-bonds generated for 'chain 'D' and resid 48 through 50' Processing helix chain 'D' and resid 63 through 77 Processing helix chain 'D' and resid 106 through 112 Processing helix chain 'D' and resid 122 through 142 removed outlier: 4.086A pdb=" N PHE D 126 " --> pdb=" O GLU D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 168 through 172 removed outlier: 3.564A pdb=" N LEU D 172 " --> pdb=" O LYS D 169 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 189 removed outlier: 3.736A pdb=" N GLY D 189 " --> pdb=" O ASN D 185 " (cutoff:3.500A) Processing helix chain 'D' and resid 210 through 228 removed outlier: 4.081A pdb=" N GLN D 228 " --> pdb=" O ILE D 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 247 removed outlier: 3.548A pdb=" N ASN D 234 " --> pdb=" O GLN D 230 " (cutoff:3.500A) Processing helix chain 'D' and resid 252 through 257 Processing helix chain 'D' and resid 258 through 260 No H-bonds generated for 'chain 'D' and resid 258 through 260' Processing helix chain 'D' and resid 274 through 281 removed outlier: 4.334A pdb=" N VAL D 278 " --> pdb=" O ASN D 274 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TRP D 279 " --> pdb=" O PRO D 275 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N VAL D 281 " --> pdb=" O VAL D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 284 through 296 Processing helix chain 'D' and resid 308 through 310 No H-bonds generated for 'chain 'D' and resid 308 through 310' Processing helix chain 'D' and resid 311 through 319 removed outlier: 3.785A pdb=" N ARG D 317 " --> pdb=" O THR D 313 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE D 318 " --> pdb=" O LEU D 314 " (cutoff:3.500A) Processing helix chain 'D' and resid 323 through 328 removed outlier: 3.653A pdb=" N ILE D 326 " --> pdb=" O PRO D 323 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LEU D 327 " --> pdb=" O PHE D 324 " (cutoff:3.500A) Processing helix chain 'D' and resid 333 through 349 Processing helix chain 'D' and resid 366 through 381 removed outlier: 4.304A pdb=" N ARG D 370 " --> pdb=" O ASP D 366 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N HIS D 378 " --> pdb=" O GLY D 374 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU D 379 " --> pdb=" O VAL D 375 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 408 Processing helix chain 'D' and resid 465 through 469 removed outlier: 4.072A pdb=" N GLN D 469 " --> pdb=" O VAL D 466 " (cutoff:3.500A) Processing helix chain 'D' and resid 494 through 508 Processing helix chain 'D' and resid 510 through 536 Proline residue: D 521 - end of helix Processing helix chain 'D' and resid 545 through 559 removed outlier: 4.753A pdb=" N LEU D 553 " --> pdb=" O PHE D 549 " (cutoff:3.500A) Proline residue: D 554 - end of helix Processing helix chain 'D' and resid 572 through 582 removed outlier: 4.039A pdb=" N LEU D 576 " --> pdb=" O SER D 572 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N TRP D 577 " --> pdb=" O TRP D 573 " (cutoff:3.500A) Processing helix chain 'D' and resid 595 through 624 removed outlier: 3.941A pdb=" N ILE D 599 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing helix chain 'D' and resid 632 through 643 removed outlier: 4.105A pdb=" N PHE D 636 " --> pdb=" O ARG D 632 " (cutoff:3.500A) Processing helix chain 'D' and resid 645 through 653 removed outlier: 3.859A pdb=" N LYS D 649 " --> pdb=" O PRO D 645 " (cutoff:3.500A) Processing helix chain 'D' and resid 663 through 672 Processing helix chain 'D' and resid 678 through 691 Processing helix chain 'D' and resid 717 through 723 Processing helix chain 'D' and resid 745 through 755 Processing helix chain 'D' and resid 757 through 768 Processing helix chain 'D' and resid 791 through 796 Processing helix chain 'D' and resid 829 through 835 removed outlier: 4.014A pdb=" N THR D 835 " --> pdb=" O GLU D 831 " (cutoff:3.500A) Processing helix chain 'D' and resid 864 through 870 removed outlier: 5.267A pdb=" N LEU D 867 " --> pdb=" O GLY D 864 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL D 869 " --> pdb=" O ILE D 866 " (cutoff:3.500A) Processing helix chain 'D' and resid 885 through 890 Processing helix chain 'E' and resid 27 through 48 Processing helix chain 'E' and resid 63 through 77 Processing helix chain 'E' and resid 106 through 112 Processing helix chain 'E' and resid 122 through 142 removed outlier: 4.006A pdb=" N PHE E 126 " --> pdb=" O GLU E 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 168 through 175 removed outlier: 3.891A pdb=" N LEU E 172 " --> pdb=" O LYS E 169 " (cutoff:3.500A) Proline residue: E 173 - end of helix Processing helix chain 'E' and resid 176 through 189 removed outlier: 3.809A pdb=" N GLY E 189 " --> pdb=" O ASN E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 210 through 228 removed outlier: 4.083A pdb=" N GLN E 228 " --> pdb=" O ILE E 224 " (cutoff:3.500A) Processing helix chain 'E' and resid 230 through 247 removed outlier: 3.814A pdb=" N ASN E 234 " --> pdb=" O GLN E 230 " (cutoff:3.500A) Processing helix chain 'E' and resid 251 through 257 removed outlier: 3.826A pdb=" N LEU E 255 " --> pdb=" O SER E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 258 through 260 No H-bonds generated for 'chain 'E' and resid 258 through 260' Processing helix chain 'E' and resid 276 through 281 removed outlier: 3.882A pdb=" N VAL E 281 " --> pdb=" O VAL E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 284 through 296 Processing helix chain 'E' and resid 306 through 310 removed outlier: 3.994A pdb=" N ILE E 309 " --> pdb=" O ASN E 306 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 316 Processing helix chain 'E' and resid 323 through 328 removed outlier: 3.533A pdb=" N ILE E 326 " --> pdb=" O PRO E 323 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU E 327 " --> pdb=" O PHE E 324 " (cutoff:3.500A) Processing helix chain 'E' and resid 333 through 349 Processing helix chain 'E' and resid 366 through 381 removed outlier: 4.355A pdb=" N ARG E 370 " --> pdb=" O ASP E 366 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET E 371 " --> pdb=" O PRO E 367 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N HIS E 378 " --> pdb=" O GLY E 374 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU E 379 " --> pdb=" O VAL E 375 " (cutoff:3.500A) Processing helix chain 'E' and resid 391 through 408 Processing helix chain 'E' and resid 465 through 469 removed outlier: 3.863A pdb=" N GLN E 469 " --> pdb=" O VAL E 466 " (cutoff:3.500A) Processing helix chain 'E' and resid 494 through 508 Processing helix chain 'E' and resid 510 through 536 Proline residue: E 521 - end of helix Processing helix chain 'E' and resid 545 through 559 removed outlier: 4.699A pdb=" N LEU E 553 " --> pdb=" O PHE E 549 " (cutoff:3.500A) Proline residue: E 554 - end of helix Processing helix chain 'E' and resid 572 through 582 removed outlier: 3.949A pdb=" N LEU E 576 " --> pdb=" O SER E 572 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TRP E 577 " --> pdb=" O TRP E 573 " (cutoff:3.500A) Processing helix chain 'E' and resid 590 through 594 removed outlier: 4.370A pdb=" N GLU E 594 " --> pdb=" O GLU E 591 " (cutoff:3.500A) Processing helix chain 'E' and resid 595 through 624 removed outlier: 3.676A pdb=" N ILE E 599 " --> pdb=" O VAL E 595 " (cutoff:3.500A) Processing helix chain 'E' and resid 633 through 643 Processing helix chain 'E' and resid 645 through 653 removed outlier: 3.912A pdb=" N LYS E 649 " --> pdb=" O PRO E 645 " (cutoff:3.500A) Processing helix chain 'E' and resid 663 through 672 Processing helix chain 'E' and resid 678 through 691 Processing helix chain 'E' and resid 693 through 698 removed outlier: 3.838A pdb=" N LEU E 697 " --> pdb=" O ASP E 693 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 724 Processing helix chain 'E' and resid 745 through 755 Processing helix chain 'E' and resid 757 through 768 Processing helix chain 'E' and resid 791 through 797 Processing helix chain 'E' and resid 829 through 835 removed outlier: 3.946A pdb=" N THR E 835 " --> pdb=" O GLU E 831 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 870 removed outlier: 5.288A pdb=" N LEU E 867 " --> pdb=" O GLY E 864 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL E 869 " --> pdb=" O ILE E 866 " (cutoff:3.500A) Processing helix chain 'E' and resid 885 through 890 Processing helix chain 'F' and resid 27 through 47 Processing helix chain 'F' and resid 48 through 50 No H-bonds generated for 'chain 'F' and resid 48 through 50' Processing helix chain 'F' and resid 63 through 77 Processing helix chain 'F' and resid 106 through 112 Processing helix chain 'F' and resid 122 through 142 removed outlier: 3.666A pdb=" N PHE F 126 " --> pdb=" O GLU F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 161 through 164 removed outlier: 3.524A pdb=" N LEU F 164 " --> pdb=" O PRO F 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 161 through 164' Processing helix chain 'F' and resid 168 through 172 removed outlier: 3.509A pdb=" N VAL F 171 " --> pdb=" O PHE F 168 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU F 172 " --> pdb=" O LYS F 169 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 168 through 172' Processing helix chain 'F' and resid 176 through 189 removed outlier: 3.817A pdb=" N GLY F 189 " --> pdb=" O ASN F 185 " (cutoff:3.500A) Processing helix chain 'F' and resid 210 through 228 removed outlier: 4.044A pdb=" N GLN F 228 " --> pdb=" O ILE F 224 " (cutoff:3.500A) Processing helix chain 'F' and resid 230 through 247 removed outlier: 3.610A pdb=" N ASN F 234 " --> pdb=" O GLN F 230 " (cutoff:3.500A) Processing helix chain 'F' and resid 251 through 257 removed outlier: 3.719A pdb=" N LEU F 255 " --> pdb=" O SER F 251 " (cutoff:3.500A) Processing helix chain 'F' and resid 276 through 281 removed outlier: 4.062A pdb=" N VAL F 281 " --> pdb=" O VAL F 277 " (cutoff:3.500A) Processing helix chain 'F' and resid 284 through 297 removed outlier: 3.567A pdb=" N LEU F 297 " --> pdb=" O ILE F 293 " (cutoff:3.500A) Processing helix chain 'F' and resid 306 through 309 removed outlier: 3.980A pdb=" N ILE F 309 " --> pdb=" O ASN F 306 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 306 through 309' Processing helix chain 'F' and resid 310 through 319 removed outlier: 4.174A pdb=" N LEU F 314 " --> pdb=" O SER F 310 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG F 317 " --> pdb=" O THR F 313 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE F 318 " --> pdb=" O LEU F 314 " (cutoff:3.500A) Processing helix chain 'F' and resid 323 through 328 removed outlier: 3.983A pdb=" N LEU F 327 " --> pdb=" O PHE F 324 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 349 Processing helix chain 'F' and resid 366 through 381 removed outlier: 4.323A pdb=" N ARG F 370 " --> pdb=" O ASP F 366 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N MET F 371 " --> pdb=" O PRO F 367 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N HIS F 378 " --> pdb=" O GLY F 374 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LEU F 379 " --> pdb=" O VAL F 375 " (cutoff:3.500A) Processing helix chain 'F' and resid 391 through 408 Processing helix chain 'F' and resid 465 through 469 removed outlier: 4.037A pdb=" N GLN F 469 " --> pdb=" O VAL F 466 " (cutoff:3.500A) Processing helix chain 'F' and resid 494 through 508 Processing helix chain 'F' and resid 510 through 537 Proline residue: F 521 - end of helix Processing helix chain 'F' and resid 545 through 559 removed outlier: 4.718A pdb=" N LEU F 553 " --> pdb=" O PHE F 549 " (cutoff:3.500A) Proline residue: F 554 - end of helix Processing helix chain 'F' and resid 572 through 582 removed outlier: 4.070A pdb=" N LEU F 576 " --> pdb=" O SER F 572 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N TRP F 577 " --> pdb=" O TRP F 573 " (cutoff:3.500A) Processing helix chain 'F' and resid 595 through 624 removed outlier: 3.842A pdb=" N ILE F 599 " --> pdb=" O VAL F 595 " (cutoff:3.500A) Processing helix chain 'F' and resid 632 through 643 removed outlier: 3.855A pdb=" N PHE F 636 " --> pdb=" O ARG F 632 " (cutoff:3.500A) Processing helix chain 'F' and resid 646 through 653 Processing helix chain 'F' and resid 663 through 672 Processing helix chain 'F' and resid 678 through 691 Processing helix chain 'F' and resid 693 through 698 removed outlier: 3.911A pdb=" N LEU F 697 " --> pdb=" O ASP F 693 " (cutoff:3.500A) Processing helix chain 'F' and resid 717 through 722 Processing helix chain 'F' and resid 745 through 755 Processing helix chain 'F' and resid 757 through 768 Processing helix chain 'F' and resid 791 through 796 Processing helix chain 'F' and resid 829 through 835 removed outlier: 4.099A pdb=" N THR F 835 " --> pdb=" O GLU F 831 " (cutoff:3.500A) Processing helix chain 'F' and resid 864 through 870 removed outlier: 4.815A pdb=" N LEU F 867 " --> pdb=" O GLY F 864 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL F 869 " --> pdb=" O ILE F 866 " (cutoff:3.500A) Processing helix chain 'F' and resid 885 through 890 Processing helix chain 'G' and resid 27 through 47 Processing helix chain 'G' and resid 48 through 50 No H-bonds generated for 'chain 'G' and resid 48 through 50' Processing helix chain 'G' and resid 63 through 77 Processing helix chain 'G' and resid 106 through 112 Processing helix chain 'G' and resid 122 through 142 removed outlier: 4.177A pdb=" N PHE G 126 " --> pdb=" O GLU G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 172 removed outlier: 3.887A pdb=" N LEU G 172 " --> pdb=" O LYS G 169 " (cutoff:3.500A) Processing helix chain 'G' and resid 176 through 189 removed outlier: 3.822A pdb=" N GLY G 189 " --> pdb=" O ASN G 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 210 through 228 removed outlier: 4.084A pdb=" N GLN G 228 " --> pdb=" O ILE G 224 " (cutoff:3.500A) Processing helix chain 'G' and resid 230 through 247 removed outlier: 3.502A pdb=" N ASN G 234 " --> pdb=" O GLN G 230 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER G 235 " --> pdb=" O GLU G 231 " (cutoff:3.500A) Processing helix chain 'G' and resid 251 through 257 removed outlier: 3.807A pdb=" N LEU G 255 " --> pdb=" O SER G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 258 through 260 No H-bonds generated for 'chain 'G' and resid 258 through 260' Processing helix chain 'G' and resid 276 through 281 removed outlier: 4.053A pdb=" N VAL G 281 " --> pdb=" O VAL G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 284 through 296 Processing helix chain 'G' and resid 306 through 310 removed outlier: 3.895A pdb=" N ILE G 309 " --> pdb=" O ASN G 306 " (cutoff:3.500A) Processing helix chain 'G' and resid 311 through 319 removed outlier: 3.825A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N ILE G 318 " --> pdb=" O LEU G 314 " (cutoff:3.500A) Processing helix chain 'G' and resid 323 through 328 removed outlier: 3.850A pdb=" N LEU G 327 " --> pdb=" O PHE G 324 " (cutoff:3.500A) Processing helix chain 'G' and resid 333 through 349 Processing helix chain 'G' and resid 366 through 381 removed outlier: 4.216A pdb=" N ARG G 370 " --> pdb=" O ASP G 366 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET G 371 " --> pdb=" O PRO G 367 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N HIS G 378 " --> pdb=" O GLY G 374 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU G 379 " --> pdb=" O VAL G 375 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE G 381 " --> pdb=" O GLY G 377 " (cutoff:3.500A) Processing helix chain 'G' and resid 391 through 408 Processing helix chain 'G' and resid 465 through 469 removed outlier: 4.011A pdb=" N GLN G 469 " --> pdb=" O VAL G 466 " (cutoff:3.500A) Processing helix chain 'G' and resid 474 through 477 Processing helix chain 'G' and resid 494 through 508 Processing helix chain 'G' and resid 510 through 536 Proline residue: G 521 - end of helix removed outlier: 3.701A pdb=" N ARG G 526 " --> pdb=" O PHE G 522 " (cutoff:3.500A) Processing helix chain 'G' and resid 545 through 559 removed outlier: 4.744A pdb=" N LEU G 553 " --> pdb=" O PHE G 549 " (cutoff:3.500A) Proline residue: G 554 - end of helix Processing helix chain 'G' and resid 572 through 582 removed outlier: 4.035A pdb=" N LEU G 576 " --> pdb=" O SER G 572 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N TRP G 577 " --> pdb=" O TRP G 573 " (cutoff:3.500A) Processing helix chain 'G' and resid 595 through 624 removed outlier: 3.844A pdb=" N ILE G 599 " --> pdb=" O VAL G 595 " (cutoff:3.500A) Processing helix chain 'G' and resid 632 through 643 removed outlier: 4.114A pdb=" N PHE G 636 " --> pdb=" O ARG G 632 " (cutoff:3.500A) Processing helix chain 'G' and resid 645 through 653 removed outlier: 3.945A pdb=" N LYS G 649 " --> pdb=" O PRO G 645 " (cutoff:3.500A) Processing helix chain 'G' and resid 663 through 672 removed outlier: 3.584A pdb=" N LEU G 672 " --> pdb=" O ARG G 668 " (cutoff:3.500A) Processing helix chain 'G' and resid 678 through 691 Processing helix chain 'G' and resid 717 through 722 Processing helix chain 'G' and resid 745 through 755 Processing helix chain 'G' and resid 757 through 769 Processing helix chain 'G' and resid 791 through 796 Processing helix chain 'G' and resid 829 through 835 removed outlier: 3.931A pdb=" N THR G 835 " --> pdb=" O GLU G 831 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 870 removed outlier: 4.827A pdb=" N LEU G 867 " --> pdb=" O GLY G 864 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL G 869 " --> pdb=" O ILE G 866 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU G 870 " --> pdb=" O LEU G 867 " (cutoff:3.500A) Processing helix chain 'G' and resid 885 through 890 Processing helix chain 'H' and resid 30 through 48 Processing helix chain 'H' and resid 64 through 73 Processing helix chain 'H' and resid 105 through 113 removed outlier: 4.267A pdb=" N GLU H 109 " --> pdb=" O ASP H 105 " (cutoff:3.500A) Processing helix chain 'H' and resid 122 through 142 Processing helix chain 'H' and resid 161 through 164 Processing helix chain 'H' and resid 170 through 175 removed outlier: 3.940A pdb=" N VAL H 174 " --> pdb=" O ASN H 170 " (cutoff:3.500A) Processing helix chain 'H' and resid 178 through 189 removed outlier: 3.845A pdb=" N ALA H 186 " --> pdb=" O MET H 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 210 through 225 Processing helix chain 'H' and resid 228 through 246 Processing helix chain 'H' and resid 254 through 258 removed outlier: 3.512A pdb=" N ASP H 257 " --> pdb=" O VAL H 254 " (cutoff:3.500A) Processing helix chain 'H' and resid 274 through 280 removed outlier: 4.210A pdb=" N VAL H 278 " --> pdb=" O ASN H 274 " (cutoff:3.500A) Processing helix chain 'H' and resid 284 through 297 removed outlier: 3.726A pdb=" N LEU H 297 " --> pdb=" O ILE H 293 " (cutoff:3.500A) Processing helix chain 'H' and resid 308 through 312 removed outlier: 3.711A pdb=" N ILE H 312 " --> pdb=" O ILE H 309 " (cutoff:3.500A) Processing helix chain 'H' and resid 313 through 318 Processing helix chain 'H' and resid 322 through 328 Processing helix chain 'H' and resid 333 through 349 Processing helix chain 'H' and resid 367 through 381 removed outlier: 4.187A pdb=" N HIS H 378 " --> pdb=" O GLY H 374 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU H 379 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing helix chain 'H' and resid 391 through 408 Processing helix chain 'H' and resid 437 through 440 Processing helix chain 'H' and resid 474 through 477 removed outlier: 3.512A pdb=" N ILE H 477 " --> pdb=" O TYR H 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 474 through 477' Processing helix chain 'H' and resid 494 through 508 Processing helix chain 'H' and resid 509 through 537 Proline residue: H 521 - end of helix Processing helix chain 'H' and resid 545 through 559 removed outlier: 4.774A pdb=" N LEU H 553 " --> pdb=" O PHE H 549 " (cutoff:3.500A) Proline residue: H 554 - end of helix Processing helix chain 'H' and resid 573 through 581 removed outlier: 4.251A pdb=" N TRP H 577 " --> pdb=" O TRP H 573 " (cutoff:3.500A) Processing helix chain 'H' and resid 590 through 594 removed outlier: 3.919A pdb=" N GLU H 594 " --> pdb=" O GLU H 591 " (cutoff:3.500A) Processing helix chain 'H' and resid 595 through 624 Processing helix chain 'H' and resid 632 through 643 removed outlier: 4.049A pdb=" N ASP H 643 " --> pdb=" O ALA H 639 " (cutoff:3.500A) Processing helix chain 'H' and resid 645 through 659 Processing helix chain 'H' and resid 662 through 670 removed outlier: 3.636A pdb=" N MET H 666 " --> pdb=" O ASN H 662 " (cutoff:3.500A) Processing helix chain 'H' and resid 678 through 691 Processing helix chain 'H' and resid 693 through 697 Processing helix chain 'H' and resid 717 through 725 Processing helix chain 'H' and resid 745 through 756 Processing helix chain 'H' and resid 757 through 768 Processing helix chain 'H' and resid 791 through 797 Processing helix chain 'H' and resid 829 through 839 Proline residue: H 836 - end of helix Processing helix chain 'H' and resid 864 through 868 removed outlier: 4.479A pdb=" N LEU H 867 " --> pdb=" O GLY H 864 " (cutoff:3.500A) Processing helix chain 'H' and resid 885 through 890 Processing helix chain 'H' and resid 891 through 893 No H-bonds generated for 'chain 'H' and resid 891 through 893' Processing helix chain 'I' and resid 30 through 48 Processing helix chain 'I' and resid 64 through 73 Processing helix chain 'I' and resid 105 through 113 removed outlier: 4.410A pdb=" N GLU I 109 " --> pdb=" O ASP I 105 " (cutoff:3.500A) Processing helix chain 'I' and resid 122 through 142 Processing helix chain 'I' and resid 161 through 164 removed outlier: 3.603A pdb=" N LEU I 164 " --> pdb=" O PRO I 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 161 through 164' Processing helix chain 'I' and resid 170 through 175 removed outlier: 4.355A pdb=" N VAL I 174 " --> pdb=" O ASN I 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 176 through 189 removed outlier: 3.837A pdb=" N ALA I 186 " --> pdb=" O MET I 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 210 through 226 Processing helix chain 'I' and resid 228 through 246 Processing helix chain 'I' and resid 254 through 258 Processing helix chain 'I' and resid 274 through 280 removed outlier: 4.211A pdb=" N VAL I 278 " --> pdb=" O ASN I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 284 through 297 removed outlier: 3.518A pdb=" N LEU I 297 " --> pdb=" O ILE I 293 " (cutoff:3.500A) Processing helix chain 'I' and resid 313 through 318 removed outlier: 3.510A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) Processing helix chain 'I' and resid 322 through 328 Processing helix chain 'I' and resid 333 through 349 Processing helix chain 'I' and resid 366 through 381 removed outlier: 4.296A pdb=" N ARG I 370 " --> pdb=" O ASP I 366 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N HIS I 378 " --> pdb=" O GLY I 374 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU I 379 " --> pdb=" O VAL I 375 " (cutoff:3.500A) Processing helix chain 'I' and resid 391 through 408 Processing helix chain 'I' and resid 437 through 440 Processing helix chain 'I' and resid 474 through 477 removed outlier: 3.538A pdb=" N ILE I 477 " --> pdb=" O TYR I 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 474 through 477' Processing helix chain 'I' and resid 494 through 508 Processing helix chain 'I' and resid 509 through 537 Proline residue: I 521 - end of helix Processing helix chain 'I' and resid 545 through 559 removed outlier: 4.726A pdb=" N LEU I 553 " --> pdb=" O PHE I 549 " (cutoff:3.500A) Proline residue: I 554 - end of helix Processing helix chain 'I' and resid 573 through 582 removed outlier: 4.248A pdb=" N TRP I 577 " --> pdb=" O TRP I 573 " (cutoff:3.500A) Processing helix chain 'I' and resid 590 through 594 removed outlier: 3.853A pdb=" N GLU I 594 " --> pdb=" O GLU I 591 " (cutoff:3.500A) Processing helix chain 'I' and resid 595 through 624 Processing helix chain 'I' and resid 632 through 643 removed outlier: 4.158A pdb=" N ASP I 643 " --> pdb=" O ALA I 639 " (cutoff:3.500A) Processing helix chain 'I' and resid 645 through 659 Processing helix chain 'I' and resid 662 through 670 removed outlier: 3.646A pdb=" N MET I 666 " --> pdb=" O ASN I 662 " (cutoff:3.500A) Processing helix chain 'I' and resid 678 through 691 Processing helix chain 'I' and resid 692 through 697 removed outlier: 5.834A pdb=" N GLU I 695 " --> pdb=" O ASN I 692 " (cutoff:3.500A) Processing helix chain 'I' and resid 717 through 725 removed outlier: 3.533A pdb=" N PHE I 721 " --> pdb=" O ASP I 717 " (cutoff:3.500A) Processing helix chain 'I' and resid 745 through 756 Processing helix chain 'I' and resid 757 through 768 Processing helix chain 'I' and resid 791 through 797 Processing helix chain 'I' and resid 829 through 839 removed outlier: 3.522A pdb=" N ASN I 834 " --> pdb=" O GLU I 831 " (cutoff:3.500A) Proline residue: I 836 - end of helix Processing helix chain 'I' and resid 864 through 870 removed outlier: 5.693A pdb=" N LEU I 867 " --> pdb=" O GLY I 864 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N VAL I 869 " --> pdb=" O ILE I 866 " (cutoff:3.500A) Processing helix chain 'I' and resid 885 through 890 Processing helix chain 'I' and resid 891 through 893 No H-bonds generated for 'chain 'I' and resid 891 through 893' Processing helix chain 'J' and resid 30 through 48 Processing helix chain 'J' and resid 64 through 73 Processing helix chain 'J' and resid 105 through 113 removed outlier: 4.397A pdb=" N GLU J 109 " --> pdb=" O ASP J 105 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 142 Processing helix chain 'J' and resid 161 through 164 Processing helix chain 'J' and resid 176 through 189 removed outlier: 3.968A pdb=" N ALA J 186 " --> pdb=" O MET J 182 " (cutoff:3.500A) Processing helix chain 'J' and resid 210 through 225 Processing helix chain 'J' and resid 228 through 246 Processing helix chain 'J' and resid 254 through 258 Processing helix chain 'J' and resid 274 through 280 removed outlier: 3.992A pdb=" N VAL J 278 " --> pdb=" O ASN J 274 " (cutoff:3.500A) Processing helix chain 'J' and resid 284 through 297 removed outlier: 3.766A pdb=" N LEU J 297 " --> pdb=" O ILE J 293 " (cutoff:3.500A) Processing helix chain 'J' and resid 308 through 312 removed outlier: 3.590A pdb=" N ILE J 312 " --> pdb=" O ILE J 309 " (cutoff:3.500A) Processing helix chain 'J' and resid 313 through 318 removed outlier: 3.619A pdb=" N ARG J 317 " --> pdb=" O THR J 313 " (cutoff:3.500A) Processing helix chain 'J' and resid 322 through 328 Processing helix chain 'J' and resid 333 through 349 Processing helix chain 'J' and resid 366 through 381 removed outlier: 4.444A pdb=" N ARG J 370 " --> pdb=" O ASP J 366 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N HIS J 378 " --> pdb=" O GLY J 374 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU J 379 " --> pdb=" O VAL J 375 " (cutoff:3.500A) Processing helix chain 'J' and resid 391 through 408 Processing helix chain 'J' and resid 437 through 440 Processing helix chain 'J' and resid 474 through 477 removed outlier: 3.521A pdb=" N ILE J 477 " --> pdb=" O TYR J 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 474 through 477' Processing helix chain 'J' and resid 494 through 507 Processing helix chain 'J' and resid 509 through 538 Proline residue: J 521 - end of helix removed outlier: 3.708A pdb=" N LEU J 538 " --> pdb=" O ILE J 534 " (cutoff:3.500A) Processing helix chain 'J' and resid 545 through 559 removed outlier: 4.629A pdb=" N LEU J 553 " --> pdb=" O PHE J 549 " (cutoff:3.500A) Proline residue: J 554 - end of helix Processing helix chain 'J' and resid 573 through 581 removed outlier: 4.202A pdb=" N TRP J 577 " --> pdb=" O TRP J 573 " (cutoff:3.500A) Processing helix chain 'J' and resid 590 through 594 removed outlier: 4.072A pdb=" N GLU J 594 " --> pdb=" O GLU J 591 " (cutoff:3.500A) Processing helix chain 'J' and resid 595 through 624 Processing helix chain 'J' and resid 632 through 643 removed outlier: 4.070A pdb=" N ASP J 643 " --> pdb=" O ALA J 639 " (cutoff:3.500A) Processing helix chain 'J' and resid 645 through 659 Processing helix chain 'J' and resid 662 through 670 removed outlier: 3.629A pdb=" N MET J 666 " --> pdb=" O ASN J 662 " (cutoff:3.500A) Processing helix chain 'J' and resid 678 through 691 Processing helix chain 'J' and resid 692 through 697 removed outlier: 5.748A pdb=" N GLU J 695 " --> pdb=" O ASN J 692 " (cutoff:3.500A) Processing helix chain 'J' and resid 717 through 725 Processing helix chain 'J' and resid 745 through 756 Processing helix chain 'J' and resid 757 through 768 Processing helix chain 'J' and resid 791 through 797 Processing helix chain 'J' and resid 829 through 839 removed outlier: 3.529A pdb=" N ASN J 834 " --> pdb=" O GLU J 831 " (cutoff:3.500A) Proline residue: J 836 - end of helix Processing helix chain 'J' and resid 864 through 866 No H-bonds generated for 'chain 'J' and resid 864 through 866' Processing helix chain 'J' and resid 885 through 890 Processing helix chain 'K' and resid 30 through 48 Processing helix chain 'K' and resid 64 through 73 Processing helix chain 'K' and resid 105 through 113 removed outlier: 4.408A pdb=" N GLU K 109 " --> pdb=" O ASP K 105 " (cutoff:3.500A) Processing helix chain 'K' and resid 122 through 142 Processing helix chain 'K' and resid 161 through 164 Processing helix chain 'K' and resid 170 through 175 removed outlier: 4.238A pdb=" N VAL K 174 " --> pdb=" O ASN K 170 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU K 175 " --> pdb=" O VAL K 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 170 through 175' Processing helix chain 'K' and resid 176 through 189 removed outlier: 3.898A pdb=" N ALA K 186 " --> pdb=" O MET K 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 210 through 225 Processing helix chain 'K' and resid 228 through 246 Processing helix chain 'K' and resid 254 through 259 removed outlier: 3.857A pdb=" N PHE K 258 " --> pdb=" O LEU K 255 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ARG K 259 " --> pdb=" O THR K 256 " (cutoff:3.500A) Processing helix chain 'K' and resid 274 through 280 removed outlier: 4.125A pdb=" N VAL K 278 " --> pdb=" O ASN K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 284 through 297 removed outlier: 3.585A pdb=" N LEU K 297 " --> pdb=" O ILE K 293 " (cutoff:3.500A) Processing helix chain 'K' and resid 313 through 318 removed outlier: 3.878A pdb=" N ARG K 317 " --> pdb=" O THR K 313 " (cutoff:3.500A) Processing helix chain 'K' and resid 322 through 328 Processing helix chain 'K' and resid 333 through 349 Processing helix chain 'K' and resid 366 through 381 removed outlier: 4.583A pdb=" N ARG K 370 " --> pdb=" O ASP K 366 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N HIS K 378 " --> pdb=" O GLY K 374 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEU K 379 " --> pdb=" O VAL K 375 " (cutoff:3.500A) Processing helix chain 'K' and resid 391 through 408 Processing helix chain 'K' and resid 437 through 440 Processing helix chain 'K' and resid 474 through 477 Processing helix chain 'K' and resid 494 through 508 Processing helix chain 'K' and resid 509 through 537 Proline residue: K 521 - end of helix Processing helix chain 'K' and resid 545 through 559 removed outlier: 4.552A pdb=" N LEU K 553 " --> pdb=" O PHE K 549 " (cutoff:3.500A) Proline residue: K 554 - end of helix Processing helix chain 'K' and resid 573 through 581 removed outlier: 4.362A pdb=" N TRP K 577 " --> pdb=" O TRP K 573 " (cutoff:3.500A) Processing helix chain 'K' and resid 590 through 594 removed outlier: 4.118A pdb=" N GLU K 594 " --> pdb=" O GLU K 591 " (cutoff:3.500A) Processing helix chain 'K' and resid 595 through 624 removed outlier: 3.695A pdb=" N GLN K 621 " --> pdb=" O LEU K 617 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ARG K 622 " --> pdb=" O SER K 618 " (cutoff:3.500A) Processing helix chain 'K' and resid 632 through 643 removed outlier: 4.177A pdb=" N ASP K 643 " --> pdb=" O ALA K 639 " (cutoff:3.500A) Processing helix chain 'K' and resid 645 through 659 Processing helix chain 'K' and resid 662 through 672 removed outlier: 3.646A pdb=" N MET K 666 " --> pdb=" O ASN K 662 " (cutoff:3.500A) Processing helix chain 'K' and resid 678 through 691 Processing helix chain 'K' and resid 692 through 697 removed outlier: 5.707A pdb=" N GLU K 695 " --> pdb=" O ASN K 692 " (cutoff:3.500A) Processing helix chain 'K' and resid 717 through 725 Processing helix chain 'K' and resid 745 through 756 Processing helix chain 'K' and resid 757 through 768 Processing helix chain 'K' and resid 791 through 797 Processing helix chain 'K' and resid 829 through 839 Proline residue: K 836 - end of helix Processing helix chain 'K' and resid 864 through 866 No H-bonds generated for 'chain 'K' and resid 864 through 866' Processing helix chain 'K' and resid 885 through 890 Processing helix chain 'L' and resid 9 through 16 Processing helix chain 'L' and resid 16 through 23 Processing helix chain 'L' and resid 136 through 147 Processing helix chain 'L' and resid 166 through 174 Processing helix chain 'L' and resid 176 through 197 removed outlier: 3.575A pdb=" N VAL L 180 " --> pdb=" O SER L 176 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLY L 197 " --> pdb=" O LYS L 193 " (cutoff:3.500A) Processing helix chain 'L' and resid 244 through 253 Processing helix chain 'L' and resid 276 through 280 removed outlier: 4.113A pdb=" N VAL L 280 " --> pdb=" O LYS L 277 " (cutoff:3.500A) Processing helix chain 'L' and resid 294 through 304 Processing helix chain 'L' and resid 317 through 329 removed outlier: 3.622A pdb=" N GLU L 321 " --> pdb=" O ASP L 317 " (cutoff:3.500A) Processing helix chain 'M' and resid 9 through 16 Processing helix chain 'M' and resid 16 through 23 Processing helix chain 'M' and resid 136 through 147 Processing helix chain 'M' and resid 166 through 174 removed outlier: 3.508A pdb=" N GLN M 170 " --> pdb=" O GLU M 166 " (cutoff:3.500A) Processing helix chain 'M' and resid 176 through 196 Processing helix chain 'M' and resid 244 through 253 Processing helix chain 'M' and resid 275 through 279 removed outlier: 3.611A pdb=" N VAL M 279 " --> pdb=" O ILE M 276 " (cutoff:3.500A) Processing helix chain 'M' and resid 294 through 305 removed outlier: 3.983A pdb=" N LYS M 305 " --> pdb=" O GLU M 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 317 through 329 removed outlier: 3.694A pdb=" N GLU M 321 " --> pdb=" O ASP M 317 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 16 Processing helix chain 'N' and resid 16 through 23 Processing helix chain 'N' and resid 136 through 147 Processing helix chain 'N' and resid 166 through 174 Processing helix chain 'N' and resid 176 through 197 removed outlier: 3.932A pdb=" N VAL N 180 " --> pdb=" O SER N 176 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA N 181 " --> pdb=" O ARG N 177 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY N 197 " --> pdb=" O LYS N 193 " (cutoff:3.500A) Processing helix chain 'N' and resid 244 through 253 Processing helix chain 'N' and resid 276 through 280 removed outlier: 3.854A pdb=" N VAL N 279 " --> pdb=" O ILE N 276 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N VAL N 280 " --> pdb=" O LYS N 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 276 through 280' Processing helix chain 'N' and resid 294 through 304 Processing helix chain 'N' and resid 317 through 329 removed outlier: 3.600A pdb=" N GLU N 321 " --> pdb=" O ASP N 317 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 23 removed outlier: 5.266A pdb=" N GLU O 18 " --> pdb=" O LYS O 14 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N GLU O 19 " --> pdb=" O ARG O 15 " (cutoff:3.500A) Processing helix chain 'O' and resid 136 through 147 Processing helix chain 'O' and resid 166 through 174 Processing helix chain 'O' and resid 178 through 197 removed outlier: 3.590A pdb=" N GLU O 182 " --> pdb=" O GLU O 178 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY O 197 " --> pdb=" O LYS O 193 " (cutoff:3.500A) Processing helix chain 'O' and resid 244 through 253 Processing helix chain 'O' and resid 275 through 279 removed outlier: 3.506A pdb=" N VAL O 279 " --> pdb=" O ILE O 276 " (cutoff:3.500A) Processing helix chain 'O' and resid 294 through 304 Processing helix chain 'O' and resid 317 through 328 removed outlier: 3.594A pdb=" N GLU O 321 " --> pdb=" O ASP O 317 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 25 through 26 removed outlier: 7.345A pdb=" N THR A 299 " --> pdb=" O THR A 587 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 82 through 83 Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 94 Processing sheet with id=AA4, first strand: chain 'A' and resid 150 through 153 Processing sheet with id=AA5, first strand: chain 'A' and resid 193 through 197 Processing sheet with id=AA6, first strand: chain 'A' and resid 263 through 265 removed outlier: 3.863A pdb=" N MET A 884 " --> pdb=" O ILE A 264 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 353 through 355 Processing sheet with id=AA8, first strand: chain 'A' and resid 416 through 418 removed outlier: 3.701A pdb=" N ILE A 429 " --> pdb=" O TYR A 434 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR A 434 " --> pdb=" O ILE A 429 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 457 through 458 Processing sheet with id=AB1, first strand: chain 'A' and resid 699 through 700 removed outlier: 6.567A pdb=" N THR A 780 " --> pdb=" O THR A 821 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N ILE A 823 " --> pdb=" O THR A 780 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ARG A 782 " --> pdb=" O ILE A 823 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N TYR A 825 " --> pdb=" O ARG A 782 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LYS A 784 " --> pdb=" O TYR A 825 " (cutoff:3.500A) removed outlier: 8.081A pdb=" N ILE A 827 " --> pdb=" O LYS A 784 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N TYR A 786 " --> pdb=" O ILE A 827 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TYR A 728 " --> pdb=" O LEU A 826 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 703 through 705 Processing sheet with id=AB3, first strand: chain 'A' and resid 741 through 743 removed outlier: 6.099A pdb=" N VAL A 742 " --> pdb=" O ARG A 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 800 through 804 Processing sheet with id=AB5, first strand: chain 'B' and resid 17 through 19 Processing sheet with id=AB6, first strand: chain 'B' and resid 82 through 83 Processing sheet with id=AB7, first strand: chain 'B' and resid 91 through 93 Processing sheet with id=AB8, first strand: chain 'B' and resid 151 through 153 Processing sheet with id=AB9, first strand: chain 'B' and resid 193 through 197 removed outlier: 3.660A pdb=" N GLY B 195 " --> pdb=" O VAL B 202 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 263 through 264 Processing sheet with id=AC2, first strand: chain 'B' and resid 299 through 303 removed outlier: 7.201A pdb=" N THR B 299 " --> pdb=" O THR B 587 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 353 through 357 Processing sheet with id=AC4, first strand: chain 'B' and resid 416 through 418 Processing sheet with id=AC5, first strand: chain 'B' and resid 457 through 458 Processing sheet with id=AC6, first strand: chain 'B' and resid 699 through 700 Processing sheet with id=AC7, first strand: chain 'B' and resid 731 through 732 removed outlier: 3.518A pdb=" N VAL B 772 " --> pdb=" O MET B 705 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 708 through 709 removed outlier: 3.747A pdb=" N ASP B 708 " --> pdb=" O THR B 847 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 727 through 729 removed outlier: 6.151A pdb=" N ARG B 782 " --> pdb=" O ILE B 823 " (cutoff:3.500A) removed outlier: 8.145A pdb=" N TYR B 825 " --> pdb=" O ARG B 782 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N LYS B 784 " --> pdb=" O TYR B 825 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N ILE B 827 " --> pdb=" O LYS B 784 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N TYR B 786 " --> pdb=" O ILE B 827 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 801 through 803 Processing sheet with id=AD2, first strand: chain 'C' and resid 271 through 273 removed outlier: 6.359A pdb=" N LEU C 6 " --> pdb=" O SER C 273 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE C 286 " --> pdb=" O LEU C 7 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 133 through 134 removed outlier: 7.122A pdb=" N VAL C 133 " --> pdb=" O ILE C 163 " (cutoff:3.500A) removed outlier: 9.114A pdb=" N VAL C 165 " --> pdb=" O VAL C 133 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE C 162 " --> pdb=" O GLU C 240 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N VAL C 242 " --> pdb=" O ILE C 162 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU C 164 " --> pdb=" O VAL C 242 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'D' and resid 25 through 26 removed outlier: 7.379A pdb=" N THR D 299 " --> pdb=" O THR D 587 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 82 through 83 Processing sheet with id=AD6, first strand: chain 'D' and resid 90 through 94 Processing sheet with id=AD7, first strand: chain 'D' and resid 150 through 153 Processing sheet with id=AD8, first strand: chain 'D' and resid 193 through 197 Processing sheet with id=AD9, first strand: chain 'D' and resid 263 through 265 removed outlier: 3.594A pdb=" N MET D 884 " --> pdb=" O ILE D 264 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 353 through 357 Processing sheet with id=AE2, first strand: chain 'D' and resid 383 through 384 removed outlier: 3.773A pdb=" N PHE D 387 " --> pdb=" O GLY D 384 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 416 through 418 Processing sheet with id=AE4, first strand: chain 'D' and resid 457 through 458 removed outlier: 3.524A pdb=" N GLU D 458 " --> pdb=" O TYR D 471 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 699 through 700 removed outlier: 6.591A pdb=" N THR D 780 " --> pdb=" O THR D 821 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N ILE D 823 " --> pdb=" O THR D 780 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ARG D 782 " --> pdb=" O ILE D 823 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N TYR D 825 " --> pdb=" O ARG D 782 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LYS D 784 " --> pdb=" O TYR D 825 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N ILE D 827 " --> pdb=" O LYS D 784 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N TYR D 786 " --> pdb=" O ILE D 827 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 703 through 709 removed outlier: 4.232A pdb=" N MET D 848 " --> pdb=" O HIS D 706 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N ASP D 708 " --> pdb=" O TYR D 846 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N TYR D 846 " --> pdb=" O ASP D 708 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 741 through 743 removed outlier: 6.184A pdb=" N VAL D 742 " --> pdb=" O ARG D 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'D' and resid 800 through 804 Processing sheet with id=AE9, first strand: chain 'E' and resid 25 through 26 removed outlier: 3.551A pdb=" N GLY E 300 " --> pdb=" O ASP E 26 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N THR E 299 " --> pdb=" O THR E 587 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 82 through 83 Processing sheet with id=AF2, first strand: chain 'E' and resid 90 through 94 Processing sheet with id=AF3, first strand: chain 'E' and resid 150 through 153 Processing sheet with id=AF4, first strand: chain 'E' and resid 193 through 197 Processing sheet with id=AF5, first strand: chain 'E' and resid 263 through 265 removed outlier: 3.703A pdb=" N MET E 884 " --> pdb=" O ILE E 264 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 353 through 357 Processing sheet with id=AF7, first strand: chain 'E' and resid 383 through 384 removed outlier: 3.758A pdb=" N PHE E 387 " --> pdb=" O GLY E 384 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 416 through 418 removed outlier: 3.580A pdb=" N TYR E 434 " --> pdb=" O ILE E 429 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 457 through 458 removed outlier: 3.536A pdb=" N GLU E 458 " --> pdb=" O TYR E 471 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 699 through 700 removed outlier: 6.631A pdb=" N THR E 780 " --> pdb=" O THR E 821 " (cutoff:3.500A) removed outlier: 7.900A pdb=" N ILE E 823 " --> pdb=" O THR E 780 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ARG E 782 " --> pdb=" O ILE E 823 " (cutoff:3.500A) removed outlier: 8.203A pdb=" N TYR E 825 " --> pdb=" O ARG E 782 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N LYS E 784 " --> pdb=" O TYR E 825 " (cutoff:3.500A) removed outlier: 8.008A pdb=" N ILE E 827 " --> pdb=" O LYS E 784 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N TYR E 786 " --> pdb=" O ILE E 827 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 703 through 705 Processing sheet with id=AG3, first strand: chain 'E' and resid 741 through 743 removed outlier: 6.256A pdb=" N VAL E 742 " --> pdb=" O ARG E 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG3 Processing sheet with id=AG4, first strand: chain 'E' and resid 800 through 804 Processing sheet with id=AG5, first strand: chain 'F' and resid 25 through 26 removed outlier: 7.251A pdb=" N THR F 299 " --> pdb=" O THR F 587 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 82 through 83 Processing sheet with id=AG7, first strand: chain 'F' and resid 90 through 94 Processing sheet with id=AG8, first strand: chain 'F' and resid 150 through 153 Processing sheet with id=AG9, first strand: chain 'F' and resid 193 through 197 Processing sheet with id=AH1, first strand: chain 'F' and resid 263 through 265 removed outlier: 3.728A pdb=" N MET F 884 " --> pdb=" O ILE F 264 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 353 through 357 removed outlier: 3.591A pdb=" N VAL F 571 " --> pdb=" O ASP F 356 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'F' and resid 416 through 418 Processing sheet with id=AH4, first strand: chain 'F' and resid 457 through 458 Processing sheet with id=AH5, first strand: chain 'F' and resid 699 through 700 removed outlier: 6.570A pdb=" N THR F 780 " --> pdb=" O THR F 821 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N ILE F 823 " --> pdb=" O THR F 780 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N ARG F 782 " --> pdb=" O ILE F 823 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N TYR F 825 " --> pdb=" O ARG F 782 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N LYS F 784 " --> pdb=" O TYR F 825 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N ILE F 827 " --> pdb=" O LYS F 784 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N TYR F 786 " --> pdb=" O ILE F 827 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'F' and resid 703 through 709 removed outlier: 4.056A pdb=" N MET F 848 " --> pdb=" O HIS F 706 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ASP F 708 " --> pdb=" O TYR F 846 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N TYR F 846 " --> pdb=" O ASP F 708 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'F' and resid 741 through 743 removed outlier: 6.324A pdb=" N VAL F 742 " --> pdb=" O ARG F 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH7 Processing sheet with id=AH8, first strand: chain 'F' and resid 800 through 804 Processing sheet with id=AH9, first strand: chain 'G' and resid 25 through 26 removed outlier: 7.256A pdb=" N THR G 299 " --> pdb=" O THR G 587 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'G' and resid 82 through 83 Processing sheet with id=AI2, first strand: chain 'G' and resid 90 through 94 Processing sheet with id=AI3, first strand: chain 'G' and resid 150 through 153 Processing sheet with id=AI4, first strand: chain 'G' and resid 193 through 197 Processing sheet with id=AI5, first strand: chain 'G' and resid 263 through 265 removed outlier: 3.595A pdb=" N MET G 884 " --> pdb=" O ILE G 264 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'G' and resid 353 through 357 removed outlier: 3.963A pdb=" N VAL G 571 " --> pdb=" O ASP G 356 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'G' and resid 416 through 418 removed outlier: 3.685A pdb=" N ILE G 429 " --> pdb=" O TYR G 434 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR G 434 " --> pdb=" O ILE G 429 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'G' and resid 457 through 458 Processing sheet with id=AI9, first strand: chain 'G' and resid 699 through 700 removed outlier: 6.319A pdb=" N THR G 780 " --> pdb=" O THR G 821 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N ILE G 823 " --> pdb=" O THR G 780 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ARG G 782 " --> pdb=" O ILE G 823 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N TYR G 825 " --> pdb=" O ARG G 782 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N LYS G 784 " --> pdb=" O TYR G 825 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N ILE G 827 " --> pdb=" O LYS G 784 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N TYR G 786 " --> pdb=" O ILE G 827 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR G 728 " --> pdb=" O LEU G 826 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'G' and resid 703 through 709 removed outlier: 3.520A pdb=" N HIS G 706 " --> pdb=" O MET G 848 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N MET G 848 " --> pdb=" O HIS G 706 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP G 708 " --> pdb=" O TYR G 846 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N TYR G 846 " --> pdb=" O ASP G 708 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'G' and resid 741 through 743 removed outlier: 6.135A pdb=" N VAL G 742 " --> pdb=" O ARG G 773 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ2 Processing sheet with id=AJ3, first strand: chain 'G' and resid 800 through 804 Processing sheet with id=AJ4, first strand: chain 'H' and resid 17 through 19 Processing sheet with id=AJ5, first strand: chain 'H' and resid 81 through 83 removed outlier: 3.511A pdb=" N ILE H 144 " --> pdb=" O LYS H 81 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'H' and resid 91 through 93 Processing sheet with id=AJ7, first strand: chain 'H' and resid 150 through 153 Processing sheet with id=AJ8, first strand: chain 'H' and resid 193 through 197 removed outlier: 4.029A pdb=" N GLY H 195 " --> pdb=" O VAL H 202 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'H' and resid 299 through 301 removed outlier: 7.135A pdb=" N THR H 299 " --> pdb=" O THR H 587 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'H' and resid 353 through 357 Processing sheet with id=AK2, first strand: chain 'H' and resid 416 through 418 removed outlier: 3.631A pdb=" N ILE H 429 " --> pdb=" O TYR H 434 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'H' and resid 457 through 458 Processing sheet with id=AK4, first strand: chain 'H' and resid 699 through 700 removed outlier: 6.853A pdb=" N THR H 780 " --> pdb=" O THR H 821 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N ILE H 823 " --> pdb=" O THR H 780 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ARG H 782 " --> pdb=" O ILE H 823 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N TYR H 825 " --> pdb=" O ARG H 782 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS H 784 " --> pdb=" O TYR H 825 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N ILE H 827 " --> pdb=" O LYS H 784 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N TYR H 786 " --> pdb=" O ILE H 827 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'H' and resid 731 through 732 removed outlier: 4.981A pdb=" N TYR H 846 " --> pdb=" O ASP H 708 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ASP H 708 " --> pdb=" O TYR H 846 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N MET H 848 " --> pdb=" O HIS H 706 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N HIS H 706 " --> pdb=" O MET H 848 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL H 772 " --> pdb=" O MET H 705 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'H' and resid 801 through 803 Processing sheet with id=AK7, first strand: chain 'I' and resid 17 through 19 Processing sheet with id=AK8, first strand: chain 'I' and resid 81 through 83 Processing sheet with id=AK9, first strand: chain 'I' and resid 91 through 93 Processing sheet with id=AL1, first strand: chain 'I' and resid 150 through 153 Processing sheet with id=AL2, first strand: chain 'I' and resid 193 through 197 removed outlier: 3.575A pdb=" N GLY I 195 " --> pdb=" O VAL I 202 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'I' and resid 263 through 265 removed outlier: 5.836A pdb=" N ILE I 264 " --> pdb=" O MET I 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL3 Processing sheet with id=AL4, first strand: chain 'I' and resid 299 through 301 removed outlier: 5.861A pdb=" N GLU I 301 " --> pdb=" O PRO I 586 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'I' and resid 353 through 357 removed outlier: 6.399A pdb=" N ILE I 354 " --> pdb=" O LEU I 569 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N VAL I 571 " --> pdb=" O ILE I 354 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ASP I 356 " --> pdb=" O VAL I 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL5 Processing sheet with id=AL6, first strand: chain 'I' and resid 416 through 418 Processing sheet with id=AL7, first strand: chain 'I' and resid 457 through 458 removed outlier: 3.508A pdb=" N GLU I 458 " --> pdb=" O TYR I 471 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'I' and resid 699 through 700 Processing sheet with id=AL9, first strand: chain 'I' and resid 731 through 732 removed outlier: 4.748A pdb=" N THR I 849 " --> pdb=" O HIS I 706 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N HIS I 706 " --> pdb=" O THR I 849 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N VAL I 851 " --> pdb=" O TYR I 704 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N TYR I 704 " --> pdb=" O VAL I 851 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL I 772 " --> pdb=" O MET I 705 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'I' and resid 727 through 729 removed outlier: 6.242A pdb=" N ARG I 782 " --> pdb=" O ILE I 823 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N TYR I 825 " --> pdb=" O ARG I 782 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LYS I 784 " --> pdb=" O TYR I 825 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N ILE I 827 " --> pdb=" O LYS I 784 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N TYR I 786 " --> pdb=" O ILE I 827 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'I' and resid 801 through 803 Processing sheet with id=AM3, first strand: chain 'J' and resid 17 through 19 Processing sheet with id=AM4, first strand: chain 'J' and resid 82 through 83 Processing sheet with id=AM5, first strand: chain 'J' and resid 91 through 93 Processing sheet with id=AM6, first strand: chain 'J' and resid 150 through 153 Processing sheet with id=AM7, first strand: chain 'J' and resid 193 through 197 removed outlier: 3.598A pdb=" N GLY J 195 " --> pdb=" O VAL J 202 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'J' and resid 263 through 265 removed outlier: 5.945A pdb=" N ILE J 264 " --> pdb=" O MET J 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM8 Processing sheet with id=AM9, first strand: chain 'J' and resid 299 through 301 removed outlier: 7.205A pdb=" N THR J 299 " --> pdb=" O THR J 587 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'J' and resid 353 through 357 Processing sheet with id=AN2, first strand: chain 'J' and resid 416 through 418 Processing sheet with id=AN3, first strand: chain 'J' and resid 457 through 458 Processing sheet with id=AN4, first strand: chain 'J' and resid 699 through 700 removed outlier: 6.827A pdb=" N THR J 780 " --> pdb=" O THR J 821 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ILE J 823 " --> pdb=" O THR J 780 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N ARG J 782 " --> pdb=" O ILE J 823 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N TYR J 825 " --> pdb=" O ARG J 782 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N LYS J 784 " --> pdb=" O TYR J 825 " (cutoff:3.500A) removed outlier: 7.962A pdb=" N ILE J 827 " --> pdb=" O LYS J 784 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N TYR J 786 " --> pdb=" O ILE J 827 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'J' and resid 731 through 732 removed outlier: 3.613A pdb=" N VAL J 772 " --> pdb=" O MET J 705 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'J' and resid 801 through 803 Processing sheet with id=AN7, first strand: chain 'K' and resid 17 through 19 removed outlier: 3.520A pdb=" N VAL K 22 " --> pdb=" O GLU K 19 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'K' and resid 82 through 83 Processing sheet with id=AN9, first strand: chain 'K' and resid 91 through 93 Processing sheet with id=AO1, first strand: chain 'K' and resid 150 through 153 Processing sheet with id=AO2, first strand: chain 'K' and resid 193 through 197 Processing sheet with id=AO3, first strand: chain 'K' and resid 263 through 265 Processing sheet with id=AO4, first strand: chain 'K' and resid 299 through 303 removed outlier: 7.382A pdb=" N THR K 299 " --> pdb=" O THR K 587 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'K' and resid 353 through 357 removed outlier: 6.582A pdb=" N ILE K 354 " --> pdb=" O LEU K 569 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N VAL K 571 " --> pdb=" O ILE K 354 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ASP K 356 " --> pdb=" O VAL K 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO5 Processing sheet with id=AO6, first strand: chain 'K' and resid 416 through 418 removed outlier: 3.559A pdb=" N ILE K 429 " --> pdb=" O TYR K 434 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'K' and resid 457 through 458 Processing sheet with id=AO8, first strand: chain 'K' and resid 699 through 700 Processing sheet with id=AO9, first strand: chain 'K' and resid 731 through 732 removed outlier: 3.666A pdb=" N VAL K 772 " --> pdb=" O MET K 705 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'K' and resid 727 through 729 removed outlier: 6.243A pdb=" N ARG K 782 " --> pdb=" O ILE K 823 " (cutoff:3.500A) removed outlier: 8.145A pdb=" N TYR K 825 " --> pdb=" O ARG K 782 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N LYS K 784 " --> pdb=" O TYR K 825 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N ILE K 827 " --> pdb=" O LYS K 784 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N TYR K 786 " --> pdb=" O ILE K 827 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'K' and resid 801 through 803 Processing sheet with id=AP3, first strand: chain 'L' and resid 26 through 28 removed outlier: 5.996A pdb=" N GLN L 26 " --> pdb=" O VAL L 272 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LEU L 6 " --> pdb=" O SER L 273 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'L' and resid 152 through 153 removed outlier: 6.819A pdb=" N VAL L 133 " --> pdb=" O ILE L 163 " (cutoff:3.500A) removed outlier: 9.161A pdb=" N VAL L 165 " --> pdb=" O VAL L 133 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE L 162 " --> pdb=" O GLU L 240 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL L 242 " --> pdb=" O ILE L 162 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N GLU L 164 " --> pdb=" O VAL L 242 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'M' and resid 272 through 273 removed outlier: 6.429A pdb=" N LEU M 6 " --> pdb=" O SER M 273 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'M' and resid 133 through 134 removed outlier: 6.760A pdb=" N VAL M 133 " --> pdb=" O ILE M 163 " (cutoff:3.500A) removed outlier: 8.814A pdb=" N VAL M 165 " --> pdb=" O VAL M 133 " (cutoff:3.500A) removed outlier: 5.975A pdb=" N ILE M 162 " --> pdb=" O GLU M 240 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N VAL M 242 " --> pdb=" O ILE M 162 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N GLU M 164 " --> pdb=" O VAL M 242 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP6 Processing sheet with id=AP7, first strand: chain 'N' and resid 26 through 28 removed outlier: 6.038A pdb=" N GLN N 26 " --> pdb=" O VAL N 272 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N LEU N 6 " --> pdb=" O SER N 273 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'N' and resid 152 through 153 removed outlier: 6.842A pdb=" N VAL N 133 " --> pdb=" O ILE N 163 " (cutoff:3.500A) removed outlier: 9.115A pdb=" N VAL N 165 " --> pdb=" O VAL N 133 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N ILE N 162 " --> pdb=" O GLU N 240 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL N 242 " --> pdb=" O ILE N 162 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N GLU N 164 " --> pdb=" O VAL N 242 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'O' and resid 271 through 273 removed outlier: 6.289A pdb=" N LEU O 6 " --> pdb=" O SER O 273 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'O' and resid 133 through 134 removed outlier: 6.704A pdb=" N VAL O 133 " --> pdb=" O ILE O 163 " (cutoff:3.500A) removed outlier: 8.913A pdb=" N VAL O 165 " --> pdb=" O VAL O 133 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N ILE O 162 " --> pdb=" O GLU O 240 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N VAL O 242 " --> pdb=" O ILE O 162 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLU O 164 " --> pdb=" O VAL O 242 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ1 3485 hydrogen bonds defined for protein. 9843 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 44.50 Time building geometry restraints manager: 16.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 24283 1.34 - 1.46: 14856 1.46 - 1.58: 38411 1.58 - 1.70: 0 1.70 - 1.82: 810 Bond restraints: 78360 Sorted by residual: bond pdb=" C THR G 835 " pdb=" N PRO G 836 " ideal model delta sigma weight residual 1.334 1.365 -0.031 8.40e-03 1.42e+04 1.37e+01 bond pdb=" C THR E 835 " pdb=" N PRO E 836 " ideal model delta sigma weight residual 1.334 1.363 -0.030 8.40e-03 1.42e+04 1.26e+01 bond pdb=" N GLY J 115 " pdb=" CA GLY J 115 " ideal model delta sigma weight residual 1.445 1.476 -0.032 9.20e-03 1.18e+04 1.18e+01 bond pdb=" N MET H 848 " pdb=" CA MET H 848 " ideal model delta sigma weight residual 1.457 1.497 -0.040 1.29e-02 6.01e+03 9.46e+00 bond pdb=" N VAL B 254 " pdb=" CA VAL B 254 " ideal model delta sigma weight residual 1.459 1.496 -0.037 1.25e-02 6.40e+03 8.89e+00 ... (remaining 78355 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.13: 103359 2.13 - 4.26: 2442 4.26 - 6.38: 372 6.38 - 8.51: 57 8.51 - 10.64: 20 Bond angle restraints: 106250 Sorted by residual: angle pdb=" C GLU O 166 " pdb=" N ARG O 167 " pdb=" CA ARG O 167 " ideal model delta sigma weight residual 120.38 125.73 -5.35 1.37e+00 5.33e-01 1.53e+01 angle pdb=" CA TYR I 812 " pdb=" CB TYR I 812 " pdb=" CG TYR I 812 " ideal model delta sigma weight residual 113.90 120.67 -6.77 1.80e+00 3.09e-01 1.42e+01 angle pdb=" CA MET I 503 " pdb=" CB MET I 503 " pdb=" CG MET I 503 " ideal model delta sigma weight residual 114.10 121.58 -7.48 2.00e+00 2.50e-01 1.40e+01 angle pdb=" N GLN G 47 " pdb=" CA GLN G 47 " pdb=" CB GLN G 47 " ideal model delta sigma weight residual 110.46 116.21 -5.75 1.54e+00 4.22e-01 1.39e+01 angle pdb=" C ASP D 768 " pdb=" N ASP D 769 " pdb=" CA ASP D 769 " ideal model delta sigma weight residual 121.54 128.57 -7.03 1.91e+00 2.74e-01 1.35e+01 ... (remaining 106245 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.08: 42775 18.08 - 36.17: 3920 36.17 - 54.25: 664 54.25 - 72.33: 114 72.33 - 90.41: 107 Dihedral angle restraints: 47580 sinusoidal: 19600 harmonic: 27980 Sorted by residual: dihedral pdb=" CA ASP A 739 " pdb=" C ASP A 739 " pdb=" N ARG A 740 " pdb=" CA ARG A 740 " ideal model delta harmonic sigma weight residual 180.00 153.93 26.07 0 5.00e+00 4.00e-02 2.72e+01 dihedral pdb=" CA TYR E 846 " pdb=" C TYR E 846 " pdb=" N THR E 847 " pdb=" CA THR E 847 " ideal model delta harmonic sigma weight residual 180.00 154.61 25.39 0 5.00e+00 4.00e-02 2.58e+01 dihedral pdb=" CA MET H 766 " pdb=" C MET H 766 " pdb=" N ASP H 767 " pdb=" CA ASP H 767 " ideal model delta harmonic sigma weight residual 180.00 155.50 24.50 0 5.00e+00 4.00e-02 2.40e+01 ... (remaining 47577 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 8336 0.046 - 0.092: 2620 0.092 - 0.138: 817 0.138 - 0.184: 117 0.184 - 0.230: 20 Chirality restraints: 11910 Sorted by residual: chirality pdb=" CB ILE D 857 " pdb=" CA ILE D 857 " pdb=" CG1 ILE D 857 " pdb=" CG2 ILE D 857 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.32e+00 chirality pdb=" CB ILE F 857 " pdb=" CA ILE F 857 " pdb=" CG1 ILE F 857 " pdb=" CG2 ILE F 857 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.22 2.00e-01 2.50e+01 1.21e+00 chirality pdb=" CG LEU G 520 " pdb=" CB LEU G 520 " pdb=" CD1 LEU G 520 " pdb=" CD2 LEU G 520 " both_signs ideal model delta sigma weight residual False -2.59 -2.80 0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 11907 not shown) Planarity restraints: 13745 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU M 166 " -0.021 2.00e-02 2.50e+03 4.23e-02 1.79e+01 pdb=" C GLU M 166 " 0.073 2.00e-02 2.50e+03 pdb=" O GLU M 166 " -0.028 2.00e-02 2.50e+03 pdb=" N ARG M 167 " -0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLU A 712 " -0.061 5.00e-02 4.00e+02 9.21e-02 1.36e+01 pdb=" N PRO A 713 " 0.159 5.00e-02 4.00e+02 pdb=" CA PRO A 713 " -0.049 5.00e-02 4.00e+02 pdb=" CD PRO A 713 " -0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 520 " 0.044 5.00e-02 4.00e+02 6.72e-02 7.22e+00 pdb=" N PRO A 521 " -0.116 5.00e-02 4.00e+02 pdb=" CA PRO A 521 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO A 521 " 0.038 5.00e-02 4.00e+02 ... (remaining 13742 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 6453 2.74 - 3.28: 78792 3.28 - 3.82: 125184 3.82 - 4.36: 137962 4.36 - 4.90: 237750 Nonbonded interactions: 586141 Sorted by model distance: nonbonded pdb=" OG1 THR K 313 " pdb=" OE1 GLN K 316 " model vdw 2.202 3.040 nonbonded pdb=" OD1 ASP G 116 " pdb=" N VAL G 117 " model vdw 2.213 3.120 nonbonded pdb=" OG SER I 97 " pdb=" OD1 ASP I 99 " model vdw 2.221 3.040 nonbonded pdb=" OG1 THR H 313 " pdb=" OE1 GLN H 316 " model vdw 2.222 3.040 nonbonded pdb=" OE1 GLN I 702 " pdb=" OH TYR I 704 " model vdw 2.223 3.040 ... (remaining 586136 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 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'B' and (resid 24 through 655 or resid 662 through 806 or resid 811 throu \ gh 892)) selection = (chain 'D' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'E' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'F' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'G' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'H' and (resid 24 through 655 or resid 662 through 806 or resid 811 throu \ gh 892)) selection = (chain 'I' and (resid 24 through 655 or resid 662 through 806 or resid 811 throu \ gh 892)) selection = (chain 'J' and (resid 24 through 655 or resid 662 through 806 or resid 811 throu \ gh 892)) selection = (chain 'K' and (resid 24 through 655 or resid 662 through 806 or resid 811 throu \ gh 892)) } ncs_group { reference = chain 'C' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.600 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: 0.100 Extract box with map and model: 2.340 Check model and map are aligned: 0.450 Set scattering table: 0.550 Process input model: 149.410 Find NCS groups from input model: 3.700 Set up NCS constraints: 0.410 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: 0.030 Load rotamer database and sin/cos tables:2.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 160.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 78360 Z= 0.236 Angle : 0.800 10.640 106250 Z= 0.434 Chirality : 0.050 0.230 11910 Planarity : 0.006 0.092 13745 Dihedral : 14.561 90.414 29480 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 0.01 % Allowed : 0.53 % Favored : 99.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.08), residues: 9425 helix: 0.25 (0.08), residues: 4220 sheet: -0.96 (0.15), residues: 1005 loop : -1.42 (0.09), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP D 637 HIS 0.016 0.002 HIS K 656 PHE 0.041 0.002 PHE A 527 TYR 0.027 0.002 TYR G 497 ARG 0.012 0.001 ARG H 219 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3519 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3518 time to evaluate : 6.581 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: 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: A 295 THR cc_start: 0.8661 (p) cc_final: 0.8430 (p) REVERT: A 338 ASN cc_start: 0.8902 (m-40) cc_final: 0.8683 (m110) REVERT: A 348 MET cc_start: 0.7601 (mmm) cc_final: 0.7348 (mmm) REVERT: A 470 ARG cc_start: 0.7543 (ptt90) cc_final: 0.7220 (ptt90) REVERT: A 481 GLU cc_start: 0.7833 (tp30) cc_final: 0.7575 (tm-30) REVERT: A 483 ILE cc_start: 0.9074 (pt) cc_final: 0.8526 (pt) REVERT: A 517 ARG cc_start: 0.9271 (ptp-170) cc_final: 0.8976 (ttm110) REVERT: A 530 ILE cc_start: 0.8667 (mm) cc_final: 0.8267 (mt) REVERT: A 533 ILE cc_start: 0.9103 (pt) cc_final: 0.8896 (pt) REVERT: A 536 GLU cc_start: 0.7309 (tp30) cc_final: 0.6717 (tp30) REVERT: A 568 VAL cc_start: 0.8914 (m) cc_final: 0.8585 (p) REVERT: A 599 ILE cc_start: 0.8554 (mp) cc_final: 0.8321 (mp) REVERT: A 626 ASP cc_start: 0.8521 (p0) cc_final: 0.7957 (p0) REVERT: A 652 MET cc_start: 0.7309 (mmp) cc_final: 0.6992 (mmm) REVERT: A 827 ILE cc_start: 0.8652 (mp) cc_final: 0.8422 (mm) REVERT: A 835 THR cc_start: 0.8491 (m) cc_final: 0.8024 (p) REVERT: A 839 LEU cc_start: 0.6488 (tp) cc_final: 0.6268 (tp) REVERT: A 880 LYS cc_start: 0.7760 (tptt) cc_final: 0.7457 (tppt) REVERT: B 23 LEU cc_start: 0.8819 (tp) cc_final: 0.8455 (tt) REVERT: B 45 GLN cc_start: 0.8690 (tp40) cc_final: 0.8487 (tp40) REVERT: B 169 LYS cc_start: 0.8572 (tppt) cc_final: 0.8342 (tppt) REVERT: B 216 ILE cc_start: 0.8487 (tp) cc_final: 0.8279 (tp) REVERT: B 218 ASN cc_start: 0.8526 (m-40) cc_final: 0.8254 (m-40) REVERT: B 262 ASP cc_start: 0.8006 (t0) cc_final: 0.7667 (t0) REVERT: B 271 LEU cc_start: 0.8600 (tp) cc_final: 0.8281 (tp) REVERT: B 289 LEU cc_start: 0.8988 (tp) cc_final: 0.8371 (tt) REVERT: B 303 ILE cc_start: 0.8286 (tp) cc_final: 0.8035 (tp) REVERT: B 324 PHE cc_start: 0.7975 (m-80) cc_final: 0.7683 (m-80) REVERT: B 340 VAL cc_start: 0.9347 (t) cc_final: 0.8988 (t) REVERT: B 343 ILE cc_start: 0.8904 (mt) cc_final: 0.8557 (mt) REVERT: B 405 TYR cc_start: 0.7444 (t80) cc_final: 0.7006 (t80) REVERT: B 407 LEU cc_start: 0.9494 (mm) cc_final: 0.9149 (mm) REVERT: B 494 TYR cc_start: 0.7863 (p90) cc_final: 0.7299 (p90) REVERT: B 503 MET cc_start: 0.8252 (mtm) cc_final: 0.7820 (mtm) REVERT: B 529 ARG cc_start: 0.8275 (mtt90) cc_final: 0.8002 (mmm-85) REVERT: B 532 GLN cc_start: 0.8093 (tm-30) cc_final: 0.7650 (tm-30) REVERT: B 592 MET cc_start: 0.7400 (mtp) cc_final: 0.7097 (mtp) REVERT: B 609 VAL cc_start: 0.8782 (t) cc_final: 0.8289 (t) REVERT: B 611 LYS cc_start: 0.8979 (tttm) cc_final: 0.8232 (tptm) REVERT: B 635 HIS cc_start: 0.8117 (m-70) cc_final: 0.7854 (m-70) REVERT: B 666 MET cc_start: 0.7118 (mmp) cc_final: 0.6746 (mmp) REVERT: B 684 GLU cc_start: 0.7957 (mm-30) cc_final: 0.7723 (mm-30) REVERT: C 22 GLN cc_start: 0.8903 (tm-30) cc_final: 0.8510 (tm-30) REVERT: C 144 GLU cc_start: 0.9209 (tt0) cc_final: 0.8911 (mm-30) REVERT: C 182 GLU cc_start: 0.9263 (tt0) cc_final: 0.8932 (pp20) REVERT: C 185 GLU cc_start: 0.8801 (pt0) cc_final: 0.8401 (pt0) REVERT: C 292 ASP cc_start: 0.7831 (m-30) cc_final: 0.6339 (t0) REVERT: D 34 PHE cc_start: 0.8365 (t80) cc_final: 0.8149 (t80) REVERT: D 40 MET cc_start: 0.8950 (tpt) cc_final: 0.8629 (tpp) REVERT: D 92 HIS cc_start: 0.8045 (m90) cc_final: 0.7799 (m90) REVERT: D 109 GLU cc_start: 0.7009 (tm-30) cc_final: 0.6760 (tm-30) REVERT: D 240 GLU cc_start: 0.7209 (tp30) cc_final: 0.6717 (tp30) REVERT: D 242 LEU cc_start: 0.8955 (tp) cc_final: 0.8738 (tp) REVERT: D 247 ARG cc_start: 0.8090 (ttp80) cc_final: 0.7633 (ttp80) REVERT: D 253 GLU cc_start: 0.8238 (pm20) cc_final: 0.7853 (pm20) REVERT: D 338 ASN cc_start: 0.9179 (m-40) cc_final: 0.8783 (m110) REVERT: D 340 VAL cc_start: 0.8715 (p) cc_final: 0.8409 (p) REVERT: D 341 ARG cc_start: 0.9058 (mtp180) cc_final: 0.8520 (ptp-170) REVERT: D 343 ILE cc_start: 0.9146 (mt) cc_final: 0.8934 (mt) REVERT: D 357 LEU cc_start: 0.7985 (tp) cc_final: 0.7737 (tt) REVERT: D 407 LEU cc_start: 0.9197 (mp) cc_final: 0.8872 (mm) REVERT: D 467 HIS cc_start: 0.8074 (p90) cc_final: 0.7843 (p90) REVERT: D 517 ARG cc_start: 0.9014 (ptp-110) cc_final: 0.8754 (mtm180) REVERT: D 530 ILE cc_start: 0.8954 (mt) cc_final: 0.8642 (mt) REVERT: D 537 ASP cc_start: 0.8015 (m-30) cc_final: 0.7647 (m-30) REVERT: D 544 LEU cc_start: 0.9006 (tt) cc_final: 0.8508 (tt) REVERT: D 580 PHE cc_start: 0.9066 (t80) cc_final: 0.8681 (t80) REVERT: D 614 MET cc_start: 0.8790 (mmm) cc_final: 0.8313 (mmm) REVERT: D 641 LEU cc_start: 0.8973 (tt) cc_final: 0.8692 (tt) REVERT: D 663 ILE cc_start: 0.8196 (mm) cc_final: 0.7906 (tp) REVERT: D 681 LEU cc_start: 0.9189 (mm) cc_final: 0.8682 (mm) REVERT: D 752 GLN cc_start: 0.8841 (pt0) cc_final: 0.8535 (pt0) REVERT: D 832 PHE cc_start: 0.8559 (t80) cc_final: 0.8200 (t80) REVERT: D 835 THR cc_start: 0.8638 (m) cc_final: 0.8171 (m) REVERT: D 880 LYS cc_start: 0.7959 (tppt) cc_final: 0.7528 (tppt) REVERT: E 40 MET cc_start: 0.8829 (tpp) cc_final: 0.8436 (tpp) REVERT: E 109 GLU cc_start: 0.7519 (tm-30) cc_final: 0.7122 (tm-30) REVERT: E 180 ARG cc_start: 0.7711 (ttt180) cc_final: 0.7376 (ttp-170) REVERT: E 213 VAL cc_start: 0.8733 (m) cc_final: 0.8400 (p) REVERT: E 220 LEU cc_start: 0.8838 (tp) cc_final: 0.8599 (tp) REVERT: E 239 LEU cc_start: 0.8846 (tp) cc_final: 0.8624 (tt) REVERT: E 279 TRP cc_start: 0.7903 (m100) cc_final: 0.7497 (m100) REVERT: E 341 ARG cc_start: 0.9207 (mtp180) cc_final: 0.8330 (mtm-85) REVERT: E 352 GLN cc_start: 0.7318 (mp10) cc_final: 0.7073 (mp10) REVERT: E 371 MET cc_start: 0.8130 (ptp) cc_final: 0.7633 (ptp) REVERT: E 467 HIS cc_start: 0.7882 (p90) cc_final: 0.7664 (p-80) REVERT: E 470 ARG cc_start: 0.7657 (ptt90) cc_final: 0.7453 (ptm-80) REVERT: E 517 ARG cc_start: 0.9276 (ttm110) cc_final: 0.8848 (mtm-85) REVERT: E 519 MET cc_start: 0.8924 (tpp) cc_final: 0.8706 (ttt) REVERT: E 544 LEU cc_start: 0.8743 (tt) cc_final: 0.8117 (mp) REVERT: E 546 ASP cc_start: 0.8283 (p0) cc_final: 0.8078 (p0) REVERT: E 603 TYR cc_start: 0.8224 (t80) cc_final: 0.7526 (t80) REVERT: E 679 LEU cc_start: 0.8714 (tt) cc_final: 0.8425 (tp) REVERT: E 685 GLU cc_start: 0.7377 (mm-30) cc_final: 0.6794 (mm-30) REVERT: E 847 THR cc_start: 0.8496 (t) cc_final: 0.8058 (t) REVERT: F 92 HIS cc_start: 0.7905 (m90) cc_final: 0.7460 (m90) REVERT: F 109 GLU cc_start: 0.7260 (tm-30) cc_final: 0.6943 (tm-30) REVERT: F 132 LYS cc_start: 0.9185 (mtpp) cc_final: 0.8892 (ttpp) REVERT: F 246 LYS cc_start: 0.9133 (mmtp) cc_final: 0.8567 (mmmm) REVERT: F 341 ARG cc_start: 0.8927 (mtp180) cc_final: 0.8617 (mtm110) REVERT: F 352 GLN cc_start: 0.7854 (mp10) cc_final: 0.7581 (mp10) REVERT: F 378 HIS cc_start: 0.7728 (m90) cc_final: 0.7329 (m90) REVERT: F 394 MET cc_start: 0.8757 (mmm) cc_final: 0.8508 (mmm) REVERT: F 398 LEU cc_start: 0.8806 (tp) cc_final: 0.8248 (tp) REVERT: F 452 TRP cc_start: 0.8734 (t60) cc_final: 0.8429 (t60) REVERT: F 481 GLU cc_start: 0.7828 (tp30) cc_final: 0.7380 (tm-30) REVERT: F 483 ILE cc_start: 0.8977 (pt) cc_final: 0.7388 (pt) REVERT: F 517 ARG cc_start: 0.9035 (mtp85) cc_final: 0.8562 (mtm-85) REVERT: F 530 ILE cc_start: 0.8931 (mt) cc_final: 0.8524 (mt) REVERT: F 544 LEU cc_start: 0.8822 (tt) cc_final: 0.7932 (mp) REVERT: F 568 VAL cc_start: 0.9181 (m) cc_final: 0.8715 (p) REVERT: F 603 TYR cc_start: 0.8075 (t80) cc_final: 0.7681 (t80) REVERT: F 613 ASP cc_start: 0.8178 (m-30) cc_final: 0.7928 (m-30) REVERT: F 681 LEU cc_start: 0.9187 (mm) cc_final: 0.8969 (mm) REVERT: F 752 GLN cc_start: 0.8595 (pt0) cc_final: 0.7557 (pt0) REVERT: G 34 PHE cc_start: 0.8465 (t80) cc_final: 0.8140 (t80) REVERT: G 36 LEU cc_start: 0.9370 (tp) cc_final: 0.9049 (tp) REVERT: G 38 GLU cc_start: 0.8890 (mp0) cc_final: 0.8412 (mp0) REVERT: G 40 MET cc_start: 0.8938 (tpp) cc_final: 0.8663 (tpp) REVERT: G 109 GLU cc_start: 0.7583 (tm-30) cc_final: 0.7064 (tm-30) REVERT: G 130 ILE cc_start: 0.9100 (mm) cc_final: 0.8626 (tt) REVERT: G 232 LEU cc_start: 0.8161 (tt) cc_final: 0.7795 (tt) REVERT: G 253 GLU cc_start: 0.8433 (pm20) cc_final: 0.7843 (pm20) REVERT: G 257 ASP cc_start: 0.7759 (m-30) cc_final: 0.7511 (m-30) REVERT: G 279 TRP cc_start: 0.7690 (m100) cc_final: 0.7279 (m100) REVERT: G 288 ASN cc_start: 0.8485 (m-40) cc_final: 0.7970 (m-40) REVERT: G 291 MET cc_start: 0.7494 (mmm) cc_final: 0.7266 (mmm) REVERT: G 341 ARG cc_start: 0.9225 (mtp180) cc_final: 0.8921 (mtp85) REVERT: G 352 GLN cc_start: 0.8012 (mp10) cc_final: 0.7794 (mp10) REVERT: G 370 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7594 (ttt-90) REVERT: G 398 LEU cc_start: 0.8642 (tp) cc_final: 0.8424 (tp) REVERT: G 498 ASN cc_start: 0.9366 (t0) cc_final: 0.9158 (t0) REVERT: G 504 LEU cc_start: 0.8049 (tp) cc_final: 0.7772 (tp) REVERT: G 517 ARG cc_start: 0.9175 (mtp85) cc_final: 0.8942 (mtm180) REVERT: G 526 ARG cc_start: 0.7874 (ttm110) cc_final: 0.7541 (ttp80) REVERT: G 537 ASP cc_start: 0.8384 (m-30) cc_final: 0.8031 (m-30) REVERT: G 591 GLU cc_start: 0.7854 (tt0) cc_final: 0.7611 (tt0) REVERT: G 732 LEU cc_start: 0.8580 (mp) cc_final: 0.8314 (mp) REVERT: G 885 ASP cc_start: 0.8156 (t0) cc_final: 0.7934 (t70) REVERT: H 133 LYS cc_start: 0.9042 (mmtt) cc_final: 0.8814 (mmmt) REVERT: H 193 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7620 (mm-30) REVERT: H 196 ASN cc_start: 0.8718 (t0) cc_final: 0.8015 (p0) REVERT: H 232 LEU cc_start: 0.9485 (tp) cc_final: 0.9146 (tp) REVERT: H 262 ASP cc_start: 0.7878 (t0) cc_final: 0.7494 (t0) REVERT: H 266 VAL cc_start: 0.8887 (t) cc_final: 0.8625 (p) REVERT: H 271 LEU cc_start: 0.8901 (tp) cc_final: 0.8594 (tp) REVERT: H 280 ASP cc_start: 0.7937 (m-30) cc_final: 0.7512 (m-30) REVERT: H 289 LEU cc_start: 0.8816 (tp) cc_final: 0.8604 (tp) REVERT: H 299 THR cc_start: 0.8683 (m) cc_final: 0.8243 (p) REVERT: H 316 GLN cc_start: 0.8908 (mp10) cc_final: 0.8431 (tp40) REVERT: H 341 ARG cc_start: 0.8229 (ptp90) cc_final: 0.8025 (ptp90) REVERT: H 387 PHE cc_start: 0.6898 (p90) cc_final: 0.6675 (p90) REVERT: H 393 ASN cc_start: 0.7445 (t0) cc_final: 0.7161 (t0) REVERT: H 394 MET cc_start: 0.8402 (ttt) cc_final: 0.8128 (ttt) REVERT: H 498 ASN cc_start: 0.7933 (m-40) cc_final: 0.7680 (m-40) REVERT: H 527 PHE cc_start: 0.8454 (m-80) cc_final: 0.8074 (m-80) REVERT: H 590 ASN cc_start: 0.8274 (t0) cc_final: 0.8066 (m-40) REVERT: H 611 LYS cc_start: 0.8999 (tttm) cc_final: 0.8648 (tttm) REVERT: H 613 ASP cc_start: 0.8291 (m-30) cc_final: 0.8074 (m-30) REVERT: H 614 MET cc_start: 0.8578 (mtp) cc_final: 0.8326 (tpp) REVERT: H 643 ASP cc_start: 0.7962 (t0) cc_final: 0.7727 (t0) REVERT: H 707 ARG cc_start: 0.7616 (mtm180) cc_final: 0.7244 (mtt180) REVERT: H 710 LEU cc_start: 0.8622 (tt) cc_final: 0.8372 (tt) REVERT: H 765 ILE cc_start: 0.9010 (tp) cc_final: 0.8805 (tp) REVERT: H 766 MET cc_start: 0.8019 (ttt) cc_final: 0.7784 (ttt) REVERT: H 767 ASP cc_start: 0.8648 (m-30) cc_final: 0.8416 (m-30) REVERT: I 44 ARG cc_start: 0.7914 (ttt180) cc_final: 0.7520 (ttm170) REVERT: I 45 GLN cc_start: 0.8718 (tp40) cc_final: 0.8469 (tp-100) REVERT: I 175 LEU cc_start: 0.8258 (tp) cc_final: 0.7780 (tp) REVERT: I 199 THR cc_start: 0.8613 (t) cc_final: 0.8319 (m) REVERT: I 218 ASN cc_start: 0.8538 (m-40) cc_final: 0.8328 (t0) REVERT: I 219 ARG cc_start: 0.8720 (tmt-80) cc_final: 0.8505 (tpt90) REVERT: I 229 LEU cc_start: 0.9007 (pt) cc_final: 0.8699 (pp) REVERT: I 238 TRP cc_start: 0.9232 (t60) cc_final: 0.8366 (t60) REVERT: I 255 LEU cc_start: 0.8013 (tp) cc_final: 0.7520 (pt) REVERT: I 266 VAL cc_start: 0.8912 (t) cc_final: 0.8403 (p) REVERT: I 299 THR cc_start: 0.8495 (m) cc_final: 0.8067 (p) REVERT: I 314 LEU cc_start: 0.9507 (mm) cc_final: 0.9215 (mm) REVERT: I 343 ILE cc_start: 0.9284 (mt) cc_final: 0.9029 (mt) REVERT: I 370 ARG cc_start: 0.8078 (ttt-90) cc_final: 0.7862 (ttt180) REVERT: I 404 ASP cc_start: 0.8889 (m-30) cc_final: 0.8610 (m-30) REVERT: I 406 LEU cc_start: 0.9180 (mt) cc_final: 0.8929 (mm) REVERT: I 407 LEU cc_start: 0.9447 (mm) cc_final: 0.9040 (mt) REVERT: I 467 HIS cc_start: 0.7439 (p-80) cc_final: 0.7236 (p-80) REVERT: I 477 ILE cc_start: 0.8577 (pt) cc_final: 0.8337 (mp) REVERT: I 494 TYR cc_start: 0.7145 (p90) cc_final: 0.6376 (p90) REVERT: I 531 ASN cc_start: 0.8426 (m-40) cc_final: 0.8190 (m-40) REVERT: I 532 GLN cc_start: 0.8331 (tm-30) cc_final: 0.7952 (tm-30) REVERT: I 573 TRP cc_start: 0.8385 (m100) cc_final: 0.8171 (m100) REVERT: I 577 TRP cc_start: 0.8300 (t-100) cc_final: 0.7750 (t-100) REVERT: I 592 MET cc_start: 0.8120 (mtt) cc_final: 0.7820 (mtt) REVERT: I 609 VAL cc_start: 0.8658 (t) cc_final: 0.8326 (t) REVERT: I 611 LYS cc_start: 0.9002 (tttm) cc_final: 0.8466 (tptm) REVERT: I 710 LEU cc_start: 0.8891 (tt) cc_final: 0.8615 (tt) REVERT: I 724 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7847 (tp30) REVERT: I 744 TYR cc_start: 0.7632 (m-80) cc_final: 0.7389 (m-10) REVERT: I 780 THR cc_start: 0.8374 (p) cc_final: 0.8050 (p) REVERT: I 826 LEU cc_start: 0.8206 (tt) cc_final: 0.7957 (tt) REVERT: I 892 MET cc_start: 0.7666 (ttm) cc_final: 0.7386 (pmm) REVERT: J 44 ARG cc_start: 0.7582 (ttt180) cc_final: 0.7268 (ttm170) REVERT: J 70 ASP cc_start: 0.8027 (t0) cc_final: 0.7732 (t0) REVERT: J 99 ASP cc_start: 0.8282 (p0) cc_final: 0.7824 (p0) REVERT: J 135 ARG cc_start: 0.8380 (mmt90) cc_final: 0.7822 (mmt90) REVERT: J 192 ILE cc_start: 0.8788 (mt) cc_final: 0.8546 (mt) REVERT: J 232 LEU cc_start: 0.9550 (tp) cc_final: 0.9270 (tt) REVERT: J 238 TRP cc_start: 0.9113 (t60) cc_final: 0.8318 (t60) REVERT: J 240 GLU cc_start: 0.8500 (mp0) cc_final: 0.8270 (mp0) REVERT: J 262 ASP cc_start: 0.8125 (t0) cc_final: 0.7286 (t0) REVERT: J 271 LEU cc_start: 0.8360 (tp) cc_final: 0.8026 (tp) REVERT: J 279 TRP cc_start: 0.9009 (m100) cc_final: 0.8768 (m100) REVERT: J 289 LEU cc_start: 0.8919 (tp) cc_final: 0.8657 (tt) REVERT: J 342 LYS cc_start: 0.8777 (ttmm) cc_final: 0.8543 (ttmm) REVERT: J 343 ILE cc_start: 0.9193 (mt) cc_final: 0.8989 (mt) REVERT: J 365 MET cc_start: 0.8677 (pmm) cc_final: 0.8294 (pmm) REVERT: J 370 ARG cc_start: 0.7979 (tmt170) cc_final: 0.7561 (ttp-170) REVERT: J 375 VAL cc_start: 0.8402 (t) cc_final: 0.8198 (t) REVERT: J 379 LEU cc_start: 0.8873 (mt) cc_final: 0.8623 (mt) REVERT: J 381 PHE cc_start: 0.7803 (m-80) cc_final: 0.7463 (m-80) REVERT: J 402 LEU cc_start: 0.8925 (tt) cc_final: 0.8637 (tp) REVERT: J 494 TYR cc_start: 0.7238 (p90) cc_final: 0.6671 (p90) REVERT: J 530 ILE cc_start: 0.8117 (mm) cc_final: 0.7862 (mm) REVERT: J 611 LYS cc_start: 0.9093 (tttm) cc_final: 0.8856 (tttm) REVERT: J 616 HIS cc_start: 0.7558 (t-90) cc_final: 0.6390 (t70) REVERT: J 637 TRP cc_start: 0.8634 (t-100) cc_final: 0.8420 (t-100) REVERT: J 641 LEU cc_start: 0.8531 (tp) cc_final: 0.8219 (tp) REVERT: J 643 ASP cc_start: 0.8333 (t0) cc_final: 0.7265 (t0) REVERT: J 684 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7931 (mm-30) REVERT: J 719 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8474 (pm20) REVERT: J 841 LEU cc_start: 0.7352 (pt) cc_final: 0.7091 (tp) REVERT: J 892 MET cc_start: 0.7404 (tmm) cc_final: 0.6770 (tmm) REVERT: K 18 LEU cc_start: 0.8837 (tt) cc_final: 0.8607 (tt) REVERT: K 68 LEU cc_start: 0.8795 (tt) cc_final: 0.8594 (tt) REVERT: K 109 GLU cc_start: 0.8587 (pp20) cc_final: 0.8278 (pp20) REVERT: K 279 TRP cc_start: 0.8883 (m100) cc_final: 0.8525 (m100) REVERT: K 280 ASP cc_start: 0.7636 (m-30) cc_final: 0.6813 (m-30) REVERT: K 286 ILE cc_start: 0.8352 (mm) cc_final: 0.8087 (mm) REVERT: K 292 ASN cc_start: 0.7639 (t0) cc_final: 0.7223 (t0) REVERT: K 314 LEU cc_start: 0.9625 (mm) cc_final: 0.9342 (mm) REVERT: K 342 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8441 (ttmm) REVERT: K 343 ILE cc_start: 0.9098 (mt) cc_final: 0.8841 (mt) REVERT: K 365 MET cc_start: 0.9156 (pmm) cc_final: 0.8946 (pmm) REVERT: K 393 ASN cc_start: 0.7640 (t0) cc_final: 0.7166 (t0) REVERT: K 399 ASP cc_start: 0.8307 (m-30) cc_final: 0.8021 (m-30) REVERT: K 410 TYR cc_start: 0.7512 (p90) cc_final: 0.7150 (p90) REVERT: K 425 LEU cc_start: 0.7936 (mt) cc_final: 0.7593 (mt) REVERT: K 436 CYS cc_start: 0.8378 (p) cc_final: 0.8098 (p) REVERT: K 477 ILE cc_start: 0.8847 (pt) cc_final: 0.8611 (mp) REVERT: K 501 LEU cc_start: 0.9031 (mm) cc_final: 0.8179 (mm) REVERT: K 527 PHE cc_start: 0.8941 (m-80) cc_final: 0.8388 (m-80) REVERT: K 529 ARG cc_start: 0.8043 (mtt90) cc_final: 0.7787 (mmm-85) REVERT: K 592 MET cc_start: 0.7463 (mmt) cc_final: 0.6910 (mmt) REVERT: K 638 LYS cc_start: 0.8054 (tptt) cc_final: 0.7797 (tptp) REVERT: K 684 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7197 (mm-30) REVERT: K 721 PHE cc_start: 0.8949 (t80) cc_final: 0.8561 (t80) REVERT: K 798 LEU cc_start: 0.8343 (mt) cc_final: 0.8087 (mp) REVERT: K 825 TYR cc_start: 0.7522 (m-80) cc_final: 0.7212 (m-80) REVERT: L 22 GLN cc_start: 0.9019 (tm-30) cc_final: 0.8490 (tm-30) REVERT: L 29 LEU cc_start: 0.8475 (tt) cc_final: 0.7862 (tt) REVERT: L 144 GLU cc_start: 0.9089 (tt0) cc_final: 0.8846 (mt-10) REVERT: L 146 LYS cc_start: 0.9373 (ttmm) cc_final: 0.9004 (ttmt) REVERT: L 154 TYR cc_start: 0.8818 (t80) cc_final: 0.8502 (t80) REVERT: L 246 LYS cc_start: 0.9174 (tppt) cc_final: 0.8942 (ttpp) REVERT: L 259 MET cc_start: 0.6929 (tmm) cc_final: 0.6524 (tmm) REVERT: L 278 ASP cc_start: 0.8040 (p0) cc_final: 0.7582 (p0) REVERT: L 320 THR cc_start: 0.8951 (p) cc_final: 0.8289 (p) REVERT: L 323 LEU cc_start: 0.9084 (mm) cc_final: 0.8766 (mm) REVERT: M 18 GLU cc_start: 0.8755 (pm20) cc_final: 0.7742 (pm20) REVERT: M 22 GLN cc_start: 0.8936 (tm-30) cc_final: 0.8543 (tm-30) REVERT: M 135 LEU cc_start: 0.8909 (mp) cc_final: 0.8541 (mp) REVERT: M 144 GLU cc_start: 0.8692 (mm-30) cc_final: 0.8282 (mm-30) REVERT: M 156 ASP cc_start: 0.8083 (t0) cc_final: 0.7699 (t0) REVERT: M 162 ILE cc_start: 0.8838 (mt) cc_final: 0.8613 (mt) REVERT: M 278 ASP cc_start: 0.8051 (t0) cc_final: 0.7606 (t0) REVERT: M 320 THR cc_start: 0.8647 (p) cc_final: 0.8444 (m) REVERT: M 322 PHE cc_start: 0.8120 (t80) cc_final: 0.7858 (t80) REVERT: N 11 ASP cc_start: 0.7786 (p0) cc_final: 0.7563 (p0) REVERT: N 182 GLU cc_start: 0.9038 (tt0) cc_final: 0.8830 (tt0) REVERT: N 248 LEU cc_start: 0.9159 (tt) cc_final: 0.8940 (tt) REVERT: N 320 THR cc_start: 0.9475 (m) cc_final: 0.9207 (m) REVERT: O 144 GLU cc_start: 0.8948 (tp30) cc_final: 0.8375 (mm-30) REVERT: O 173 LEU cc_start: 0.9072 (mm) cc_final: 0.8232 (mm) REVERT: O 258 LYS cc_start: 0.7157 (OUTLIER) cc_final: 0.6666 (ttpt) REVERT: O 259 MET cc_start: 0.4363 (mmm) cc_final: 0.4154 (mmm) REVERT: O 320 THR cc_start: 0.9081 (m) cc_final: 0.8750 (t) REVERT: O 323 LEU cc_start: 0.9209 (mm) cc_final: 0.8949 (mm) outliers start: 1 outliers final: 0 residues processed: 3519 average time/residue: 0.7337 time to fit residues: 4360.4253 Evaluate side-chains 2827 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2826 time to evaluate : 7.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 802 optimal weight: 0.9990 chunk 720 optimal weight: 6.9990 chunk 399 optimal weight: 1.9990 chunk 245 optimal weight: 20.0000 chunk 485 optimal weight: 20.0000 chunk 384 optimal weight: 5.9990 chunk 744 optimal weight: 20.0000 chunk 288 optimal weight: 4.9990 chunk 452 optimal weight: 6.9990 chunk 554 optimal weight: 0.3980 chunk 862 optimal weight: 5.9990 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 535 ASN ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 757 GLN B 78 GLN ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 HIS ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 ASN C 170 GLN ** C 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 230 GLN D 244 HIS ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 535 ASN E 45 GLN ** E 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 532 GLN E 535 ASN ** E 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 GLN ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 535 ASN ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 730 ASN G 428 GLN G 535 ASN H 113 GLN H 397 GLN H 581 ASN H 757 GLN I 616 HIS J 743 GLN K 276 GLN K 495 HIS K 523 HIS K 590 ASN K 616 HIS ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 245 GLN O 307 ASN ** O 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 0.2368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 78360 Z= 0.203 Angle : 0.637 15.776 106250 Z= 0.333 Chirality : 0.044 0.207 11910 Planarity : 0.005 0.071 13745 Dihedral : 4.847 24.443 10610 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.51 % Favored : 96.48 % Rotamer: Outliers : 0.22 % Allowed : 4.29 % Favored : 95.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.09), residues: 9425 helix: 0.66 (0.08), residues: 4265 sheet: -0.98 (0.16), residues: 985 loop : -1.16 (0.09), residues: 4175 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP L 132 HIS 0.017 0.001 HIS H 656 PHE 0.022 0.002 PHE M 322 TYR 0.028 0.002 TYR G 603 ARG 0.017 0.001 ARG I 720 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3197 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 3179 time to evaluate : 6.700 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: 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: A 41 GLN cc_start: 0.9029 (tp40) cc_final: 0.8762 (tp40) REVERT: A 133 LYS cc_start: 0.9179 (mtmm) cc_final: 0.8819 (mttp) REVERT: A 167 GLU cc_start: 0.7492 (tp30) cc_final: 0.7237 (tp30) REVERT: A 180 ARG cc_start: 0.7784 (ttm170) cc_final: 0.7495 (ttp-170) REVERT: A 250 TYR cc_start: 0.7994 (m-80) cc_final: 0.7460 (m-80) REVERT: A 278 VAL cc_start: 0.9010 (p) cc_final: 0.8807 (p) REVERT: A 348 MET cc_start: 0.7669 (mmm) cc_final: 0.7411 (mmm) REVERT: A 390 LEU cc_start: 0.7600 (pp) cc_final: 0.7352 (pp) REVERT: A 398 LEU cc_start: 0.8513 (tp) cc_final: 0.8151 (tp) REVERT: A 483 ILE cc_start: 0.9082 (pt) cc_final: 0.8497 (pt) REVERT: A 517 ARG cc_start: 0.9261 (ptp-170) cc_final: 0.8962 (ttm110) REVERT: A 530 ILE cc_start: 0.8587 (mm) cc_final: 0.8296 (mt) REVERT: A 533 ILE cc_start: 0.9238 (pt) cc_final: 0.8612 (pt) REVERT: A 626 ASP cc_start: 0.8729 (p0) cc_final: 0.8181 (p0) REVERT: A 649 LYS cc_start: 0.8610 (mtmt) cc_final: 0.8211 (pttp) REVERT: A 835 THR cc_start: 0.8548 (m) cc_final: 0.8034 (p) REVERT: A 880 LYS cc_start: 0.7954 (tptt) cc_final: 0.7480 (tppt) REVERT: B 45 GLN cc_start: 0.8673 (tp40) cc_final: 0.8444 (tp40) REVERT: B 187 LEU cc_start: 0.9114 (tt) cc_final: 0.8832 (mp) REVERT: B 191 ILE cc_start: 0.9063 (mp) cc_final: 0.8792 (mp) REVERT: B 218 ASN cc_start: 0.8616 (m-40) cc_final: 0.8330 (m-40) REVERT: B 265 TRP cc_start: 0.8026 (m-90) cc_final: 0.7710 (m-90) REVERT: B 271 LEU cc_start: 0.8725 (tp) cc_final: 0.8154 (tp) REVERT: B 289 LEU cc_start: 0.8613 (tp) cc_final: 0.8411 (tt) REVERT: B 317 ARG cc_start: 0.8200 (ttm-80) cc_final: 0.7922 (ttm-80) REVERT: B 340 VAL cc_start: 0.9339 (t) cc_final: 0.9052 (t) REVERT: B 343 ILE cc_start: 0.8874 (mt) cc_final: 0.8673 (mt) REVERT: B 344 TYR cc_start: 0.8319 (m-80) cc_final: 0.8012 (m-80) REVERT: B 371 MET cc_start: 0.8953 (mtp) cc_final: 0.8432 (mpp) REVERT: B 407 LEU cc_start: 0.9495 (mm) cc_final: 0.9137 (mm) REVERT: B 494 TYR cc_start: 0.8047 (p90) cc_final: 0.7532 (p90) REVERT: B 532 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7786 (tm-30) REVERT: B 584 PHE cc_start: 0.8466 (t80) cc_final: 0.8238 (t80) REVERT: B 592 MET cc_start: 0.7664 (mtp) cc_final: 0.7343 (mtp) REVERT: B 609 VAL cc_start: 0.8742 (t) cc_final: 0.8537 (t) REVERT: B 611 LYS cc_start: 0.8954 (tttm) cc_final: 0.8189 (tptm) REVERT: B 616 HIS cc_start: 0.7081 (m-70) cc_final: 0.6662 (m-70) REVERT: B 635 HIS cc_start: 0.8351 (m-70) cc_final: 0.7565 (m-70) REVERT: B 666 MET cc_start: 0.7092 (mmp) cc_final: 0.6889 (mmp) REVERT: B 684 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7509 (mm-30) REVERT: B 688 TRP cc_start: 0.8997 (m100) cc_final: 0.8655 (m100) REVERT: C 22 GLN cc_start: 0.8858 (tm-30) cc_final: 0.8515 (tm-30) REVERT: C 132 TRP cc_start: 0.5883 (m-10) cc_final: 0.4881 (m-10) REVERT: C 144 GLU cc_start: 0.9310 (tt0) cc_final: 0.8919 (mm-30) REVERT: C 147 TYR cc_start: 0.8195 (m-80) cc_final: 0.7917 (m-80) REVERT: C 161 GLN cc_start: 0.6812 (tm-30) cc_final: 0.6450 (tm-30) REVERT: C 185 GLU cc_start: 0.8623 (pt0) cc_final: 0.8258 (pt0) REVERT: C 292 ASP cc_start: 0.8126 (m-30) cc_final: 0.6704 (t0) REVERT: C 320 THR cc_start: 0.8622 (p) cc_final: 0.8389 (p) REVERT: D 34 PHE cc_start: 0.8172 (t80) cc_final: 0.7746 (t80) REVERT: D 40 MET cc_start: 0.8991 (tpt) cc_final: 0.8559 (tpp) REVERT: D 92 HIS cc_start: 0.8077 (m90) cc_final: 0.7864 (m90) REVERT: D 109 GLU cc_start: 0.7020 (tm-30) cc_final: 0.6816 (tm-30) REVERT: D 240 GLU cc_start: 0.7060 (tp30) cc_final: 0.6731 (tp30) REVERT: D 301 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7123 (mm-30) REVERT: D 340 VAL cc_start: 0.8777 (p) cc_final: 0.8475 (p) REVERT: D 341 ARG cc_start: 0.9064 (mtp180) cc_final: 0.8516 (mtp180) REVERT: D 356 ASP cc_start: 0.7842 (t70) cc_final: 0.7603 (t70) REVERT: D 398 LEU cc_start: 0.8587 (tp) cc_final: 0.8270 (tp) REVERT: D 467 HIS cc_start: 0.8255 (p90) cc_final: 0.7982 (p-80) REVERT: D 517 ARG cc_start: 0.9013 (ptp-110) cc_final: 0.8779 (mtm-85) REVERT: D 527 PHE cc_start: 0.9023 (m-80) cc_final: 0.8751 (m-80) REVERT: D 537 ASP cc_start: 0.7992 (m-30) cc_final: 0.7706 (m-30) REVERT: D 570 ASP cc_start: 0.7751 (m-30) cc_final: 0.6967 (m-30) REVERT: D 580 PHE cc_start: 0.9036 (t80) cc_final: 0.8797 (t80) REVERT: D 614 MET cc_start: 0.8697 (mmm) cc_final: 0.8475 (mmm) REVERT: D 681 LEU cc_start: 0.9277 (mm) cc_final: 0.8926 (mm) REVERT: D 685 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7368 (mm-30) REVERT: D 824 PHE cc_start: 0.7009 (p90) cc_final: 0.6754 (p90) REVERT: D 827 ILE cc_start: 0.8564 (mp) cc_final: 0.8288 (mm) REVERT: D 835 THR cc_start: 0.8686 (m) cc_final: 0.8340 (p) REVERT: D 881 MET cc_start: 0.7404 (mmm) cc_final: 0.6976 (mmm) REVERT: E 40 MET cc_start: 0.8858 (tpp) cc_final: 0.8445 (tpp) REVERT: E 109 GLU cc_start: 0.7476 (tm-30) cc_final: 0.7186 (tm-30) REVERT: E 180 ARG cc_start: 0.8032 (ttt180) cc_final: 0.7800 (ttt180) REVERT: E 220 LEU cc_start: 0.8904 (tp) cc_final: 0.8665 (tp) REVERT: E 232 LEU cc_start: 0.8132 (tp) cc_final: 0.7918 (tp) REVERT: E 258 PHE cc_start: 0.8447 (p90) cc_final: 0.8234 (p90) REVERT: E 278 VAL cc_start: 0.8750 (p) cc_final: 0.8480 (p) REVERT: E 279 TRP cc_start: 0.7777 (m100) cc_final: 0.7433 (m100) REVERT: E 301 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6652 (mm-30) REVERT: E 336 GLN cc_start: 0.9248 (mt0) cc_final: 0.9019 (mt0) REVERT: E 340 VAL cc_start: 0.8960 (p) cc_final: 0.8220 (p) REVERT: E 344 TYR cc_start: 0.7635 (m-80) cc_final: 0.7241 (m-80) REVERT: E 352 GLN cc_start: 0.7530 (mp10) cc_final: 0.7099 (mp10) REVERT: E 390 LEU cc_start: 0.8163 (pp) cc_final: 0.7810 (pp) REVERT: E 449 TYR cc_start: 0.7585 (m-80) cc_final: 0.7339 (m-10) REVERT: E 470 ARG cc_start: 0.8155 (ptt90) cc_final: 0.7580 (ptt90) REVERT: E 517 ARG cc_start: 0.9313 (ttm110) cc_final: 0.8816 (mtm-85) REVERT: E 530 ILE cc_start: 0.8822 (mt) cc_final: 0.8539 (mt) REVERT: E 533 ILE cc_start: 0.9173 (pt) cc_final: 0.8842 (pt) REVERT: E 544 LEU cc_start: 0.8950 (tt) cc_final: 0.8201 (mp) REVERT: E 546 ASP cc_start: 0.8171 (p0) cc_final: 0.7876 (p0) REVERT: E 603 TYR cc_start: 0.8102 (t80) cc_final: 0.7771 (t80) REVERT: E 679 LEU cc_start: 0.8603 (tt) cc_final: 0.8280 (tp) REVERT: E 699 LEU cc_start: 0.9402 (mm) cc_final: 0.9170 (mm) REVERT: E 748 ILE cc_start: 0.8617 (pt) cc_final: 0.8379 (pt) REVERT: E 759 ARG cc_start: 0.4935 (ptt90) cc_final: 0.4635 (ptt90) REVERT: E 784 LYS cc_start: 0.9080 (mmtm) cc_final: 0.8871 (mmtm) REVERT: E 827 ILE cc_start: 0.8575 (mp) cc_final: 0.8372 (mp) REVERT: F 41 GLN cc_start: 0.9149 (tp-100) cc_final: 0.8909 (tp-100) REVERT: F 92 HIS cc_start: 0.8040 (m90) cc_final: 0.7786 (m90) REVERT: F 109 GLU cc_start: 0.7356 (tm-30) cc_final: 0.7022 (tm-30) REVERT: F 132 LYS cc_start: 0.9173 (mtpp) cc_final: 0.8903 (ttpp) REVERT: F 246 LYS cc_start: 0.9273 (mmtp) cc_final: 0.9012 (mmmm) REVERT: F 247 ARG cc_start: 0.7889 (tmm160) cc_final: 0.7375 (ttp80) REVERT: F 262 ASP cc_start: 0.7674 (p0) cc_final: 0.6980 (p0) REVERT: F 278 VAL cc_start: 0.9007 (p) cc_final: 0.8785 (p) REVERT: F 341 ARG cc_start: 0.9026 (mtp180) cc_final: 0.8522 (mtm110) REVERT: F 342 LYS cc_start: 0.9426 (ptpt) cc_final: 0.9094 (pttt) REVERT: F 344 TYR cc_start: 0.7791 (m-10) cc_final: 0.7520 (m-10) REVERT: F 352 GLN cc_start: 0.7965 (mp10) cc_final: 0.7683 (mp10) REVERT: F 371 MET cc_start: 0.8492 (ptp) cc_final: 0.8245 (ptp) REVERT: F 378 HIS cc_start: 0.7820 (m90) cc_final: 0.7433 (m90) REVERT: F 394 MET cc_start: 0.8713 (mmm) cc_final: 0.8340 (mmm) REVERT: F 398 LEU cc_start: 0.8783 (tp) cc_final: 0.8300 (tp) REVERT: F 517 ARG cc_start: 0.9127 (mtp85) cc_final: 0.8726 (mtm110) REVERT: F 519 MET cc_start: 0.9110 (tpp) cc_final: 0.8457 (tpp) REVERT: F 544 LEU cc_start: 0.8764 (tt) cc_final: 0.7647 (mp) REVERT: F 568 VAL cc_start: 0.9444 (m) cc_final: 0.8908 (p) REVERT: F 582 ARG cc_start: 0.8580 (mmp-170) cc_final: 0.8048 (mmp-170) REVERT: F 613 ASP cc_start: 0.8624 (m-30) cc_final: 0.8307 (m-30) REVERT: F 681 LEU cc_start: 0.9174 (mm) cc_final: 0.8325 (mm) REVERT: F 752 GLN cc_start: 0.8613 (pt0) cc_final: 0.7754 (pt0) REVERT: F 885 ASP cc_start: 0.8292 (t0) cc_final: 0.6533 (t70) REVERT: G 40 MET cc_start: 0.8966 (tpp) cc_final: 0.8667 (tpp) REVERT: G 92 HIS cc_start: 0.8287 (m90) cc_final: 0.8040 (m90) REVERT: G 109 GLU cc_start: 0.7537 (tm-30) cc_final: 0.7175 (tm-30) REVERT: G 253 GLU cc_start: 0.8254 (pm20) cc_final: 0.8037 (pm20) REVERT: G 262 ASP cc_start: 0.7027 (p0) cc_final: 0.6729 (p0) REVERT: G 279 TRP cc_start: 0.7594 (m100) cc_final: 0.7323 (m100) REVERT: G 341 ARG cc_start: 0.9206 (mtp180) cc_final: 0.8840 (mtp85) REVERT: G 342 LYS cc_start: 0.9094 (ptpp) cc_final: 0.8826 (ptpp) REVERT: G 345 LEU cc_start: 0.8840 (mt) cc_final: 0.8460 (mt) REVERT: G 352 GLN cc_start: 0.8212 (mp10) cc_final: 0.7931 (mp10) REVERT: G 370 ARG cc_start: 0.8173 (ttp80) cc_final: 0.7549 (ttt-90) REVERT: G 371 MET cc_start: 0.8278 (ppp) cc_final: 0.7531 (ppp) REVERT: G 390 LEU cc_start: 0.8406 (pp) cc_final: 0.8131 (pp) REVERT: G 394 MET cc_start: 0.8992 (mtt) cc_final: 0.8598 (mtp) REVERT: G 409 MET cc_start: 0.7994 (mmm) cc_final: 0.7785 (mmm) REVERT: G 517 ARG cc_start: 0.9125 (mtp85) cc_final: 0.8647 (mtm-85) REVERT: G 526 ARG cc_start: 0.8087 (ttm110) cc_final: 0.7696 (ttp80) REVERT: G 537 ASP cc_start: 0.8374 (m-30) cc_final: 0.8018 (m-30) REVERT: G 601 SER cc_start: 0.8751 (p) cc_final: 0.8529 (p) REVERT: G 757 GLN cc_start: 0.8390 (mp10) cc_final: 0.8174 (mp10) REVERT: H 99 ASP cc_start: 0.7854 (p0) cc_final: 0.7301 (p0) REVERT: H 124 GLU cc_start: 0.8319 (pm20) cc_final: 0.7808 (pm20) REVERT: H 132 LYS cc_start: 0.8958 (ttmt) cc_final: 0.8747 (ttpt) REVERT: H 196 ASN cc_start: 0.8662 (t0) cc_final: 0.8431 (p0) REVERT: H 202 VAL cc_start: 0.8286 (m) cc_final: 0.8006 (m) REVERT: H 262 ASP cc_start: 0.7776 (t0) cc_final: 0.7570 (t0) REVERT: H 271 LEU cc_start: 0.8962 (tp) cc_final: 0.8670 (tp) REVERT: H 299 THR cc_start: 0.8679 (m) cc_final: 0.8163 (p) REVERT: H 314 LEU cc_start: 0.9639 (mm) cc_final: 0.9410 (mm) REVERT: H 341 ARG cc_start: 0.8289 (ptp90) cc_final: 0.8044 (ptp90) REVERT: H 345 LEU cc_start: 0.8161 (tp) cc_final: 0.7678 (tp) REVERT: H 371 MET cc_start: 0.7930 (tpp) cc_final: 0.7400 (tpp) REVERT: H 381 PHE cc_start: 0.8253 (m-80) cc_final: 0.7899 (m-80) REVERT: H 611 LYS cc_start: 0.8964 (tttm) cc_final: 0.8709 (tttm) REVERT: H 616 HIS cc_start: 0.6947 (t-170) cc_final: 0.6500 (t-170) REVERT: H 710 LEU cc_start: 0.8664 (tt) cc_final: 0.8437 (tt) REVERT: H 757 GLN cc_start: 0.6899 (mp10) cc_final: 0.6267 (mm-40) REVERT: H 784 LYS cc_start: 0.8617 (ttmm) cc_final: 0.8402 (ttmm) REVERT: H 786 TYR cc_start: 0.7237 (m-80) cc_final: 0.7024 (m-80) REVERT: H 793 ASP cc_start: 0.8652 (p0) cc_final: 0.8357 (p0) REVERT: H 826 LEU cc_start: 0.8301 (pp) cc_final: 0.8054 (pp) REVERT: I 44 ARG cc_start: 0.7897 (ttt180) cc_final: 0.7579 (ttm170) REVERT: I 45 GLN cc_start: 0.8784 (tp40) cc_final: 0.8521 (tp-100) REVERT: I 111 MET cc_start: 0.6461 (tpt) cc_final: 0.6134 (tpt) REVERT: I 175 LEU cc_start: 0.8551 (tp) cc_final: 0.7927 (tp) REVERT: I 184 GLN cc_start: 0.8921 (tp-100) cc_final: 0.8616 (tp-100) REVERT: I 210 SER cc_start: 0.8295 (t) cc_final: 0.7974 (p) REVERT: I 236 ILE cc_start: 0.9208 (mt) cc_final: 0.8771 (tp) REVERT: I 238 TRP cc_start: 0.9199 (t60) cc_final: 0.8121 (t60) REVERT: I 255 LEU cc_start: 0.7906 (tp) cc_final: 0.7532 (pt) REVERT: I 271 LEU cc_start: 0.8505 (tp) cc_final: 0.7536 (tp) REVERT: I 299 THR cc_start: 0.8401 (m) cc_final: 0.7907 (p) REVERT: I 324 PHE cc_start: 0.7532 (m-80) cc_final: 0.7327 (m-80) REVERT: I 343 ILE cc_start: 0.9211 (mt) cc_final: 0.8980 (mt) REVERT: I 371 MET cc_start: 0.8819 (mpp) cc_final: 0.8495 (mpp) REVERT: I 404 ASP cc_start: 0.8926 (m-30) cc_final: 0.8645 (m-30) REVERT: I 439 PHE cc_start: 0.7707 (m-80) cc_final: 0.7444 (m-10) REVERT: I 467 HIS cc_start: 0.7419 (p-80) cc_final: 0.7202 (p-80) REVERT: I 477 ILE cc_start: 0.8601 (pt) cc_final: 0.8354 (mp) REVERT: I 494 TYR cc_start: 0.7349 (p90) cc_final: 0.6701 (p90) REVERT: I 503 MET cc_start: 0.7736 (mmp) cc_final: 0.7288 (mmp) REVERT: I 527 PHE cc_start: 0.8269 (m-80) cc_final: 0.8042 (m-80) REVERT: I 532 GLN cc_start: 0.8380 (tm-30) cc_final: 0.7977 (tm-30) REVERT: I 573 TRP cc_start: 0.8377 (m100) cc_final: 0.8171 (m100) REVERT: I 577 TRP cc_start: 0.8235 (t-100) cc_final: 0.7621 (t-100) REVERT: I 585 GLU cc_start: 0.7024 (mp0) cc_final: 0.6733 (mp0) REVERT: I 592 MET cc_start: 0.8089 (mtt) cc_final: 0.7689 (mtt) REVERT: I 611 LYS cc_start: 0.9034 (tttm) cc_final: 0.8397 (tptm) REVERT: I 666 MET cc_start: 0.7175 (mmp) cc_final: 0.6894 (mmp) REVERT: I 766 MET cc_start: 0.8758 (mmm) cc_final: 0.8250 (tpp) REVERT: I 780 THR cc_start: 0.8621 (p) cc_final: 0.8385 (p) REVERT: J 44 ARG cc_start: 0.7656 (ttt180) cc_final: 0.7244 (ttm170) REVERT: J 70 ASP cc_start: 0.8030 (t0) cc_final: 0.7702 (t0) REVERT: J 124 GLU cc_start: 0.8526 (pm20) cc_final: 0.8155 (pm20) REVERT: J 135 ARG cc_start: 0.8477 (mmt90) cc_final: 0.7596 (mmt90) REVERT: J 180 ARG cc_start: 0.8988 (mtp85) cc_final: 0.8751 (mtp85) REVERT: J 232 LEU cc_start: 0.9509 (tp) cc_final: 0.9278 (tt) REVERT: J 238 TRP cc_start: 0.9065 (t60) cc_final: 0.8327 (t60) REVERT: J 262 ASP cc_start: 0.8219 (t0) cc_final: 0.7644 (t0) REVERT: J 265 TRP cc_start: 0.8100 (m100) cc_final: 0.7875 (m100) REVERT: J 267 LEU cc_start: 0.8621 (mt) cc_final: 0.8365 (mt) REVERT: J 271 LEU cc_start: 0.8222 (tp) cc_final: 0.7719 (tp) REVERT: J 289 LEU cc_start: 0.8978 (tp) cc_final: 0.8692 (tt) REVERT: J 339 ASP cc_start: 0.8431 (m-30) cc_final: 0.8193 (m-30) REVERT: J 342 LYS cc_start: 0.8841 (ttmm) cc_final: 0.8607 (ttmm) REVERT: J 343 ILE cc_start: 0.9210 (mt) cc_final: 0.8979 (mt) REVERT: J 365 MET cc_start: 0.8590 (pmm) cc_final: 0.8194 (pmm) REVERT: J 371 MET cc_start: 0.8699 (mmt) cc_final: 0.8425 (mmt) REVERT: J 380 LEU cc_start: 0.8865 (mm) cc_final: 0.8604 (mm) REVERT: J 381 PHE cc_start: 0.7772 (m-80) cc_final: 0.7430 (m-80) REVERT: J 402 LEU cc_start: 0.8920 (tt) cc_final: 0.8702 (tp) REVERT: J 439 PHE cc_start: 0.7950 (m-10) cc_final: 0.7747 (m-10) REVERT: J 492 MET cc_start: 0.8199 (mpp) cc_final: 0.7958 (mpp) REVERT: J 494 TYR cc_start: 0.7380 (p90) cc_final: 0.6770 (p90) REVERT: J 516 PHE cc_start: 0.8089 (m-10) cc_final: 0.7815 (m-10) REVERT: J 576 LEU cc_start: 0.8930 (mm) cc_final: 0.8660 (mm) REVERT: J 611 LYS cc_start: 0.9184 (tttm) cc_final: 0.8831 (tttm) REVERT: J 614 MET cc_start: 0.7908 (mmm) cc_final: 0.7678 (tpt) REVERT: J 616 HIS cc_start: 0.7512 (OUTLIER) cc_final: 0.6871 (t-170) REVERT: J 643 ASP cc_start: 0.7921 (t0) cc_final: 0.6769 (t0) REVERT: J 688 TRP cc_start: 0.8689 (m100) cc_final: 0.8367 (m100) REVERT: J 705 MET cc_start: 0.7432 (tpt) cc_final: 0.7205 (tpt) REVERT: J 766 MET cc_start: 0.8437 (tpp) cc_final: 0.8123 (tpp) REVERT: J 802 TYR cc_start: 0.7763 (t80) cc_final: 0.7545 (t80) REVERT: J 841 LEU cc_start: 0.7497 (pt) cc_final: 0.7173 (tp) REVERT: J 892 MET cc_start: 0.7281 (tmm) cc_final: 0.6700 (tmm) REVERT: K 18 LEU cc_start: 0.9045 (tt) cc_final: 0.8326 (tt) REVERT: K 37 GLN cc_start: 0.9101 (pp30) cc_final: 0.7720 (pp30) REVERT: K 42 LYS cc_start: 0.9197 (tmtt) cc_final: 0.8896 (tptp) REVERT: K 111 MET cc_start: 0.7268 (tpt) cc_final: 0.6911 (tpp) REVERT: K 174 VAL cc_start: 0.9202 (m) cc_final: 0.8830 (p) REVERT: K 276 GLN cc_start: 0.8415 (OUTLIER) cc_final: 0.6360 (pp30) REVERT: K 280 ASP cc_start: 0.7790 (m-30) cc_final: 0.6847 (m-30) REVERT: K 286 ILE cc_start: 0.8482 (mm) cc_final: 0.8273 (mm) REVERT: K 342 LYS cc_start: 0.8952 (ttmm) cc_final: 0.8513 (ttmm) REVERT: K 343 ILE cc_start: 0.9124 (mt) cc_final: 0.8864 (mt) REVERT: K 345 LEU cc_start: 0.8361 (mt) cc_final: 0.8080 (mt) REVERT: K 399 ASP cc_start: 0.8320 (m-30) cc_final: 0.7971 (m-30) REVERT: K 425 LEU cc_start: 0.8024 (mt) cc_final: 0.7666 (mt) REVERT: K 436 CYS cc_start: 0.8333 (p) cc_final: 0.7983 (p) REVERT: K 470 ARG cc_start: 0.8075 (ptt-90) cc_final: 0.7873 (ptt-90) REVERT: K 477 ILE cc_start: 0.8832 (pt) cc_final: 0.8615 (mm) REVERT: K 501 LEU cc_start: 0.9090 (mm) cc_final: 0.8347 (mm) REVERT: K 527 PHE cc_start: 0.8837 (m-80) cc_final: 0.8547 (m-80) REVERT: K 529 ARG cc_start: 0.8086 (mtt90) cc_final: 0.7818 (mmm-85) REVERT: K 533 ILE cc_start: 0.8716 (tp) cc_final: 0.8458 (tp) REVERT: K 569 LEU cc_start: 0.8786 (tp) cc_final: 0.8536 (tt) REVERT: K 577 TRP cc_start: 0.8657 (t-100) cc_final: 0.8269 (t-100) REVERT: K 592 MET cc_start: 0.7564 (mmt) cc_final: 0.7127 (mmt) REVERT: K 609 VAL cc_start: 0.8937 (t) cc_final: 0.8433 (t) REVERT: K 638 LYS cc_start: 0.8143 (tptt) cc_final: 0.7854 (tptp) REVERT: K 684 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7249 (mm-30) REVERT: K 721 PHE cc_start: 0.8824 (t80) cc_final: 0.8550 (t80) REVERT: K 798 LEU cc_start: 0.8392 (mt) cc_final: 0.7939 (mp) REVERT: K 859 GLU cc_start: 0.7256 (pm20) cc_final: 0.7039 (mp0) REVERT: L 22 GLN cc_start: 0.8821 (tm-30) cc_final: 0.8501 (tm-30) REVERT: L 138 GLU cc_start: 0.9116 (tt0) cc_final: 0.8890 (tt0) REVERT: L 146 LYS cc_start: 0.9392 (ttmm) cc_final: 0.9002 (ttmt) REVERT: L 172 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8755 (tm-30) REVERT: L 173 LEU cc_start: 0.9021 (mm) cc_final: 0.8200 (mm) REVERT: L 190 LEU cc_start: 0.9153 (mm) cc_final: 0.8901 (mm) REVERT: L 246 LYS cc_start: 0.9195 (tppt) cc_final: 0.8983 (ttpp) REVERT: L 278 ASP cc_start: 0.8206 (p0) cc_final: 0.7711 (p0) REVERT: L 323 LEU cc_start: 0.9095 (mm) cc_final: 0.8886 (mm) REVERT: M 135 LEU cc_start: 0.8918 (mp) cc_final: 0.8462 (mp) REVERT: M 156 ASP cc_start: 0.8152 (t0) cc_final: 0.7796 (t0) REVERT: M 173 LEU cc_start: 0.8851 (mm) cc_final: 0.8203 (mm) REVERT: M 249 LEU cc_start: 0.9390 (pp) cc_final: 0.9167 (pp) REVERT: M 278 ASP cc_start: 0.8214 (t0) cc_final: 0.7807 (t0) REVERT: M 281 ARG cc_start: 0.7807 (mtm110) cc_final: 0.7531 (mtp180) REVERT: M 320 THR cc_start: 0.8677 (p) cc_final: 0.8363 (t) REVERT: M 323 LEU cc_start: 0.8975 (mm) cc_final: 0.8734 (mm) REVERT: N 182 GLU cc_start: 0.8944 (tt0) cc_final: 0.8617 (tt0) REVERT: N 186 ARG cc_start: 0.9254 (mmm-85) cc_final: 0.8931 (mmm-85) REVERT: N 248 LEU cc_start: 0.9238 (tt) cc_final: 0.9016 (tt) REVERT: N 259 MET cc_start: 0.8415 (tmm) cc_final: 0.8076 (tmm) REVERT: N 320 THR cc_start: 0.9510 (m) cc_final: 0.9247 (m) REVERT: O 144 GLU cc_start: 0.8956 (tp30) cc_final: 0.8584 (mm-30) REVERT: O 320 THR cc_start: 0.9025 (m) cc_final: 0.8506 (p) REVERT: O 323 LEU cc_start: 0.9237 (mm) cc_final: 0.8989 (mm) outliers start: 18 outliers final: 5 residues processed: 3191 average time/residue: 0.7536 time to fit residues: 4142.1522 Evaluate side-chains 2768 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 2761 time to evaluate : 6.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 479 optimal weight: 6.9990 chunk 267 optimal weight: 6.9990 chunk 718 optimal weight: 5.9990 chunk 587 optimal weight: 6.9990 chunk 237 optimal weight: 7.9990 chunk 864 optimal weight: 5.9990 chunk 933 optimal weight: 7.9990 chunk 769 optimal weight: 7.9990 chunk 857 optimal weight: 3.9990 chunk 294 optimal weight: 9.9990 chunk 693 optimal weight: 9.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 523 HIS A 535 ASN A 635 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 397 GLN ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 ASN C 170 GLN C 324 HIS D 146 HIS ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 397 GLN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 ASN D 730 ASN E 41 GLN ** E 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 397 GLN E 467 HIS E 469 GLN E 531 ASN F 47 GLN F 338 ASN F 450 ASN F 531 ASN ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 730 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN G 467 HIS G 531 ASN G 535 ASN G 730 ASN H 113 GLN H 397 GLN H 588 HIS I 218 ASN ** I 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 616 HIS J 397 GLN K 113 GLN ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 616 HIS ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 161 GLN ** M 294 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 245 GLN ** N 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.3147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.112 78360 Z= 0.300 Angle : 0.677 14.360 106250 Z= 0.361 Chirality : 0.045 0.220 11910 Planarity : 0.005 0.084 13745 Dihedral : 5.013 24.419 10610 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 11.08 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.67 % Favored : 95.31 % Rotamer: Outliers : 0.13 % Allowed : 4.18 % Favored : 95.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.09), residues: 9425 helix: 0.64 (0.08), residues: 4280 sheet: -0.95 (0.15), residues: 1010 loop : -1.17 (0.10), residues: 4135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP M 132 HIS 0.029 0.002 HIS F 495 PHE 0.028 0.002 PHE F 439 TYR 0.027 0.002 TYR I 786 ARG 0.018 0.001 ARG F 789 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3074 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 3063 time to evaluate : 6.592 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: 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: A 41 GLN cc_start: 0.9033 (tp40) cc_final: 0.8820 (tp40) REVERT: A 125 LYS cc_start: 0.8876 (tttp) cc_final: 0.8539 (ttmm) REVERT: A 130 ILE cc_start: 0.9366 (mm) cc_final: 0.9140 (mm) REVERT: A 180 ARG cc_start: 0.7651 (ttm170) cc_final: 0.7438 (ttp-170) REVERT: A 240 GLU cc_start: 0.7861 (tp30) cc_final: 0.7468 (tp30) REVERT: A 250 TYR cc_start: 0.8079 (m-80) cc_final: 0.7702 (m-80) REVERT: A 278 VAL cc_start: 0.9021 (p) cc_final: 0.8620 (p) REVERT: A 398 LEU cc_start: 0.8558 (tp) cc_final: 0.8212 (tp) REVERT: A 406 LEU cc_start: 0.9376 (mt) cc_final: 0.9120 (mt) REVERT: A 481 GLU cc_start: 0.7812 (tm-30) cc_final: 0.7504 (tm-30) REVERT: A 492 MET cc_start: 0.7907 (mpp) cc_final: 0.7684 (mpp) REVERT: A 517 ARG cc_start: 0.9303 (ptp-170) cc_final: 0.9029 (ttm110) REVERT: A 526 ARG cc_start: 0.8518 (ttm110) cc_final: 0.8189 (ttp-110) REVERT: A 530 ILE cc_start: 0.8608 (mm) cc_final: 0.8338 (mt) REVERT: A 533 ILE cc_start: 0.9295 (pt) cc_final: 0.8651 (pt) REVERT: A 570 ASP cc_start: 0.8258 (m-30) cc_final: 0.7994 (m-30) REVERT: A 614 MET cc_start: 0.8409 (mmp) cc_final: 0.8084 (mmm) REVERT: A 626 ASP cc_start: 0.8938 (p0) cc_final: 0.8271 (p0) REVERT: A 649 LYS cc_start: 0.8750 (mtmt) cc_final: 0.8380 (ptpt) REVERT: A 684 GLU cc_start: 0.7053 (tp30) cc_final: 0.6821 (tp30) REVERT: A 826 LEU cc_start: 0.9137 (mt) cc_final: 0.8899 (mt) REVERT: A 835 THR cc_start: 0.8752 (m) cc_final: 0.8309 (p) REVERT: A 880 LYS cc_start: 0.8122 (tptt) cc_final: 0.7658 (tppt) REVERT: B 109 GLU cc_start: 0.8797 (pp20) cc_final: 0.8552 (tm-30) REVERT: B 168 PHE cc_start: 0.7792 (p90) cc_final: 0.7430 (p90) REVERT: B 174 VAL cc_start: 0.9257 (m) cc_final: 0.8839 (p) REVERT: B 187 LEU cc_start: 0.9178 (tt) cc_final: 0.8803 (mp) REVERT: B 262 ASP cc_start: 0.8219 (t0) cc_final: 0.7869 (t0) REVERT: B 289 LEU cc_start: 0.8790 (tp) cc_final: 0.8573 (tt) REVERT: B 317 ARG cc_start: 0.8281 (ttm-80) cc_final: 0.7745 (ttm-80) REVERT: B 343 ILE cc_start: 0.9011 (mt) cc_final: 0.8808 (mt) REVERT: B 345 LEU cc_start: 0.8881 (pp) cc_final: 0.8661 (pp) REVERT: B 371 MET cc_start: 0.9069 (mtp) cc_final: 0.8411 (mpp) REVERT: B 407 LEU cc_start: 0.9391 (mm) cc_final: 0.9064 (mm) REVERT: B 423 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8563 (mp0) REVERT: B 494 TYR cc_start: 0.8245 (p90) cc_final: 0.7618 (p90) REVERT: B 503 MET cc_start: 0.8512 (mtm) cc_final: 0.7842 (mtm) REVERT: B 532 GLN cc_start: 0.8332 (tm-30) cc_final: 0.7885 (tm-30) REVERT: B 533 ILE cc_start: 0.8686 (tp) cc_final: 0.7986 (tp) REVERT: B 592 MET cc_start: 0.7768 (mtp) cc_final: 0.7449 (mtp) REVERT: B 609 VAL cc_start: 0.8866 (t) cc_final: 0.8392 (t) REVERT: B 611 LYS cc_start: 0.9138 (tttm) cc_final: 0.8316 (tptm) REVERT: B 636 PHE cc_start: 0.8376 (m-10) cc_final: 0.8173 (m-80) REVERT: B 684 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7744 (mm-30) REVERT: B 766 MET cc_start: 0.8583 (tpp) cc_final: 0.8168 (tpp) REVERT: C 22 GLN cc_start: 0.8890 (tm-30) cc_final: 0.8465 (tm-30) REVERT: C 144 GLU cc_start: 0.9363 (tt0) cc_final: 0.8812 (mm-30) REVERT: C 185 GLU cc_start: 0.8819 (pt0) cc_final: 0.8349 (pt0) REVERT: D 34 PHE cc_start: 0.8303 (t80) cc_final: 0.7281 (t80) REVERT: D 40 MET cc_start: 0.9014 (tpt) cc_final: 0.8564 (tpp) REVERT: D 92 HIS cc_start: 0.8327 (m90) cc_final: 0.8076 (m90) REVERT: D 180 ARG cc_start: 0.7538 (ttp-170) cc_final: 0.7330 (ttp-170) REVERT: D 227 VAL cc_start: 0.8671 (m) cc_final: 0.8455 (p) REVERT: D 247 ARG cc_start: 0.8421 (mtp-110) cc_final: 0.8137 (mtm110) REVERT: D 263 THR cc_start: 0.8684 (m) cc_final: 0.7474 (m) REVERT: D 341 ARG cc_start: 0.9060 (mtp180) cc_final: 0.8241 (mtp180) REVERT: D 342 LYS cc_start: 0.9096 (ptpp) cc_final: 0.8813 (ptpp) REVERT: D 386 ARG cc_start: 0.8457 (mmm160) cc_final: 0.8229 (mmm160) REVERT: D 390 LEU cc_start: 0.8272 (pp) cc_final: 0.8065 (pp) REVERT: D 436 CYS cc_start: 0.8878 (m) cc_final: 0.8413 (m) REVERT: D 439 PHE cc_start: 0.8134 (m-10) cc_final: 0.7780 (m-10) REVERT: D 467 HIS cc_start: 0.8378 (p90) cc_final: 0.8172 (p-80) REVERT: D 502 ARG cc_start: 0.8960 (mtp180) cc_final: 0.8730 (ptm160) REVERT: D 516 PHE cc_start: 0.9217 (m-10) cc_final: 0.8914 (m-10) REVERT: D 570 ASP cc_start: 0.7850 (m-30) cc_final: 0.7187 (m-30) REVERT: D 577 TRP cc_start: 0.8701 (t60) cc_final: 0.8310 (t60) REVERT: D 580 PHE cc_start: 0.9172 (t80) cc_final: 0.8817 (t80) REVERT: D 681 LEU cc_start: 0.9330 (mm) cc_final: 0.8995 (mm) REVERT: D 685 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7351 (mm-30) REVERT: D 763 ARG cc_start: 0.7148 (mpt180) cc_final: 0.6042 (tpp-160) REVERT: D 827 ILE cc_start: 0.8709 (mp) cc_final: 0.8459 (mm) REVERT: D 832 PHE cc_start: 0.8581 (t80) cc_final: 0.8323 (t80) REVERT: D 835 THR cc_start: 0.8827 (m) cc_final: 0.8498 (p) REVERT: E 40 MET cc_start: 0.8882 (tpp) cc_final: 0.8481 (tpp) REVERT: E 109 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7356 (tm-30) REVERT: E 180 ARG cc_start: 0.7972 (ttt180) cc_final: 0.7738 (ttt180) REVERT: E 228 GLN cc_start: 0.7519 (pp30) cc_final: 0.7305 (pp30) REVERT: E 232 LEU cc_start: 0.8187 (tp) cc_final: 0.7983 (tt) REVERT: E 258 PHE cc_start: 0.8604 (p90) cc_final: 0.8171 (p90) REVERT: E 279 TRP cc_start: 0.7865 (m100) cc_final: 0.7601 (m100) REVERT: E 288 ASN cc_start: 0.8349 (m110) cc_final: 0.7290 (m110) REVERT: E 301 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6842 (mm-30) REVERT: E 336 GLN cc_start: 0.9335 (mt0) cc_final: 0.9103 (mt0) REVERT: E 340 VAL cc_start: 0.8988 (p) cc_final: 0.7987 (p) REVERT: E 341 ARG cc_start: 0.9337 (mtp180) cc_final: 0.8848 (ptm160) REVERT: E 344 TYR cc_start: 0.7684 (m-80) cc_final: 0.7373 (m-80) REVERT: E 348 MET cc_start: 0.8349 (tpt) cc_final: 0.8009 (tpt) REVERT: E 352 GLN cc_start: 0.7851 (mp10) cc_final: 0.7462 (mp10) REVERT: E 371 MET cc_start: 0.8237 (ptp) cc_final: 0.7979 (ptp) REVERT: E 390 LEU cc_start: 0.8283 (pp) cc_final: 0.8062 (pp) REVERT: E 394 MET cc_start: 0.8820 (mmm) cc_final: 0.8390 (mmm) REVERT: E 517 ARG cc_start: 0.9345 (ttm110) cc_final: 0.8829 (mtm-85) REVERT: E 530 ILE cc_start: 0.8666 (mt) cc_final: 0.8410 (mt) REVERT: E 531 ASN cc_start: 0.8273 (t0) cc_final: 0.8069 (t0) REVERT: E 544 LEU cc_start: 0.9036 (tt) cc_final: 0.8154 (mp) REVERT: E 577 TRP cc_start: 0.9012 (t60) cc_final: 0.8806 (t60) REVERT: E 603 TYR cc_start: 0.8315 (t80) cc_final: 0.7999 (t80) REVERT: E 666 MET cc_start: 0.8250 (tmm) cc_final: 0.8049 (tmm) REVERT: E 679 LEU cc_start: 0.8626 (tt) cc_final: 0.8371 (tp) REVERT: E 732 LEU cc_start: 0.8619 (mp) cc_final: 0.8290 (mp) REVERT: E 748 ILE cc_start: 0.8814 (pt) cc_final: 0.8545 (pt) REVERT: E 759 ARG cc_start: 0.5188 (ptt90) cc_final: 0.4284 (ptt180) REVERT: E 784 LYS cc_start: 0.9117 (mmtm) cc_final: 0.8905 (mmtm) REVERT: E 847 THR cc_start: 0.8593 (t) cc_final: 0.8269 (t) REVERT: E 850 LYS cc_start: 0.8722 (mtmt) cc_final: 0.8449 (mtmt) REVERT: E 882 ARG cc_start: 0.7381 (ttt180) cc_final: 0.6576 (mtp180) REVERT: F 47 GLN cc_start: 0.9146 (mp10) cc_final: 0.8944 (mm-40) REVERT: F 92 HIS cc_start: 0.8248 (m90) cc_final: 0.8024 (m90) REVERT: F 132 LYS cc_start: 0.9233 (mtpp) cc_final: 0.8940 (ttpp) REVERT: F 150 THR cc_start: 0.8778 (p) cc_final: 0.8527 (p) REVERT: F 157 GLU cc_start: 0.6468 (tp30) cc_final: 0.6235 (tp30) REVERT: F 232 LEU cc_start: 0.8392 (tt) cc_final: 0.7808 (tt) REVERT: F 278 VAL cc_start: 0.9002 (p) cc_final: 0.8751 (p) REVERT: F 338 ASN cc_start: 0.9207 (m110) cc_final: 0.8918 (m110) REVERT: F 342 LYS cc_start: 0.9450 (ptpt) cc_final: 0.9136 (pttt) REVERT: F 344 TYR cc_start: 0.7768 (m-10) cc_final: 0.7533 (m-10) REVERT: F 352 GLN cc_start: 0.8234 (mp10) cc_final: 0.8032 (mp10) REVERT: F 394 MET cc_start: 0.8852 (mmm) cc_final: 0.8636 (mmt) REVERT: F 398 LEU cc_start: 0.8836 (tp) cc_final: 0.8353 (tp) REVERT: F 409 MET cc_start: 0.7581 (mmt) cc_final: 0.7290 (tpt) REVERT: F 410 TYR cc_start: 0.5833 (p90) cc_final: 0.5500 (p90) REVERT: F 517 ARG cc_start: 0.9156 (mtp85) cc_final: 0.8720 (mtm110) REVERT: F 519 MET cc_start: 0.9148 (tpp) cc_final: 0.8643 (tpp) REVERT: F 530 ILE cc_start: 0.8833 (mt) cc_final: 0.8600 (mt) REVERT: F 544 LEU cc_start: 0.8842 (tt) cc_final: 0.7807 (mp) REVERT: F 611 LYS cc_start: 0.8339 (mmtt) cc_final: 0.8011 (mmtp) REVERT: F 613 ASP cc_start: 0.8737 (m-30) cc_final: 0.8400 (m-30) REVERT: F 669 TRP cc_start: 0.8649 (t60) cc_final: 0.8165 (t60) REVERT: F 681 LEU cc_start: 0.9148 (mm) cc_final: 0.8488 (mm) REVERT: F 684 GLU cc_start: 0.6932 (tp30) cc_final: 0.6717 (tp30) REVERT: F 694 PHE cc_start: 0.7972 (m-10) cc_final: 0.7749 (m-80) REVERT: F 698 MET cc_start: 0.8325 (mtm) cc_final: 0.8011 (mtm) REVERT: F 709 MET cc_start: 0.7476 (mmm) cc_final: 0.6517 (mmm) REVERT: F 752 GLN cc_start: 0.8666 (pt0) cc_final: 0.7618 (pt0) REVERT: F 885 ASP cc_start: 0.8144 (t0) cc_final: 0.7207 (t70) REVERT: G 40 MET cc_start: 0.9042 (tpp) cc_final: 0.8767 (tpp) REVERT: G 41 GLN cc_start: 0.9066 (tm-30) cc_final: 0.8757 (tm-30) REVERT: G 92 HIS cc_start: 0.8371 (m90) cc_final: 0.7869 (m-70) REVERT: G 109 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7426 (tm-30) REVERT: G 170 ASN cc_start: 0.8676 (m-40) cc_final: 0.8442 (m-40) REVERT: G 232 LEU cc_start: 0.8142 (tt) cc_final: 0.7787 (tt) REVERT: G 262 ASP cc_start: 0.6973 (p0) cc_final: 0.6499 (p0) REVERT: G 279 TRP cc_start: 0.7932 (m100) cc_final: 0.7596 (m100) REVERT: G 288 ASN cc_start: 0.8830 (m-40) cc_final: 0.8574 (m-40) REVERT: G 341 ARG cc_start: 0.9170 (mtp180) cc_final: 0.8717 (mtp85) REVERT: G 345 LEU cc_start: 0.8896 (mt) cc_final: 0.8480 (mt) REVERT: G 348 MET cc_start: 0.7975 (mtm) cc_final: 0.7765 (mtm) REVERT: G 352 GLN cc_start: 0.8234 (mp10) cc_final: 0.7997 (mp10) REVERT: G 370 ARG cc_start: 0.8294 (ttp80) cc_final: 0.7953 (ptp-110) REVERT: G 371 MET cc_start: 0.8352 (ppp) cc_final: 0.8088 (ppp) REVERT: G 381 PHE cc_start: 0.8662 (m-80) cc_final: 0.8262 (m-80) REVERT: G 390 LEU cc_start: 0.8561 (pp) cc_final: 0.8331 (pp) REVERT: G 394 MET cc_start: 0.9086 (mtt) cc_final: 0.8730 (mtp) REVERT: G 406 LEU cc_start: 0.8979 (mm) cc_final: 0.8713 (mm) REVERT: G 517 ARG cc_start: 0.9200 (mtp85) cc_final: 0.8740 (mtm-85) REVERT: G 526 ARG cc_start: 0.8266 (ttm110) cc_final: 0.7923 (ttp80) REVERT: G 532 GLN cc_start: 0.7960 (tp40) cc_final: 0.7680 (tp40) REVERT: G 536 GLU cc_start: 0.8239 (tp30) cc_final: 0.7878 (tp30) REVERT: G 537 ASP cc_start: 0.8443 (m-30) cc_final: 0.8069 (m-30) REVERT: G 635 HIS cc_start: 0.8971 (m-70) cc_final: 0.8681 (m-70) REVERT: G 815 ILE cc_start: 0.8819 (tp) cc_final: 0.8616 (tp) REVERT: G 887 THR cc_start: 0.8622 (m) cc_final: 0.8132 (t) REVERT: H 42 LYS cc_start: 0.9140 (tmtt) cc_final: 0.8936 (tptp) REVERT: H 70 ASP cc_start: 0.8293 (t0) cc_final: 0.8089 (t70) REVERT: H 99 ASP cc_start: 0.7569 (p0) cc_final: 0.7177 (p0) REVERT: H 111 MET cc_start: 0.7118 (tpt) cc_final: 0.6797 (tpp) REVERT: H 124 GLU cc_start: 0.8559 (pm20) cc_final: 0.8094 (pm20) REVERT: H 132 LYS cc_start: 0.9024 (ttmt) cc_final: 0.8702 (ttpp) REVERT: H 133 LYS cc_start: 0.9031 (mmtt) cc_final: 0.8556 (mmtm) REVERT: H 178 GLU cc_start: 0.8871 (pp20) cc_final: 0.8557 (tm-30) REVERT: H 182 MET cc_start: 0.9041 (ppp) cc_final: 0.8642 (ppp) REVERT: H 196 ASN cc_start: 0.8674 (t0) cc_final: 0.8449 (p0) REVERT: H 271 LEU cc_start: 0.8929 (tp) cc_final: 0.8611 (tp) REVERT: H 289 LEU cc_start: 0.8780 (tp) cc_final: 0.8546 (tp) REVERT: H 297 LEU cc_start: 0.9398 (tp) cc_final: 0.9156 (tp) REVERT: H 299 THR cc_start: 0.8427 (m) cc_final: 0.8050 (p) REVERT: H 345 LEU cc_start: 0.8158 (tp) cc_final: 0.7786 (tp) REVERT: H 370 ARG cc_start: 0.8412 (tmt170) cc_final: 0.7988 (tmm160) REVERT: H 371 MET cc_start: 0.8104 (tpp) cc_final: 0.7504 (tpp) REVERT: H 380 LEU cc_start: 0.9125 (tp) cc_final: 0.8787 (tp) REVERT: H 381 PHE cc_start: 0.8239 (m-80) cc_final: 0.7702 (m-80) REVERT: H 409 MET cc_start: 0.8275 (ptm) cc_final: 0.8044 (ptt) REVERT: H 494 TYR cc_start: 0.7841 (p90) cc_final: 0.7181 (p90) REVERT: H 498 ASN cc_start: 0.7513 (m110) cc_final: 0.7178 (m110) REVERT: H 651 VAL cc_start: 0.8922 (m) cc_final: 0.8681 (p) REVERT: H 710 LEU cc_start: 0.8756 (tt) cc_final: 0.8493 (tt) REVERT: H 757 GLN cc_start: 0.7005 (mp10) cc_final: 0.6031 (mm-40) REVERT: H 765 ILE cc_start: 0.9092 (tp) cc_final: 0.8814 (tp) REVERT: H 784 LYS cc_start: 0.8700 (ttmm) cc_final: 0.8476 (ttmm) REVERT: H 786 TYR cc_start: 0.7471 (m-80) cc_final: 0.7128 (m-80) REVERT: H 793 ASP cc_start: 0.8609 (p0) cc_final: 0.8378 (p0) REVERT: H 840 VAL cc_start: 0.8533 (t) cc_final: 0.8248 (p) REVERT: I 44 ARG cc_start: 0.7977 (ttt180) cc_final: 0.7684 (ttm170) REVERT: I 45 GLN cc_start: 0.8891 (tp40) cc_final: 0.8620 (tp-100) REVERT: I 133 LYS cc_start: 0.9125 (mmmt) cc_final: 0.7591 (mmtt) REVERT: I 175 LEU cc_start: 0.8588 (tp) cc_final: 0.8169 (tp) REVERT: I 184 GLN cc_start: 0.8975 (tp-100) cc_final: 0.8640 (tp-100) REVERT: I 238 TRP cc_start: 0.9242 (t60) cc_final: 0.8069 (t60) REVERT: I 255 LEU cc_start: 0.7913 (tp) cc_final: 0.7471 (pt) REVERT: I 271 LEU cc_start: 0.8678 (tp) cc_final: 0.7959 (tp) REVERT: I 299 THR cc_start: 0.8455 (m) cc_final: 0.7966 (p) REVERT: I 303 ILE cc_start: 0.8579 (pt) cc_final: 0.7963 (pt) REVERT: I 342 LYS cc_start: 0.9271 (ttmt) cc_final: 0.9022 (ttmt) REVERT: I 343 ILE cc_start: 0.9321 (mt) cc_final: 0.9077 (mt) REVERT: I 404 ASP cc_start: 0.9031 (m-30) cc_final: 0.8500 (m-30) REVERT: I 406 LEU cc_start: 0.9158 (mm) cc_final: 0.8913 (mm) REVERT: I 425 LEU cc_start: 0.7889 (mt) cc_final: 0.7493 (mt) REVERT: I 467 HIS cc_start: 0.7561 (p-80) cc_final: 0.7227 (p-80) REVERT: I 494 TYR cc_start: 0.7697 (p90) cc_final: 0.6721 (p90) REVERT: I 527 PHE cc_start: 0.8273 (m-80) cc_final: 0.8015 (m-80) REVERT: I 531 ASN cc_start: 0.8543 (m-40) cc_final: 0.8254 (m-40) REVERT: I 573 TRP cc_start: 0.8497 (m100) cc_final: 0.8277 (m100) REVERT: I 577 TRP cc_start: 0.8289 (t-100) cc_final: 0.7637 (t-100) REVERT: I 592 MET cc_start: 0.8320 (mtt) cc_final: 0.7953 (mtt) REVERT: I 611 LYS cc_start: 0.9134 (tttm) cc_final: 0.8406 (tptm) REVERT: I 632 ARG cc_start: 0.6795 (mpp-170) cc_final: 0.6335 (mtm-85) REVERT: I 635 HIS cc_start: 0.7816 (m-70) cc_final: 0.6877 (m-70) REVERT: I 638 LYS cc_start: 0.8621 (mmmt) cc_final: 0.8417 (mmmt) REVERT: I 666 MET cc_start: 0.7168 (mmp) cc_final: 0.6903 (mmp) REVERT: I 667 MET cc_start: 0.8461 (mmm) cc_final: 0.8198 (mmm) REVERT: I 684 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7650 (mm-30) REVERT: I 766 MET cc_start: 0.8724 (mmm) cc_final: 0.8361 (tpp) REVERT: I 798 LEU cc_start: 0.8771 (mt) cc_final: 0.8429 (mp) REVERT: I 892 MET cc_start: 0.6540 (pmm) cc_final: 0.5932 (pmm) REVERT: J 18 LEU cc_start: 0.9243 (tt) cc_final: 0.9011 (tt) REVERT: J 42 LYS cc_start: 0.9141 (tmtt) cc_final: 0.8741 (tmtt) REVERT: J 44 ARG cc_start: 0.7726 (ttt180) cc_final: 0.7270 (ttm170) REVERT: J 70 ASP cc_start: 0.8147 (t0) cc_final: 0.7805 (t0) REVERT: J 102 LEU cc_start: 0.7961 (mt) cc_final: 0.7692 (mt) REVERT: J 135 ARG cc_start: 0.8644 (mmt90) cc_final: 0.7797 (mmt90) REVERT: J 180 ARG cc_start: 0.8946 (mtp85) cc_final: 0.8423 (ttm110) REVERT: J 218 ASN cc_start: 0.8719 (m-40) cc_final: 0.8517 (m-40) REVERT: J 232 LEU cc_start: 0.9576 (tp) cc_final: 0.9356 (tt) REVERT: J 238 TRP cc_start: 0.9110 (t60) cc_final: 0.7690 (t60) REVERT: J 271 LEU cc_start: 0.8226 (tp) cc_final: 0.7397 (tp) REVERT: J 339 ASP cc_start: 0.8556 (m-30) cc_final: 0.8284 (m-30) REVERT: J 365 MET cc_start: 0.8484 (pmm) cc_final: 0.8139 (pmm) REVERT: J 376 VAL cc_start: 0.9327 (t) cc_final: 0.9089 (p) REVERT: J 380 LEU cc_start: 0.8894 (mm) cc_final: 0.8620 (mm) REVERT: J 381 PHE cc_start: 0.7806 (m-80) cc_final: 0.7485 (m-80) REVERT: J 386 ARG cc_start: 0.8091 (mpt180) cc_final: 0.7430 (mtm-85) REVERT: J 404 ASP cc_start: 0.9144 (m-30) cc_final: 0.8903 (m-30) REVERT: J 456 ASP cc_start: 0.7728 (p0) cc_final: 0.6541 (p0) REVERT: J 494 TYR cc_start: 0.7778 (p90) cc_final: 0.7294 (p90) REVERT: J 501 LEU cc_start: 0.8978 (mm) cc_final: 0.8226 (mm) REVERT: J 503 MET cc_start: 0.7538 (tmm) cc_final: 0.7101 (tmm) REVERT: J 570 ASP cc_start: 0.8239 (p0) cc_final: 0.7984 (p0) REVERT: J 611 LYS cc_start: 0.9228 (tttm) cc_final: 0.8940 (tttm) REVERT: J 613 ASP cc_start: 0.8300 (m-30) cc_final: 0.8059 (m-30) REVERT: J 616 HIS cc_start: 0.7085 (t-90) cc_final: 0.6037 (t-170) REVERT: J 643 ASP cc_start: 0.8011 (t0) cc_final: 0.6948 (t0) REVERT: J 684 GLU cc_start: 0.8389 (mm-30) cc_final: 0.7764 (mm-30) REVERT: J 766 MET cc_start: 0.8582 (tpp) cc_final: 0.8203 (tpp) REVERT: J 826 LEU cc_start: 0.8628 (pp) cc_final: 0.8427 (pp) REVERT: J 840 VAL cc_start: 0.8821 (t) cc_final: 0.8441 (p) REVERT: J 841 LEU cc_start: 0.7482 (pt) cc_final: 0.7186 (tp) REVERT: K 18 LEU cc_start: 0.9209 (tt) cc_final: 0.8476 (tt) REVERT: K 19 GLU cc_start: 0.7872 (mp0) cc_final: 0.7447 (mp0) REVERT: K 42 LYS cc_start: 0.9208 (tmtt) cc_final: 0.8924 (tptp) REVERT: K 286 ILE cc_start: 0.8633 (mm) cc_final: 0.8429 (mm) REVERT: K 295 THR cc_start: 0.8475 (t) cc_final: 0.8169 (t) REVERT: K 296 CYS cc_start: 0.8227 (m) cc_final: 0.7944 (m) REVERT: K 297 LEU cc_start: 0.9426 (tp) cc_final: 0.9222 (tt) REVERT: K 342 LYS cc_start: 0.8936 (ttmm) cc_final: 0.8516 (ttmm) REVERT: K 343 ILE cc_start: 0.9169 (mt) cc_final: 0.8968 (mt) REVERT: K 394 MET cc_start: 0.8554 (mtp) cc_final: 0.8262 (ttm) REVERT: K 425 LEU cc_start: 0.8089 (mt) cc_final: 0.7872 (mt) REVERT: K 470 ARG cc_start: 0.8134 (ptt-90) cc_final: 0.7839 (ptt-90) REVERT: K 477 ILE cc_start: 0.8946 (pt) cc_final: 0.8698 (mm) REVERT: K 498 ASN cc_start: 0.7824 (m110) cc_final: 0.7606 (m110) REVERT: K 501 LEU cc_start: 0.9053 (mm) cc_final: 0.8135 (mm) REVERT: K 527 PHE cc_start: 0.8830 (m-80) cc_final: 0.8570 (m-80) REVERT: K 570 ASP cc_start: 0.7921 (t0) cc_final: 0.7468 (t0) REVERT: K 577 TRP cc_start: 0.8773 (t-100) cc_final: 0.8179 (t-100) REVERT: K 590 ASN cc_start: 0.8471 (t0) cc_final: 0.7777 (m-40) REVERT: K 592 MET cc_start: 0.7782 (mmt) cc_final: 0.7209 (mmt) REVERT: K 609 VAL cc_start: 0.9018 (t) cc_final: 0.8494 (t) REVERT: K 610 MET cc_start: 0.8506 (mtm) cc_final: 0.8199 (mtm) REVERT: K 620 MET cc_start: 0.7982 (mtt) cc_final: 0.7758 (mtt) REVERT: K 638 LYS cc_start: 0.8207 (tptt) cc_final: 0.7954 (tptp) REVERT: K 684 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7377 (mm-30) REVERT: K 697 LEU cc_start: 0.9101 (mm) cc_final: 0.8848 (mm) REVERT: K 705 MET cc_start: 0.6971 (tpt) cc_final: 0.6097 (tpt) REVERT: K 710 LEU cc_start: 0.9249 (tp) cc_final: 0.9037 (tp) REVERT: K 721 PHE cc_start: 0.8839 (t80) cc_final: 0.8584 (t80) REVERT: K 857 ILE cc_start: 0.9075 (tt) cc_final: 0.8840 (tt) REVERT: K 859 GLU cc_start: 0.7346 (pm20) cc_final: 0.7115 (mp0) REVERT: L 22 GLN cc_start: 0.8904 (tm-30) cc_final: 0.8606 (tm-30) REVERT: L 31 ASP cc_start: 0.8129 (t0) cc_final: 0.7929 (t0) REVERT: L 172 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8745 (tm-30) REVERT: L 173 LEU cc_start: 0.8996 (mm) cc_final: 0.8182 (mm) REVERT: L 190 LEU cc_start: 0.9153 (mm) cc_final: 0.8880 (mm) REVERT: L 246 LYS cc_start: 0.9249 (tppt) cc_final: 0.9030 (ttpp) REVERT: L 320 THR cc_start: 0.8935 (p) cc_final: 0.8400 (p) REVERT: L 323 LEU cc_start: 0.9272 (mm) cc_final: 0.8915 (mm) REVERT: M 132 TRP cc_start: 0.7226 (m100) cc_final: 0.6772 (m-10) REVERT: M 135 LEU cc_start: 0.9069 (mp) cc_final: 0.8829 (mp) REVERT: M 144 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8259 (mm-30) REVERT: M 156 ASP cc_start: 0.8216 (t0) cc_final: 0.7899 (t0) REVERT: M 249 LEU cc_start: 0.9323 (pp) cc_final: 0.8961 (pp) REVERT: M 296 LYS cc_start: 0.9197 (ptpp) cc_final: 0.8987 (ptpp) REVERT: M 320 THR cc_start: 0.8745 (p) cc_final: 0.8529 (t) REVERT: M 323 LEU cc_start: 0.9035 (mm) cc_final: 0.8785 (mm) REVERT: N 144 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8584 (mm-30) REVERT: N 182 GLU cc_start: 0.9078 (tt0) cc_final: 0.8584 (tt0) REVERT: N 248 LEU cc_start: 0.9324 (tt) cc_final: 0.9058 (tt) REVERT: N 305 LYS cc_start: 0.9024 (tptp) cc_final: 0.8791 (mmtt) REVERT: N 320 THR cc_start: 0.9526 (m) cc_final: 0.9204 (m) REVERT: N 323 LEU cc_start: 0.9067 (mm) cc_final: 0.8820 (mm) REVERT: O 135 LEU cc_start: 0.9200 (mt) cc_final: 0.8992 (mt) REVERT: O 320 THR cc_start: 0.9094 (m) cc_final: 0.8613 (m) outliers start: 11 outliers final: 0 residues processed: 3070 average time/residue: 0.6975 time to fit residues: 3662.2249 Evaluate side-chains 2696 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2696 time to evaluate : 6.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 853 optimal weight: 9.9990 chunk 649 optimal weight: 10.0000 chunk 448 optimal weight: 7.9990 chunk 95 optimal weight: 7.9990 chunk 412 optimal weight: 7.9990 chunk 580 optimal weight: 7.9990 chunk 867 optimal weight: 4.9990 chunk 918 optimal weight: 0.7980 chunk 453 optimal weight: 7.9990 chunk 822 optimal weight: 9.9990 chunk 247 optimal weight: 3.9990 overall best weight: 5.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 450 ASN A 535 ASN A 590 ASN ** A 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 635 HIS ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 ASN C 170 GLN ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 352 GLN D 389 ASN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 ASN D 535 ASN ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 ASN E 270 GLN ** E 335 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 392 GLN E 469 GLN E 531 ASN ** F 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 531 ASN ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 730 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 535 ASN ** G 635 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 113 GLN H 397 GLN H 581 ASN H 692 ASN ** I 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 588 HIS I 590 ASN I 616 HIS I 692 ASN J 397 GLN J 635 HIS J 692 ASN J 757 GLN ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 378 HIS K 450 ASN K 523 HIS ** K 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 692 ASN L 161 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 245 GLN ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8062 moved from start: 0.3526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 78360 Z= 0.262 Angle : 0.648 15.148 106250 Z= 0.343 Chirality : 0.045 0.240 11910 Planarity : 0.005 0.095 13745 Dihedral : 4.919 26.226 10610 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.38 % Favored : 95.60 % Rotamer: Outliers : 0.10 % Allowed : 3.37 % Favored : 96.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.09), residues: 9425 helix: 0.69 (0.08), residues: 4280 sheet: -1.02 (0.15), residues: 1010 loop : -1.17 (0.10), residues: 4135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP J 688 HIS 0.016 0.001 HIS A 706 PHE 0.026 0.002 PHE D 527 TYR 0.022 0.002 TYR G 497 ARG 0.008 0.001 ARG A 882 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3083 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 3075 time to evaluate : 6.673 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: 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: A 41 GLN cc_start: 0.9048 (tp40) cc_final: 0.8843 (tp40) REVERT: A 180 ARG cc_start: 0.7801 (ttm170) cc_final: 0.7384 (ttp-170) REVERT: A 183 ILE cc_start: 0.8782 (tt) cc_final: 0.8567 (tt) REVERT: A 240 GLU cc_start: 0.7417 (tp30) cc_final: 0.7162 (tp30) REVERT: A 250 TYR cc_start: 0.8073 (m-80) cc_final: 0.7633 (m-10) REVERT: A 278 VAL cc_start: 0.8963 (p) cc_final: 0.8756 (p) REVERT: A 301 GLU cc_start: 0.7528 (mm-30) cc_final: 0.7271 (mm-30) REVERT: A 398 LEU cc_start: 0.8587 (tp) cc_final: 0.8074 (tp) REVERT: A 517 ARG cc_start: 0.9297 (ptp-170) cc_final: 0.8969 (ttm110) REVERT: A 530 ILE cc_start: 0.8744 (mm) cc_final: 0.8364 (mt) REVERT: A 533 ILE cc_start: 0.9294 (pt) cc_final: 0.8580 (pt) REVERT: A 549 PHE cc_start: 0.8138 (t80) cc_final: 0.7829 (t80) REVERT: A 570 ASP cc_start: 0.8325 (m-30) cc_final: 0.8121 (m-30) REVERT: A 577 TRP cc_start: 0.8616 (t60) cc_final: 0.8402 (t60) REVERT: A 626 ASP cc_start: 0.8971 (p0) cc_final: 0.8229 (p0) REVERT: A 649 LYS cc_start: 0.8745 (mtmt) cc_final: 0.8361 (ptpt) REVERT: A 826 LEU cc_start: 0.9016 (mt) cc_final: 0.8780 (mt) REVERT: A 835 THR cc_start: 0.8688 (m) cc_final: 0.8277 (p) REVERT: A 880 LYS cc_start: 0.8147 (tptt) cc_final: 0.7735 (tppt) REVERT: A 888 GLN cc_start: 0.8481 (mt0) cc_final: 0.8023 (mt0) REVERT: B 109 GLU cc_start: 0.8760 (pp20) cc_final: 0.8482 (tm-30) REVERT: B 124 GLU cc_start: 0.8372 (pm20) cc_final: 0.7932 (pp20) REVERT: B 168 PHE cc_start: 0.7789 (p90) cc_final: 0.7529 (p90) REVERT: B 289 LEU cc_start: 0.8791 (tp) cc_final: 0.8555 (tt) REVERT: B 317 ARG cc_start: 0.8269 (ttm-80) cc_final: 0.7770 (ttm-80) REVERT: B 343 ILE cc_start: 0.8915 (mt) cc_final: 0.8637 (mt) REVERT: B 371 MET cc_start: 0.8975 (mtp) cc_final: 0.8478 (mpp) REVERT: B 404 ASP cc_start: 0.9069 (m-30) cc_final: 0.8866 (m-30) REVERT: B 407 LEU cc_start: 0.9423 (mm) cc_final: 0.9140 (mm) REVERT: B 423 GLU cc_start: 0.9055 (mm-30) cc_final: 0.8577 (mp0) REVERT: B 494 TYR cc_start: 0.8317 (p90) cc_final: 0.7786 (p90) REVERT: B 503 MET cc_start: 0.8416 (mtm) cc_final: 0.7828 (mtm) REVERT: B 532 GLN cc_start: 0.8265 (tm-30) cc_final: 0.7974 (tm-30) REVERT: B 533 ILE cc_start: 0.8676 (tp) cc_final: 0.8258 (tp) REVERT: B 592 MET cc_start: 0.7772 (mtp) cc_final: 0.7376 (mtp) REVERT: B 609 VAL cc_start: 0.8870 (t) cc_final: 0.8401 (t) REVERT: B 611 LYS cc_start: 0.9136 (tttm) cc_final: 0.8294 (tptm) REVERT: B 636 PHE cc_start: 0.8338 (m-10) cc_final: 0.8077 (m-80) REVERT: B 666 MET cc_start: 0.6836 (mmp) cc_final: 0.6594 (mmp) REVERT: B 684 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7729 (mm-30) REVERT: B 694 PHE cc_start: 0.8845 (p90) cc_final: 0.8602 (p90) REVERT: B 766 MET cc_start: 0.8628 (tpp) cc_final: 0.8269 (tpp) REVERT: C 22 GLN cc_start: 0.8864 (tm-30) cc_final: 0.8425 (tm-30) REVERT: C 132 TRP cc_start: 0.6470 (m-10) cc_final: 0.5693 (m100) REVERT: C 144 GLU cc_start: 0.9334 (tt0) cc_final: 0.8780 (mm-30) REVERT: C 185 GLU cc_start: 0.8818 (pt0) cc_final: 0.8351 (pt0) REVERT: D 40 MET cc_start: 0.8974 (tpt) cc_final: 0.8529 (tpp) REVERT: D 50 TYR cc_start: 0.5018 (t80) cc_final: 0.4549 (t80) REVERT: D 92 HIS cc_start: 0.8281 (m90) cc_final: 0.8056 (m90) REVERT: D 180 ARG cc_start: 0.7909 (mtp180) cc_final: 0.7468 (ttp-170) REVERT: D 227 VAL cc_start: 0.8644 (m) cc_final: 0.8427 (p) REVERT: D 247 ARG cc_start: 0.8437 (mtp-110) cc_final: 0.8199 (mtm110) REVERT: D 253 GLU cc_start: 0.8232 (pm20) cc_final: 0.7936 (pm20) REVERT: D 256 THR cc_start: 0.8094 (p) cc_final: 0.7495 (p) REVERT: D 338 ASN cc_start: 0.9193 (m110) cc_final: 0.8988 (m110) REVERT: D 342 LYS cc_start: 0.9128 (ptpp) cc_final: 0.8879 (ptpp) REVERT: D 390 LEU cc_start: 0.8418 (pp) cc_final: 0.8126 (pp) REVERT: D 436 CYS cc_start: 0.8925 (m) cc_final: 0.8513 (m) REVERT: D 439 PHE cc_start: 0.8117 (m-10) cc_final: 0.7764 (m-10) REVERT: D 467 HIS cc_start: 0.8379 (p90) cc_final: 0.8065 (p-80) REVERT: D 473 ARG cc_start: 0.7664 (ptm160) cc_final: 0.7423 (ptm-80) REVERT: D 502 ARG cc_start: 0.9050 (mtp180) cc_final: 0.8766 (ptm160) REVERT: D 516 PHE cc_start: 0.9210 (m-10) cc_final: 0.8907 (m-10) REVERT: D 577 TRP cc_start: 0.8763 (t60) cc_final: 0.8333 (t60) REVERT: D 580 PHE cc_start: 0.9100 (t80) cc_final: 0.8891 (t80) REVERT: D 681 LEU cc_start: 0.9281 (mm) cc_final: 0.8911 (mm) REVERT: D 685 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7341 (mm-30) REVERT: D 824 PHE cc_start: 0.7123 (p90) cc_final: 0.6915 (p90) REVERT: D 827 ILE cc_start: 0.8631 (mp) cc_final: 0.8378 (mm) REVERT: D 832 PHE cc_start: 0.8550 (t80) cc_final: 0.8337 (t80) REVERT: D 835 THR cc_start: 0.8867 (m) cc_final: 0.8563 (p) REVERT: D 847 THR cc_start: 0.8506 (t) cc_final: 0.8150 (t) REVERT: D 885 ASP cc_start: 0.8453 (t0) cc_final: 0.8136 (t0) REVERT: E 40 MET cc_start: 0.8860 (tpp) cc_final: 0.8499 (tpp) REVERT: E 109 GLU cc_start: 0.7638 (tm-30) cc_final: 0.7379 (tm-30) REVERT: E 232 LEU cc_start: 0.8192 (tp) cc_final: 0.7912 (tt) REVERT: E 247 ARG cc_start: 0.7762 (ttp80) cc_final: 0.7096 (ttp80) REVERT: E 279 TRP cc_start: 0.7846 (m100) cc_final: 0.7599 (m100) REVERT: E 288 ASN cc_start: 0.8252 (m110) cc_final: 0.7449 (m110) REVERT: E 301 GLU cc_start: 0.7097 (mm-30) cc_final: 0.6799 (mm-30) REVERT: E 336 GLN cc_start: 0.9321 (mt0) cc_final: 0.9102 (mt0) REVERT: E 341 ARG cc_start: 0.9341 (mtp180) cc_final: 0.8595 (ttp-110) REVERT: E 348 MET cc_start: 0.8330 (tpt) cc_final: 0.7901 (tpt) REVERT: E 352 GLN cc_start: 0.7859 (mp10) cc_final: 0.7455 (mp10) REVERT: E 371 MET cc_start: 0.8195 (ptp) cc_final: 0.7976 (ptp) REVERT: E 394 MET cc_start: 0.8790 (mmm) cc_final: 0.8472 (mmm) REVERT: E 399 ASP cc_start: 0.7048 (p0) cc_final: 0.6831 (p0) REVERT: E 452 TRP cc_start: 0.8232 (t60) cc_final: 0.7876 (t60) REVERT: E 517 ARG cc_start: 0.9332 (ttm110) cc_final: 0.8853 (mtm-85) REVERT: E 530 ILE cc_start: 0.8671 (mt) cc_final: 0.8412 (mt) REVERT: E 531 ASN cc_start: 0.8289 (t0) cc_final: 0.8035 (t0) REVERT: E 544 LEU cc_start: 0.9103 (tt) cc_final: 0.8182 (mp) REVERT: E 568 VAL cc_start: 0.9075 (p) cc_final: 0.8851 (t) REVERT: E 570 ASP cc_start: 0.8698 (p0) cc_final: 0.8466 (p0) REVERT: E 577 TRP cc_start: 0.9006 (t60) cc_final: 0.8755 (t60) REVERT: E 667 MET cc_start: 0.7546 (mmp) cc_final: 0.7275 (mmm) REVERT: E 679 LEU cc_start: 0.8592 (tt) cc_final: 0.8375 (tp) REVERT: E 681 LEU cc_start: 0.9298 (mm) cc_final: 0.8126 (mm) REVERT: E 732 LEU cc_start: 0.8541 (mp) cc_final: 0.8325 (mp) REVERT: E 759 ARG cc_start: 0.5230 (ptt90) cc_final: 0.4320 (ptt90) REVERT: E 849 THR cc_start: 0.8849 (m) cc_final: 0.8300 (p) REVERT: F 41 GLN cc_start: 0.9221 (tp-100) cc_final: 0.8951 (tp-100) REVERT: F 132 LYS cc_start: 0.9192 (mtpp) cc_final: 0.8902 (ttpp) REVERT: F 157 GLU cc_start: 0.6569 (tp30) cc_final: 0.6185 (tp30) REVERT: F 278 VAL cc_start: 0.9008 (p) cc_final: 0.8752 (p) REVERT: F 338 ASN cc_start: 0.9082 (m110) cc_final: 0.8873 (m110) REVERT: F 342 LYS cc_start: 0.9435 (ptpt) cc_final: 0.9131 (pttt) REVERT: F 344 TYR cc_start: 0.7737 (m-10) cc_final: 0.7444 (m-10) REVERT: F 370 ARG cc_start: 0.8611 (ptp-170) cc_final: 0.8276 (ptp-170) REVERT: F 394 MET cc_start: 0.8879 (mmm) cc_final: 0.8545 (mmt) REVERT: F 398 LEU cc_start: 0.8859 (tp) cc_final: 0.8343 (tp) REVERT: F 409 MET cc_start: 0.7839 (mmt) cc_final: 0.7316 (tpt) REVERT: F 467 HIS cc_start: 0.8203 (p-80) cc_final: 0.7976 (p90) REVERT: F 481 GLU cc_start: 0.7966 (tp30) cc_final: 0.7649 (tp30) REVERT: F 517 ARG cc_start: 0.9187 (mtp85) cc_final: 0.8601 (mtm-85) REVERT: F 519 MET cc_start: 0.9184 (tpp) cc_final: 0.8669 (tpp) REVERT: F 530 ILE cc_start: 0.8785 (mt) cc_final: 0.8547 (mt) REVERT: F 544 LEU cc_start: 0.8757 (tt) cc_final: 0.7870 (mp) REVERT: F 611 LYS cc_start: 0.8302 (mmtt) cc_final: 0.7879 (mmtp) REVERT: F 669 TRP cc_start: 0.8610 (t60) cc_final: 0.8225 (t60) REVERT: F 681 LEU cc_start: 0.9067 (mm) cc_final: 0.8389 (mm) REVERT: F 684 GLU cc_start: 0.6978 (tp30) cc_final: 0.6776 (tp30) REVERT: F 694 PHE cc_start: 0.7798 (m-10) cc_final: 0.7450 (m-80) REVERT: F 709 MET cc_start: 0.7655 (mmm) cc_final: 0.6724 (mmm) REVERT: F 752 GLN cc_start: 0.8529 (pt0) cc_final: 0.7450 (pt0) REVERT: F 831 GLU cc_start: 0.8413 (pp20) cc_final: 0.8158 (pp20) REVERT: G 40 MET cc_start: 0.9086 (tpp) cc_final: 0.8650 (tpp) REVERT: G 41 GLN cc_start: 0.9058 (tm-30) cc_final: 0.8717 (tm-30) REVERT: G 109 GLU cc_start: 0.7681 (tm-30) cc_final: 0.7396 (tm-30) REVERT: G 170 ASN cc_start: 0.8633 (m-40) cc_final: 0.8432 (m-40) REVERT: G 232 LEU cc_start: 0.8143 (tt) cc_final: 0.7800 (tt) REVERT: G 262 ASP cc_start: 0.7027 (p0) cc_final: 0.6584 (p0) REVERT: G 267 LEU cc_start: 0.9281 (tp) cc_final: 0.9058 (tt) REVERT: G 279 TRP cc_start: 0.7923 (m100) cc_final: 0.7573 (m100) REVERT: G 338 ASN cc_start: 0.9196 (m-40) cc_final: 0.8808 (m110) REVERT: G 341 ARG cc_start: 0.9181 (mtp180) cc_final: 0.8766 (mtp85) REVERT: G 342 LYS cc_start: 0.9210 (ptpp) cc_final: 0.8846 (ptpp) REVERT: G 345 LEU cc_start: 0.8922 (mt) cc_final: 0.8442 (mt) REVERT: G 348 MET cc_start: 0.7925 (mtm) cc_final: 0.7715 (mtm) REVERT: G 352 GLN cc_start: 0.8240 (mp10) cc_final: 0.7935 (mp10) REVERT: G 365 MET cc_start: 0.5757 (pmm) cc_final: 0.5205 (pmm) REVERT: G 370 ARG cc_start: 0.8311 (ttp80) cc_final: 0.8025 (ptp-170) REVERT: G 371 MET cc_start: 0.8343 (ppp) cc_final: 0.7980 (ppp) REVERT: G 381 PHE cc_start: 0.8669 (m-80) cc_final: 0.8243 (m-80) REVERT: G 390 LEU cc_start: 0.8663 (pp) cc_final: 0.8387 (pp) REVERT: G 406 LEU cc_start: 0.9008 (mm) cc_final: 0.8751 (mm) REVERT: G 517 ARG cc_start: 0.9214 (mtp85) cc_final: 0.8763 (mtm-85) REVERT: G 526 ARG cc_start: 0.8297 (ttm110) cc_final: 0.7792 (ttp80) REVERT: G 532 GLN cc_start: 0.8032 (tp40) cc_final: 0.7761 (tp40) REVERT: G 535 ASN cc_start: 0.8593 (OUTLIER) cc_final: 0.8277 (t0) REVERT: G 536 GLU cc_start: 0.8289 (tp30) cc_final: 0.7961 (tp30) REVERT: G 537 ASP cc_start: 0.8416 (m-30) cc_final: 0.8081 (m-30) REVERT: G 577 TRP cc_start: 0.8352 (t60) cc_final: 0.8124 (t-100) REVERT: G 635 HIS cc_start: 0.8916 (m-70) cc_final: 0.8650 (m-70) REVERT: G 831 GLU cc_start: 0.8135 (pp20) cc_final: 0.7916 (pp20) REVERT: G 882 ARG cc_start: 0.6484 (ttm110) cc_final: 0.6220 (ttm110) REVERT: G 887 THR cc_start: 0.8582 (m) cc_final: 0.8055 (t) REVERT: H 40 MET cc_start: 0.8379 (mtp) cc_final: 0.8155 (mtm) REVERT: H 70 ASP cc_start: 0.8345 (t0) cc_final: 0.8144 (t70) REVERT: H 109 GLU cc_start: 0.9097 (pp20) cc_final: 0.8722 (pp20) REVERT: H 132 LYS cc_start: 0.9081 (ttmt) cc_final: 0.8714 (ttpp) REVERT: H 178 GLU cc_start: 0.8878 (pp20) cc_final: 0.8671 (tm-30) REVERT: H 192 ILE cc_start: 0.8729 (tt) cc_final: 0.8065 (tt) REVERT: H 238 TRP cc_start: 0.8661 (t60) cc_final: 0.8401 (t60) REVERT: H 289 LEU cc_start: 0.8784 (tp) cc_final: 0.8582 (tp) REVERT: H 297 LEU cc_start: 0.9385 (tp) cc_final: 0.9109 (tp) REVERT: H 341 ARG cc_start: 0.8302 (ptp90) cc_final: 0.8051 (ptp90) REVERT: H 345 LEU cc_start: 0.8120 (tp) cc_final: 0.7654 (tp) REVERT: H 371 MET cc_start: 0.8202 (tpp) cc_final: 0.7597 (tpp) REVERT: H 380 LEU cc_start: 0.9114 (tp) cc_final: 0.8758 (tp) REVERT: H 381 PHE cc_start: 0.8192 (m-80) cc_final: 0.7624 (m-80) REVERT: H 494 TYR cc_start: 0.7885 (p90) cc_final: 0.7214 (p90) REVERT: H 498 ASN cc_start: 0.7554 (m110) cc_final: 0.7286 (m110) REVERT: H 610 MET cc_start: 0.8573 (mtp) cc_final: 0.8367 (mtp) REVERT: H 611 LYS cc_start: 0.8807 (tmtt) cc_final: 0.7944 (tmtt) REVERT: H 636 PHE cc_start: 0.8170 (m-80) cc_final: 0.7948 (m-80) REVERT: H 684 GLU cc_start: 0.8286 (mm-30) cc_final: 0.7910 (mm-30) REVERT: H 757 GLN cc_start: 0.6937 (mp10) cc_final: 0.5988 (mm-40) REVERT: H 765 ILE cc_start: 0.9094 (tp) cc_final: 0.8831 (tp) REVERT: H 784 LYS cc_start: 0.8697 (ttmm) cc_final: 0.8481 (ttmm) REVERT: H 786 TYR cc_start: 0.7464 (m-80) cc_final: 0.7189 (m-80) REVERT: H 793 ASP cc_start: 0.8661 (p0) cc_final: 0.8420 (p0) REVERT: H 840 VAL cc_start: 0.8649 (t) cc_final: 0.8293 (p) REVERT: I 44 ARG cc_start: 0.7932 (ttt180) cc_final: 0.7674 (ttm170) REVERT: I 45 GLN cc_start: 0.8865 (tp40) cc_final: 0.8650 (tp-100) REVERT: I 81 LYS cc_start: 0.8955 (mmmt) cc_final: 0.8696 (mmmm) REVERT: I 133 LYS cc_start: 0.9262 (mmmt) cc_final: 0.8613 (tppt) REVERT: I 175 LEU cc_start: 0.8414 (tp) cc_final: 0.7986 (tp) REVERT: I 184 GLN cc_start: 0.8946 (tp-100) cc_final: 0.8627 (tp-100) REVERT: I 231 GLU cc_start: 0.8600 (mm-30) cc_final: 0.8341 (tp30) REVERT: I 236 ILE cc_start: 0.9257 (mt) cc_final: 0.8850 (tp) REVERT: I 238 TRP cc_start: 0.9237 (t60) cc_final: 0.7949 (t60) REVERT: I 255 LEU cc_start: 0.7986 (tp) cc_final: 0.7526 (pt) REVERT: I 271 LEU cc_start: 0.8592 (tp) cc_final: 0.7967 (tp) REVERT: I 275 PRO cc_start: 0.8922 (Cg_endo) cc_final: 0.8714 (Cg_exo) REVERT: I 299 THR cc_start: 0.8441 (m) cc_final: 0.8122 (t) REVERT: I 342 LYS cc_start: 0.9352 (ttmt) cc_final: 0.9029 (ttmt) REVERT: I 343 ILE cc_start: 0.9293 (mt) cc_final: 0.9042 (mt) REVERT: I 393 ASN cc_start: 0.8176 (t0) cc_final: 0.7785 (t0) REVERT: I 425 LEU cc_start: 0.7836 (mt) cc_final: 0.7443 (mt) REVERT: I 467 HIS cc_start: 0.7589 (p-80) cc_final: 0.7251 (p-80) REVERT: I 494 TYR cc_start: 0.7645 (p90) cc_final: 0.6762 (p90) REVERT: I 498 ASN cc_start: 0.8086 (m110) cc_final: 0.7733 (m110) REVERT: I 503 MET cc_start: 0.7912 (mmt) cc_final: 0.7355 (mmp) REVERT: I 527 PHE cc_start: 0.8273 (m-80) cc_final: 0.8046 (m-80) REVERT: I 531 ASN cc_start: 0.8483 (m-40) cc_final: 0.8274 (m-40) REVERT: I 577 TRP cc_start: 0.8315 (t-100) cc_final: 0.7595 (t-100) REVERT: I 592 MET cc_start: 0.8458 (mtt) cc_final: 0.8010 (mtt) REVERT: I 611 LYS cc_start: 0.9135 (tttm) cc_final: 0.8396 (tptm) REVERT: I 638 LYS cc_start: 0.8551 (mmmt) cc_final: 0.8332 (mmmt) REVERT: I 667 MET cc_start: 0.8452 (mmm) cc_final: 0.8222 (mmm) REVERT: I 684 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7736 (mm-30) REVERT: J 18 LEU cc_start: 0.9269 (tt) cc_final: 0.9020 (tt) REVERT: J 36 LEU cc_start: 0.8979 (mt) cc_final: 0.8758 (mt) REVERT: J 40 MET cc_start: 0.8498 (mmp) cc_final: 0.8210 (mmm) REVERT: J 42 LYS cc_start: 0.9038 (tmtt) cc_final: 0.8760 (tmtt) REVERT: J 44 ARG cc_start: 0.7705 (ttt180) cc_final: 0.7227 (ttm170) REVERT: J 70 ASP cc_start: 0.8191 (t0) cc_final: 0.7864 (t0) REVERT: J 135 ARG cc_start: 0.8618 (mmt90) cc_final: 0.7417 (mmt90) REVERT: J 180 ARG cc_start: 0.8981 (mtp85) cc_final: 0.8403 (ttm110) REVERT: J 218 ASN cc_start: 0.8690 (m-40) cc_final: 0.8477 (m-40) REVERT: J 238 TRP cc_start: 0.9130 (t60) cc_final: 0.7619 (t60) REVERT: J 246 LYS cc_start: 0.8490 (tptp) cc_final: 0.8162 (tppt) REVERT: J 271 LEU cc_start: 0.8251 (tp) cc_final: 0.7337 (tp) REVERT: J 339 ASP cc_start: 0.8539 (m-30) cc_final: 0.8303 (m-30) REVERT: J 364 ARG cc_start: 0.7625 (ttm110) cc_final: 0.7280 (ttp80) REVERT: J 365 MET cc_start: 0.8460 (pmm) cc_final: 0.8100 (pmm) REVERT: J 370 ARG cc_start: 0.8061 (tmt170) cc_final: 0.7756 (ttp-170) REVERT: J 371 MET cc_start: 0.8807 (mmm) cc_final: 0.8443 (mmt) REVERT: J 380 LEU cc_start: 0.8851 (mm) cc_final: 0.8627 (mm) REVERT: J 381 PHE cc_start: 0.7714 (m-80) cc_final: 0.7355 (m-80) REVERT: J 386 ARG cc_start: 0.8098 (mpt180) cc_final: 0.7402 (mtm-85) REVERT: J 407 LEU cc_start: 0.9408 (mt) cc_final: 0.9201 (mt) REVERT: J 494 TYR cc_start: 0.7894 (p90) cc_final: 0.7450 (p90) REVERT: J 501 LEU cc_start: 0.8970 (mm) cc_final: 0.8142 (mm) REVERT: J 503 MET cc_start: 0.7594 (tmm) cc_final: 0.7143 (tmm) REVERT: J 552 LEU cc_start: 0.8470 (tp) cc_final: 0.8259 (tp) REVERT: J 611 LYS cc_start: 0.9187 (tttm) cc_final: 0.8831 (tttm) REVERT: J 616 HIS cc_start: 0.7527 (t-90) cc_final: 0.5772 (t-170) REVERT: J 620 MET cc_start: 0.7989 (ptp) cc_final: 0.6646 (ptp) REVERT: J 635 HIS cc_start: 0.8966 (m90) cc_final: 0.8118 (m-70) REVERT: J 643 ASP cc_start: 0.7974 (t0) cc_final: 0.6766 (t0) REVERT: J 684 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7990 (mm-30) REVERT: J 728 TYR cc_start: 0.8445 (t80) cc_final: 0.8143 (t80) REVERT: J 744 TYR cc_start: 0.7322 (m-10) cc_final: 0.7083 (m-10) REVERT: J 765 ILE cc_start: 0.9380 (pt) cc_final: 0.9118 (pt) REVERT: J 766 MET cc_start: 0.8541 (tpp) cc_final: 0.8154 (tpp) REVERT: J 840 VAL cc_start: 0.8928 (t) cc_final: 0.8551 (p) REVERT: J 841 LEU cc_start: 0.7495 (pt) cc_final: 0.7243 (tp) REVERT: J 892 MET cc_start: 0.7406 (tmm) cc_final: 0.6938 (tmm) REVERT: K 18 LEU cc_start: 0.9299 (tt) cc_final: 0.8530 (tt) REVERT: K 42 LYS cc_start: 0.9231 (tmtt) cc_final: 0.8974 (tptp) REVERT: K 133 LYS cc_start: 0.9104 (mmmt) cc_final: 0.7719 (mmtm) REVERT: K 342 LYS cc_start: 0.8906 (ttmm) cc_final: 0.8471 (ttmm) REVERT: K 343 ILE cc_start: 0.9178 (mt) cc_final: 0.8925 (mt) REVERT: K 376 VAL cc_start: 0.9508 (t) cc_final: 0.9231 (p) REVERT: K 380 LEU cc_start: 0.9037 (tp) cc_final: 0.8717 (tp) REVERT: K 477 ILE cc_start: 0.8940 (pt) cc_final: 0.8654 (mm) REVERT: K 501 LEU cc_start: 0.9077 (mm) cc_final: 0.8151 (mm) REVERT: K 503 MET cc_start: 0.8501 (ttm) cc_final: 0.8250 (ttm) REVERT: K 577 TRP cc_start: 0.8781 (t-100) cc_final: 0.8320 (t-100) REVERT: K 592 MET cc_start: 0.7445 (mmt) cc_final: 0.7075 (mmt) REVERT: K 609 VAL cc_start: 0.9006 (t) cc_final: 0.8585 (t) REVERT: K 610 MET cc_start: 0.8550 (mtm) cc_final: 0.8313 (mtm) REVERT: K 611 LYS cc_start: 0.8947 (tttp) cc_final: 0.8483 (tttp) REVERT: K 638 LYS cc_start: 0.8185 (tptt) cc_final: 0.7931 (tptp) REVERT: K 705 MET cc_start: 0.6675 (tpt) cc_final: 0.6289 (tpt) REVERT: K 720 ARG cc_start: 0.9270 (tpt-90) cc_final: 0.8889 (mmm160) REVERT: K 721 PHE cc_start: 0.8919 (t80) cc_final: 0.8462 (t80) REVERT: K 770 ASP cc_start: 0.7544 (m-30) cc_final: 0.7239 (m-30) REVERT: K 830 VAL cc_start: 0.8554 (t) cc_final: 0.8178 (p) REVERT: K 857 ILE cc_start: 0.9054 (tt) cc_final: 0.8840 (tt) REVERT: K 859 GLU cc_start: 0.7375 (pm20) cc_final: 0.7171 (mp0) REVERT: L 22 GLN cc_start: 0.8913 (tm-30) cc_final: 0.8414 (tm-30) REVERT: L 31 ASP cc_start: 0.8269 (t0) cc_final: 0.8051 (t0) REVERT: L 146 LYS cc_start: 0.9301 (ttmm) cc_final: 0.8954 (ttmt) REVERT: L 186 ARG cc_start: 0.9173 (tpp80) cc_final: 0.8860 (tpp80) REVERT: L 323 LEU cc_start: 0.9230 (mm) cc_final: 0.8847 (mm) REVERT: M 132 TRP cc_start: 0.7265 (m100) cc_final: 0.7058 (m-10) REVERT: M 135 LEU cc_start: 0.8946 (mp) cc_final: 0.8642 (mp) REVERT: M 156 ASP cc_start: 0.8218 (t0) cc_final: 0.7889 (t0) REVERT: M 162 ILE cc_start: 0.8815 (mt) cc_final: 0.8601 (mt) REVERT: M 163 ILE cc_start: 0.8632 (mp) cc_final: 0.8338 (mm) REVERT: M 246 LYS cc_start: 0.9380 (mmmt) cc_final: 0.9124 (mmmt) REVERT: M 249 LEU cc_start: 0.9283 (pp) cc_final: 0.8961 (pp) REVERT: M 278 ASP cc_start: 0.8167 (t0) cc_final: 0.7942 (t0) REVERT: M 296 LYS cc_start: 0.9220 (ptpp) cc_final: 0.8979 (ptpp) REVERT: M 306 LYS cc_start: 0.8709 (tmtt) cc_final: 0.7912 (tptp) REVERT: M 323 LEU cc_start: 0.9069 (mm) cc_final: 0.8824 (mm) REVERT: N 144 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8615 (mm-30) REVERT: N 164 GLU cc_start: 0.8630 (pp20) cc_final: 0.8265 (pp20) REVERT: N 182 GLU cc_start: 0.9023 (tt0) cc_final: 0.8616 (tt0) REVERT: N 259 MET cc_start: 0.8428 (tmm) cc_final: 0.8030 (tmm) REVERT: N 283 THR cc_start: 0.7640 (p) cc_final: 0.7224 (p) REVERT: N 320 THR cc_start: 0.9569 (m) cc_final: 0.9326 (m) REVERT: N 323 LEU cc_start: 0.9069 (mm) cc_final: 0.8864 (mm) REVERT: O 5 MET cc_start: 0.7553 (mmt) cc_final: 0.7316 (mmt) REVERT: O 144 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8381 (mm-30) REVERT: O 320 THR cc_start: 0.9095 (m) cc_final: 0.8816 (m) outliers start: 8 outliers final: 1 residues processed: 3078 average time/residue: 0.6976 time to fit residues: 3672.3428 Evaluate side-chains 2698 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2696 time to evaluate : 6.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 764 optimal weight: 0.0770 chunk 521 optimal weight: 10.0000 chunk 13 optimal weight: 0.0970 chunk 683 optimal weight: 6.9990 chunk 378 optimal weight: 0.9990 chunk 783 optimal weight: 20.0000 chunk 634 optimal weight: 9.9990 chunk 1 optimal weight: 2.9990 chunk 468 optimal weight: 6.9990 chunk 824 optimal weight: 2.9990 chunk 231 optimal weight: 5.9990 overall best weight: 1.4342 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 113 GLN A 389 ASN A 535 ASN ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 245 GLN D 45 GLN D 113 GLN D 270 GLN D 378 HIS ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 535 ASN E 41 GLN ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 ASN E 270 GLN E 469 GLN E 531 ASN ** E 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 GLN ** F 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 338 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 428 GLN F 450 ASN F 531 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN G 244 HIS G 635 HIS G 730 ASN H 113 GLN H 397 GLN ** H 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 218 ASN I 292 ASN I 397 GLN I 616 HIS J 234 ASN J 276 GLN J 397 GLN J 495 HIS J 757 GLN K 92 HIS ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 523 HIS K 550 ASN K 616 HIS K 757 GLN L 161 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 328 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.3685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 78360 Z= 0.172 Angle : 0.637 14.107 106250 Z= 0.327 Chirality : 0.045 0.209 11910 Planarity : 0.004 0.065 13745 Dihedral : 4.671 23.701 10610 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.66 % Favored : 96.32 % Rotamer: Outliers : 0.14 % Allowed : 2.33 % Favored : 97.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.09), residues: 9425 helix: 0.82 (0.08), residues: 4280 sheet: -0.84 (0.15), residues: 1010 loop : -1.11 (0.10), residues: 4135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP J 688 HIS 0.014 0.001 HIS E 179 PHE 0.024 0.001 PHE A 636 TYR 0.035 0.001 TYR J 515 ARG 0.011 0.001 ARG E 882 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3116 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 3104 time to evaluate : 6.543 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: 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: A 180 ARG cc_start: 0.7786 (ttm170) cc_final: 0.7502 (ttt180) REVERT: A 250 TYR cc_start: 0.7999 (m-80) cc_final: 0.7688 (m-10) REVERT: A 278 VAL cc_start: 0.8881 (p) cc_final: 0.8435 (p) REVERT: A 338 ASN cc_start: 0.8996 (m110) cc_final: 0.8745 (m110) REVERT: A 398 LEU cc_start: 0.8520 (tp) cc_final: 0.7953 (tp) REVERT: A 517 ARG cc_start: 0.9244 (ptp-170) cc_final: 0.8936 (ttm110) REVERT: A 533 ILE cc_start: 0.9313 (pt) cc_final: 0.8606 (pt) REVERT: A 577 TRP cc_start: 0.8516 (t60) cc_final: 0.8295 (t60) REVERT: A 626 ASP cc_start: 0.8790 (p0) cc_final: 0.8046 (p0) REVERT: A 649 LYS cc_start: 0.8704 (mtmt) cc_final: 0.8419 (pttt) REVERT: A 679 LEU cc_start: 0.8678 (tp) cc_final: 0.8436 (tp) REVERT: A 717 ASP cc_start: 0.7647 (t70) cc_final: 0.7072 (t0) REVERT: A 835 THR cc_start: 0.8595 (m) cc_final: 0.8189 (p) REVERT: A 880 LYS cc_start: 0.8090 (tptt) cc_final: 0.7654 (tppt) REVERT: B 109 GLU cc_start: 0.8720 (pp20) cc_final: 0.8433 (tm-30) REVERT: B 124 GLU cc_start: 0.8203 (pm20) cc_final: 0.7852 (pp20) REVERT: B 246 LYS cc_start: 0.8293 (mmmt) cc_final: 0.7949 (mmmt) REVERT: B 278 VAL cc_start: 0.9441 (m) cc_final: 0.9090 (p) REVERT: B 289 LEU cc_start: 0.8566 (tp) cc_final: 0.8320 (tt) REVERT: B 317 ARG cc_start: 0.8128 (ttm-80) cc_final: 0.7708 (ttm-80) REVERT: B 342 LYS cc_start: 0.9158 (mtpt) cc_final: 0.8871 (tttm) REVERT: B 343 ILE cc_start: 0.8896 (mt) cc_final: 0.8586 (mt) REVERT: B 371 MET cc_start: 0.8964 (mtp) cc_final: 0.8512 (mtp) REVERT: B 380 LEU cc_start: 0.8814 (mm) cc_final: 0.8569 (mm) REVERT: B 404 ASP cc_start: 0.9036 (m-30) cc_final: 0.8823 (m-30) REVERT: B 407 LEU cc_start: 0.9482 (mm) cc_final: 0.9201 (mm) REVERT: B 423 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8506 (mp0) REVERT: B 494 TYR cc_start: 0.8279 (p90) cc_final: 0.8044 (p90) REVERT: B 503 MET cc_start: 0.8356 (mtm) cc_final: 0.7740 (mtm) REVERT: B 524 MET cc_start: 0.8693 (mmp) cc_final: 0.8480 (mmt) REVERT: B 532 GLN cc_start: 0.8216 (tm-30) cc_final: 0.7853 (tm-30) REVERT: B 592 MET cc_start: 0.7556 (mtp) cc_final: 0.7153 (mtp) REVERT: B 609 VAL cc_start: 0.8822 (t) cc_final: 0.8336 (t) REVERT: B 610 MET cc_start: 0.8310 (mtm) cc_final: 0.8069 (mtm) REVERT: B 611 LYS cc_start: 0.8968 (tttm) cc_final: 0.8186 (tptm) REVERT: B 680 LYS cc_start: 0.8903 (tttp) cc_final: 0.8587 (tptm) REVERT: B 684 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7636 (mm-30) REVERT: B 758 PHE cc_start: 0.8128 (t80) cc_final: 0.7885 (t80) REVERT: B 766 MET cc_start: 0.8613 (tpp) cc_final: 0.8177 (tpp) REVERT: C 22 GLN cc_start: 0.8832 (tm-30) cc_final: 0.8416 (tm-30) REVERT: C 144 GLU cc_start: 0.9299 (tt0) cc_final: 0.8797 (mm-30) REVERT: C 147 TYR cc_start: 0.8168 (m-80) cc_final: 0.7718 (m-10) REVERT: C 185 GLU cc_start: 0.8599 (pt0) cc_final: 0.8076 (pt0) REVERT: D 31 LEU cc_start: 0.9218 (tt) cc_final: 0.8952 (tt) REVERT: D 34 PHE cc_start: 0.8345 (t80) cc_final: 0.7481 (t80) REVERT: D 40 MET cc_start: 0.8924 (tpt) cc_final: 0.8472 (tpp) REVERT: D 92 HIS cc_start: 0.8137 (m90) cc_final: 0.7918 (m90) REVERT: D 101 VAL cc_start: 0.8738 (t) cc_final: 0.8491 (p) REVERT: D 180 ARG cc_start: 0.7832 (mtp180) cc_final: 0.7364 (ttp-170) REVERT: D 227 VAL cc_start: 0.8585 (m) cc_final: 0.8342 (p) REVERT: D 247 ARG cc_start: 0.8343 (mtp-110) cc_final: 0.8135 (mtm110) REVERT: D 253 GLU cc_start: 0.8245 (pm20) cc_final: 0.7932 (pm20) REVERT: D 256 THR cc_start: 0.8040 (p) cc_final: 0.7651 (p) REVERT: D 288 ASN cc_start: 0.8255 (m110) cc_final: 0.7738 (m110) REVERT: D 338 ASN cc_start: 0.9179 (m110) cc_final: 0.8401 (m110) REVERT: D 341 ARG cc_start: 0.8997 (mtp180) cc_final: 0.8422 (mtm180) REVERT: D 342 LYS cc_start: 0.9003 (ptpp) cc_final: 0.8713 (ptpp) REVERT: D 390 LEU cc_start: 0.8330 (pp) cc_final: 0.8046 (pp) REVERT: D 398 LEU cc_start: 0.8819 (tp) cc_final: 0.8524 (tp) REVERT: D 436 CYS cc_start: 0.8898 (m) cc_final: 0.8504 (m) REVERT: D 439 PHE cc_start: 0.8206 (m-10) cc_final: 0.7831 (m-10) REVERT: D 467 HIS cc_start: 0.8319 (p90) cc_final: 0.7911 (p-80) REVERT: D 502 ARG cc_start: 0.9106 (mtp180) cc_final: 0.8694 (mtm110) REVERT: D 516 PHE cc_start: 0.9179 (m-10) cc_final: 0.8933 (m-10) REVERT: D 577 TRP cc_start: 0.8662 (t60) cc_final: 0.8230 (t60) REVERT: D 681 LEU cc_start: 0.9246 (mm) cc_final: 0.8873 (mm) REVERT: D 684 GLU cc_start: 0.7087 (tp30) cc_final: 0.6836 (tp30) REVERT: D 685 GLU cc_start: 0.7731 (mm-30) cc_final: 0.7190 (mm-30) REVERT: D 787 ASP cc_start: 0.8319 (p0) cc_final: 0.8049 (p0) REVERT: D 835 THR cc_start: 0.8781 (m) cc_final: 0.8442 (p) REVERT: E 40 MET cc_start: 0.8802 (tpp) cc_final: 0.8441 (tpp) REVERT: E 109 GLU cc_start: 0.7535 (tm-30) cc_final: 0.7299 (tm-30) REVERT: E 124 GLU cc_start: 0.8492 (mp0) cc_final: 0.8214 (mp0) REVERT: E 180 ARG cc_start: 0.7713 (ttt180) cc_final: 0.7293 (ttp-170) REVERT: E 247 ARG cc_start: 0.7758 (ttp80) cc_final: 0.7090 (ttp80) REVERT: E 278 VAL cc_start: 0.8786 (p) cc_final: 0.8519 (p) REVERT: E 301 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6683 (mm-30) REVERT: E 336 GLN cc_start: 0.9311 (mt0) cc_final: 0.9082 (mt0) REVERT: E 337 LEU cc_start: 0.9406 (mt) cc_final: 0.9139 (mt) REVERT: E 341 ARG cc_start: 0.9277 (mtp180) cc_final: 0.8399 (mtm-85) REVERT: E 342 LYS cc_start: 0.9378 (ptpp) cc_final: 0.8875 (pttm) REVERT: E 348 MET cc_start: 0.8288 (tpt) cc_final: 0.7890 (tpp) REVERT: E 352 GLN cc_start: 0.7585 (mp10) cc_final: 0.7070 (mp10) REVERT: E 371 MET cc_start: 0.8088 (ptp) cc_final: 0.7810 (ptp) REVERT: E 390 LEU cc_start: 0.8013 (pp) cc_final: 0.7786 (pp) REVERT: E 394 MET cc_start: 0.8773 (mmm) cc_final: 0.8530 (mmm) REVERT: E 409 MET cc_start: 0.5928 (tpt) cc_final: 0.5223 (tpt) REVERT: E 452 TRP cc_start: 0.8242 (t60) cc_final: 0.8032 (t60) REVERT: E 517 ARG cc_start: 0.9307 (ttm110) cc_final: 0.8852 (mtm-85) REVERT: E 530 ILE cc_start: 0.8574 (mt) cc_final: 0.8329 (mt) REVERT: E 531 ASN cc_start: 0.8214 (t0) cc_final: 0.7993 (t0) REVERT: E 544 LEU cc_start: 0.9101 (tt) cc_final: 0.8287 (mp) REVERT: E 570 ASP cc_start: 0.8742 (p0) cc_final: 0.8295 (p0) REVERT: E 577 TRP cc_start: 0.8949 (t60) cc_final: 0.8700 (t60) REVERT: E 609 VAL cc_start: 0.8573 (t) cc_final: 0.8365 (t) REVERT: E 637 TRP cc_start: 0.8707 (t-100) cc_final: 0.8455 (t-100) REVERT: E 667 MET cc_start: 0.7476 (mmp) cc_final: 0.7170 (mmm) REVERT: E 679 LEU cc_start: 0.8569 (tt) cc_final: 0.8357 (tp) REVERT: E 681 LEU cc_start: 0.9264 (mm) cc_final: 0.8079 (mm) REVERT: E 699 LEU cc_start: 0.9384 (mm) cc_final: 0.9174 (mm) REVERT: E 732 LEU cc_start: 0.8375 (mp) cc_final: 0.8126 (mp) REVERT: E 748 ILE cc_start: 0.8846 (pt) cc_final: 0.8277 (pt) REVERT: E 759 ARG cc_start: 0.4964 (ptt90) cc_final: 0.4211 (ptt90) REVERT: E 847 THR cc_start: 0.8573 (t) cc_final: 0.8321 (t) REVERT: F 41 GLN cc_start: 0.9206 (tp-100) cc_final: 0.8935 (tp-100) REVERT: F 132 LYS cc_start: 0.9178 (mtpp) cc_final: 0.8959 (ttpt) REVERT: F 150 THR cc_start: 0.8822 (p) cc_final: 0.8508 (p) REVERT: F 157 GLU cc_start: 0.6293 (tp30) cc_final: 0.6016 (tp30) REVERT: F 278 VAL cc_start: 0.8952 (p) cc_final: 0.8640 (p) REVERT: F 292 ASN cc_start: 0.8957 (m-40) cc_final: 0.8676 (m-40) REVERT: F 342 LYS cc_start: 0.9406 (ptpt) cc_final: 0.9099 (pttt) REVERT: F 344 TYR cc_start: 0.7540 (m-10) cc_final: 0.7334 (m-10) REVERT: F 370 ARG cc_start: 0.8478 (ptp-170) cc_final: 0.8241 (ptp-170) REVERT: F 378 HIS cc_start: 0.7799 (m90) cc_final: 0.7574 (m90) REVERT: F 390 LEU cc_start: 0.8215 (pp) cc_final: 0.7978 (pp) REVERT: F 394 MET cc_start: 0.8792 (mmm) cc_final: 0.8491 (mmt) REVERT: F 398 LEU cc_start: 0.8905 (tp) cc_final: 0.8520 (tp) REVERT: F 409 MET cc_start: 0.7507 (mmt) cc_final: 0.7008 (tpt) REVERT: F 413 ARG cc_start: 0.8547 (tpm170) cc_final: 0.8316 (tpm170) REVERT: F 517 ARG cc_start: 0.9174 (mtp85) cc_final: 0.8560 (mtm-85) REVERT: F 519 MET cc_start: 0.9175 (tpp) cc_final: 0.8557 (tpp) REVERT: F 544 LEU cc_start: 0.8675 (tt) cc_final: 0.7806 (mt) REVERT: F 608 SER cc_start: 0.8920 (t) cc_final: 0.8719 (t) REVERT: F 611 LYS cc_start: 0.8380 (mmtt) cc_final: 0.8135 (mmtp) REVERT: F 681 LEU cc_start: 0.9039 (mm) cc_final: 0.7920 (mm) REVERT: F 684 GLU cc_start: 0.6893 (tp30) cc_final: 0.6685 (tp30) REVERT: F 698 MET cc_start: 0.8226 (mtm) cc_final: 0.7798 (mtm) REVERT: F 709 MET cc_start: 0.7536 (mmm) cc_final: 0.6801 (mmm) REVERT: F 752 GLN cc_start: 0.8396 (pt0) cc_final: 0.7472 (pt0) REVERT: F 849 THR cc_start: 0.8952 (m) cc_final: 0.8693 (p) REVERT: G 40 MET cc_start: 0.9056 (tpp) cc_final: 0.8641 (tpp) REVERT: G 41 GLN cc_start: 0.9032 (tm-30) cc_final: 0.8692 (tm-30) REVERT: G 124 GLU cc_start: 0.8095 (mp0) cc_final: 0.7880 (mp0) REVERT: G 170 ASN cc_start: 0.8585 (m-40) cc_final: 0.8376 (m-40) REVERT: G 232 LEU cc_start: 0.8070 (tt) cc_final: 0.7745 (tt) REVERT: G 262 ASP cc_start: 0.6691 (p0) cc_final: 0.5675 (p0) REVERT: G 292 ASN cc_start: 0.8168 (m110) cc_final: 0.7771 (m-40) REVERT: G 341 ARG cc_start: 0.9144 (mtp180) cc_final: 0.8712 (mtp85) REVERT: G 342 LYS cc_start: 0.9187 (ptpp) cc_final: 0.8970 (ptpp) REVERT: G 345 LEU cc_start: 0.8809 (mt) cc_final: 0.8268 (mt) REVERT: G 348 MET cc_start: 0.7775 (mtm) cc_final: 0.7530 (mtm) REVERT: G 369 VAL cc_start: 0.9239 (m) cc_final: 0.9018 (p) REVERT: G 370 ARG cc_start: 0.8178 (ttp80) cc_final: 0.7899 (ptp-170) REVERT: G 394 MET cc_start: 0.8969 (mtp) cc_final: 0.8555 (mtp) REVERT: G 406 LEU cc_start: 0.8955 (mm) cc_final: 0.8677 (mm) REVERT: G 517 ARG cc_start: 0.9166 (mtp85) cc_final: 0.8689 (mtm-85) REVERT: G 526 ARG cc_start: 0.8066 (ttm110) cc_final: 0.7784 (ttp80) REVERT: G 537 ASP cc_start: 0.8330 (m-30) cc_final: 0.7926 (m-30) REVERT: G 635 HIS cc_start: 0.8808 (m90) cc_final: 0.8545 (m90) REVERT: G 681 LEU cc_start: 0.9320 (mm) cc_final: 0.9025 (mm) REVERT: G 732 LEU cc_start: 0.8444 (mm) cc_final: 0.8240 (mm) REVERT: G 765 ILE cc_start: 0.8935 (mm) cc_final: 0.8182 (mm) REVERT: G 882 ARG cc_start: 0.6387 (ttm110) cc_final: 0.6039 (ttm110) REVERT: G 887 THR cc_start: 0.8461 (m) cc_final: 0.7864 (t) REVERT: H 40 MET cc_start: 0.8335 (mtp) cc_final: 0.8086 (mtm) REVERT: H 42 LYS cc_start: 0.9165 (tmtt) cc_final: 0.8928 (tptp) REVERT: H 70 ASP cc_start: 0.8324 (t0) cc_final: 0.8062 (t70) REVERT: H 111 MET cc_start: 0.7092 (tpt) cc_final: 0.6817 (tpp) REVERT: H 133 LYS cc_start: 0.9004 (mmtt) cc_final: 0.8620 (mmtm) REVERT: H 168 PHE cc_start: 0.7913 (p90) cc_final: 0.7579 (p90) REVERT: H 178 GLU cc_start: 0.8831 (pp20) cc_final: 0.8605 (tm-30) REVERT: H 182 MET cc_start: 0.9023 (ppp) cc_final: 0.8635 (ppp) REVERT: H 290 ILE cc_start: 0.8906 (tt) cc_final: 0.8678 (tt) REVERT: H 293 ILE cc_start: 0.9375 (mm) cc_final: 0.8931 (tp) REVERT: H 297 LEU cc_start: 0.9387 (tp) cc_final: 0.9133 (tp) REVERT: H 341 ARG cc_start: 0.8216 (ptp90) cc_final: 0.7972 (ptp90) REVERT: H 345 LEU cc_start: 0.8029 (tp) cc_final: 0.7569 (tp) REVERT: H 381 PHE cc_start: 0.8127 (m-80) cc_final: 0.7500 (m-80) REVERT: H 494 TYR cc_start: 0.7641 (p90) cc_final: 0.6914 (p90) REVERT: H 498 ASN cc_start: 0.7631 (m110) cc_final: 0.7130 (m110) REVERT: H 527 PHE cc_start: 0.8505 (m-80) cc_final: 0.7924 (m-80) REVERT: H 610 MET cc_start: 0.8485 (mtp) cc_final: 0.8267 (mtp) REVERT: H 611 LYS cc_start: 0.8782 (tmtt) cc_final: 0.7848 (tmtt) REVERT: H 684 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7778 (mm-30) REVERT: H 699 LEU cc_start: 0.9063 (mt) cc_final: 0.8818 (mt) REVERT: H 757 GLN cc_start: 0.6857 (mp10) cc_final: 0.5869 (mm-40) REVERT: H 765 ILE cc_start: 0.9067 (tp) cc_final: 0.8776 (tp) REVERT: H 784 LYS cc_start: 0.8632 (ttmm) cc_final: 0.8432 (ttmm) REVERT: H 793 ASP cc_start: 0.8635 (p0) cc_final: 0.8380 (p0) REVERT: H 840 VAL cc_start: 0.8542 (t) cc_final: 0.8182 (p) REVERT: I 44 ARG cc_start: 0.7936 (ttt180) cc_final: 0.7646 (ttm170) REVERT: I 81 LYS cc_start: 0.8923 (mmmt) cc_final: 0.8652 (mmmm) REVERT: I 109 GLU cc_start: 0.8826 (pp20) cc_final: 0.8596 (pp20) REVERT: I 133 LYS cc_start: 0.9209 (mmmt) cc_final: 0.8181 (mmtm) REVERT: I 175 LEU cc_start: 0.8358 (tp) cc_final: 0.7926 (tp) REVERT: I 184 GLN cc_start: 0.8946 (tp-100) cc_final: 0.8661 (tp-100) REVERT: I 231 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8303 (tp30) REVERT: I 236 ILE cc_start: 0.9195 (mt) cc_final: 0.8754 (tp) REVERT: I 238 TRP cc_start: 0.9282 (t60) cc_final: 0.7928 (t60) REVERT: I 255 LEU cc_start: 0.7943 (tp) cc_final: 0.7668 (pt) REVERT: I 271 LEU cc_start: 0.8300 (tp) cc_final: 0.7458 (tp) REVERT: I 299 THR cc_start: 0.8379 (m) cc_final: 0.8142 (t) REVERT: I 342 LYS cc_start: 0.9270 (ttmt) cc_final: 0.8910 (ttmt) REVERT: I 343 ILE cc_start: 0.9211 (mt) cc_final: 0.8897 (mt) REVERT: I 344 TYR cc_start: 0.8516 (m-80) cc_final: 0.8241 (m-10) REVERT: I 393 ASN cc_start: 0.8091 (t0) cc_final: 0.7816 (t0) REVERT: I 404 ASP cc_start: 0.8865 (m-30) cc_final: 0.8589 (m-30) REVERT: I 467 HIS cc_start: 0.7580 (p-80) cc_final: 0.7233 (p-80) REVERT: I 494 TYR cc_start: 0.7504 (p90) cc_final: 0.6493 (p90) REVERT: I 498 ASN cc_start: 0.8048 (m-40) cc_final: 0.7647 (m110) REVERT: I 503 MET cc_start: 0.7777 (mmt) cc_final: 0.7145 (mmp) REVERT: I 531 ASN cc_start: 0.8415 (m-40) cc_final: 0.8101 (m-40) REVERT: I 577 TRP cc_start: 0.8216 (t-100) cc_final: 0.7644 (t-100) REVERT: I 592 MET cc_start: 0.8399 (mtt) cc_final: 0.7846 (mtt) REVERT: I 609 VAL cc_start: 0.8729 (t) cc_final: 0.8463 (t) REVERT: I 611 LYS cc_start: 0.9074 (tttm) cc_final: 0.8302 (tptm) REVERT: I 620 MET cc_start: 0.7470 (ptp) cc_final: 0.7202 (ptp) REVERT: I 666 MET cc_start: 0.7149 (mmp) cc_final: 0.6875 (mmp) REVERT: I 684 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7397 (mm-30) REVERT: I 874 PHE cc_start: 0.7489 (m-10) cc_final: 0.7272 (m-10) REVERT: J 18 LEU cc_start: 0.9209 (tt) cc_final: 0.8943 (tt) REVERT: J 36 LEU cc_start: 0.9021 (mt) cc_final: 0.8784 (mt) REVERT: J 40 MET cc_start: 0.8351 (mmp) cc_final: 0.8036 (mmm) REVERT: J 42 LYS cc_start: 0.9019 (tmtt) cc_final: 0.8523 (tptp) REVERT: J 44 ARG cc_start: 0.7646 (ttt180) cc_final: 0.7108 (ttm170) REVERT: J 70 ASP cc_start: 0.8155 (t0) cc_final: 0.7822 (t0) REVERT: J 102 LEU cc_start: 0.8156 (mt) cc_final: 0.7629 (mt) REVERT: J 117 VAL cc_start: 0.9051 (t) cc_final: 0.8840 (m) REVERT: J 135 ARG cc_start: 0.8599 (mmt90) cc_final: 0.7308 (mmt90) REVERT: J 180 ARG cc_start: 0.8926 (mtp85) cc_final: 0.8301 (ttm110) REVERT: J 238 TRP cc_start: 0.9125 (t60) cc_final: 0.8735 (t60) REVERT: J 246 LYS cc_start: 0.8436 (tptp) cc_final: 0.8151 (tppt) REVERT: J 291 MET cc_start: 0.7698 (ttm) cc_final: 0.7420 (ttm) REVERT: J 324 PHE cc_start: 0.7879 (m-80) cc_final: 0.7650 (m-80) REVERT: J 339 ASP cc_start: 0.8473 (m-30) cc_final: 0.8189 (m-30) REVERT: J 364 ARG cc_start: 0.7534 (ttm110) cc_final: 0.7298 (ttp80) REVERT: J 365 MET cc_start: 0.8433 (pmm) cc_final: 0.8113 (pmm) REVERT: J 371 MET cc_start: 0.8727 (mmm) cc_final: 0.8517 (mmm) REVERT: J 380 LEU cc_start: 0.8797 (mm) cc_final: 0.8539 (mm) REVERT: J 381 PHE cc_start: 0.7635 (m-80) cc_final: 0.7143 (m-80) REVERT: J 386 ARG cc_start: 0.8082 (mpt180) cc_final: 0.7403 (mtm-85) REVERT: J 402 LEU cc_start: 0.9020 (tt) cc_final: 0.8744 (tp) REVERT: J 501 LEU cc_start: 0.8959 (mm) cc_final: 0.8088 (mm) REVERT: J 611 LYS cc_start: 0.9118 (tttm) cc_final: 0.8519 (tptm) REVERT: J 616 HIS cc_start: 0.7021 (t-90) cc_final: 0.5814 (t-170) REVERT: J 635 HIS cc_start: 0.8636 (m90) cc_final: 0.7562 (m-70) REVERT: J 643 ASP cc_start: 0.8091 (t0) cc_final: 0.6860 (t0) REVERT: J 684 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7717 (mm-30) REVERT: J 765 ILE cc_start: 0.9395 (pt) cc_final: 0.9100 (pt) REVERT: J 766 MET cc_start: 0.8498 (tpp) cc_final: 0.8144 (tpp) REVERT: J 771 TRP cc_start: 0.8721 (m100) cc_final: 0.8515 (m100) REVERT: J 826 LEU cc_start: 0.8588 (pp) cc_final: 0.8291 (pp) REVERT: J 840 VAL cc_start: 0.8873 (t) cc_final: 0.8536 (p) REVERT: J 892 MET cc_start: 0.7302 (tmm) cc_final: 0.6802 (tmm) REVERT: K 18 LEU cc_start: 0.9277 (tt) cc_final: 0.8336 (tt) REVERT: K 42 LYS cc_start: 0.9224 (tmtt) cc_final: 0.8959 (tptp) REVERT: K 109 GLU cc_start: 0.8636 (pp20) cc_final: 0.8214 (pp20) REVERT: K 133 LYS cc_start: 0.9080 (mmmt) cc_final: 0.8436 (mmtm) REVERT: K 218 ASN cc_start: 0.8588 (t0) cc_final: 0.8344 (t0) REVERT: K 291 MET cc_start: 0.8239 (ttm) cc_final: 0.8003 (ttm) REVERT: K 293 ILE cc_start: 0.9242 (mm) cc_final: 0.8996 (tp) REVERT: K 299 THR cc_start: 0.8642 (m) cc_final: 0.8390 (t) REVERT: K 342 LYS cc_start: 0.8895 (ttmm) cc_final: 0.8451 (ttmm) REVERT: K 343 ILE cc_start: 0.9122 (mt) cc_final: 0.8815 (mt) REVERT: K 376 VAL cc_start: 0.9403 (t) cc_final: 0.9193 (p) REVERT: K 380 LEU cc_start: 0.9047 (tp) cc_final: 0.8764 (tp) REVERT: K 410 TYR cc_start: 0.7845 (p90) cc_final: 0.7475 (p90) REVERT: K 477 ILE cc_start: 0.8840 (pt) cc_final: 0.8630 (mm) REVERT: K 501 LEU cc_start: 0.9059 (mm) cc_final: 0.7988 (mm) REVERT: K 577 TRP cc_start: 0.8718 (t-100) cc_final: 0.8412 (t-100) REVERT: K 583 SER cc_start: 0.7910 (t) cc_final: 0.7513 (t) REVERT: K 592 MET cc_start: 0.7292 (mmt) cc_final: 0.6959 (mmt) REVERT: K 610 MET cc_start: 0.8451 (mtm) cc_final: 0.8179 (mtm) REVERT: K 643 ASP cc_start: 0.8036 (t0) cc_final: 0.7822 (t0) REVERT: K 679 LEU cc_start: 0.9006 (tt) cc_final: 0.8786 (tt) REVERT: K 684 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7241 (mm-30) REVERT: K 720 ARG cc_start: 0.9244 (tpt-90) cc_final: 0.8880 (mmm160) REVERT: K 721 PHE cc_start: 0.8863 (t80) cc_final: 0.8353 (t80) REVERT: K 830 VAL cc_start: 0.8525 (t) cc_final: 0.8146 (p) REVERT: K 857 ILE cc_start: 0.9014 (tt) cc_final: 0.8673 (tt) REVERT: K 884 MET cc_start: 0.8234 (mmm) cc_final: 0.8028 (mmm) REVERT: L 5 MET cc_start: 0.6955 (mmp) cc_final: 0.6580 (mmp) REVERT: L 22 GLN cc_start: 0.8890 (tm-30) cc_final: 0.8447 (tm-30) REVERT: L 31 ASP cc_start: 0.8208 (t0) cc_final: 0.7965 (t0) REVERT: L 190 LEU cc_start: 0.9170 (mm) cc_final: 0.8933 (mm) REVERT: L 243 MET cc_start: 0.7412 (mmt) cc_final: 0.6657 (mmt) REVERT: L 320 THR cc_start: 0.9092 (p) cc_final: 0.8613 (p) REVERT: L 322 PHE cc_start: 0.8307 (t80) cc_final: 0.8073 (t80) REVERT: L 323 LEU cc_start: 0.9166 (mm) cc_final: 0.8805 (mm) REVERT: M 132 TRP cc_start: 0.7441 (m100) cc_final: 0.6970 (m-10) REVERT: M 135 LEU cc_start: 0.8929 (mp) cc_final: 0.8566 (mp) REVERT: M 156 ASP cc_start: 0.8012 (t0) cc_final: 0.7681 (t0) REVERT: M 162 ILE cc_start: 0.8809 (mt) cc_final: 0.8485 (mt) REVERT: M 163 ILE cc_start: 0.8592 (mp) cc_final: 0.8320 (mp) REVERT: M 246 LYS cc_start: 0.9332 (mmmt) cc_final: 0.9084 (mmmt) REVERT: M 249 LEU cc_start: 0.9242 (pp) cc_final: 0.8924 (pp) REVERT: M 278 ASP cc_start: 0.8157 (t0) cc_final: 0.7934 (t0) REVERT: M 296 LYS cc_start: 0.9214 (ptpp) cc_final: 0.8955 (ptpp) REVERT: M 306 LYS cc_start: 0.8631 (tmtt) cc_final: 0.8341 (tmtt) REVERT: M 307 ASN cc_start: 0.7302 (m-40) cc_final: 0.6891 (m-40) REVERT: M 323 LEU cc_start: 0.8975 (mm) cc_final: 0.8761 (mm) REVERT: N 144 GLU cc_start: 0.8891 (mm-30) cc_final: 0.8240 (mm-30) REVERT: N 182 GLU cc_start: 0.9042 (tt0) cc_final: 0.8562 (tt0) REVERT: N 283 THR cc_start: 0.7711 (p) cc_final: 0.7279 (p) REVERT: N 320 THR cc_start: 0.9560 (m) cc_final: 0.9237 (m) REVERT: N 323 LEU cc_start: 0.9038 (mm) cc_final: 0.8827 (mm) REVERT: O 144 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8361 (mm-30) REVERT: O 320 THR cc_start: 0.9142 (m) cc_final: 0.8624 (m) outliers start: 12 outliers final: 5 residues processed: 3114 average time/residue: 0.7021 time to fit residues: 3741.0993 Evaluate side-chains 2740 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2735 time to evaluate : 6.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 308 optimal weight: 8.9990 chunk 826 optimal weight: 8.9990 chunk 181 optimal weight: 4.9990 chunk 539 optimal weight: 2.9990 chunk 226 optimal weight: 0.9990 chunk 919 optimal weight: 3.9990 chunk 763 optimal weight: 9.9990 chunk 425 optimal weight: 0.9990 chunk 76 optimal weight: 9.9990 chunk 304 optimal weight: 5.9990 chunk 482 optimal weight: 9.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 523 HIS A 706 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 270 GLN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 469 GLN E 535 ASN ** E 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 706 HIS F 47 GLN ** F 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN F 531 ASN F 730 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 GLN ** G 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 662 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 113 GLN H 234 ASN H 397 GLN ** H 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 616 HIS H 692 ASN I 218 ASN I 292 ASN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 757 GLN K 92 HIS ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 523 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 757 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 324 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8012 moved from start: 0.3902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 78360 Z= 0.197 Angle : 0.647 13.146 106250 Z= 0.334 Chirality : 0.045 0.215 11910 Planarity : 0.004 0.063 13745 Dihedral : 4.653 23.429 10610 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 10.57 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.95 % Favored : 96.03 % Rotamer: Outliers : 0.02 % Allowed : 1.91 % Favored : 98.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.09), residues: 9425 helix: 0.79 (0.08), residues: 4290 sheet: -0.82 (0.15), residues: 1010 loop : -1.06 (0.10), residues: 4125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP F 452 HIS 0.014 0.001 HIS K 523 PHE 0.027 0.002 PHE F 758 TYR 0.031 0.001 TYR F 80 ARG 0.012 0.000 ARG I 529 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3059 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3057 time to evaluate : 6.575 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: 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: A 41 GLN cc_start: 0.9030 (tp40) cc_final: 0.8829 (tp40) REVERT: A 42 LYS cc_start: 0.9393 (ttmt) cc_final: 0.9167 (ttpp) REVERT: A 80 TYR cc_start: 0.8041 (p90) cc_final: 0.7782 (p90) REVERT: A 167 GLU cc_start: 0.7680 (tp30) cc_final: 0.7383 (tp30) REVERT: A 169 LYS cc_start: 0.8666 (mmtm) cc_final: 0.8367 (mmtm) REVERT: A 183 ILE cc_start: 0.8787 (tt) cc_final: 0.8567 (tt) REVERT: A 240 GLU cc_start: 0.7344 (tp30) cc_final: 0.7096 (tp30) REVERT: A 250 TYR cc_start: 0.7999 (m-80) cc_final: 0.7340 (m-10) REVERT: A 278 VAL cc_start: 0.8743 (p) cc_final: 0.8365 (p) REVERT: A 338 ASN cc_start: 0.9007 (m110) cc_final: 0.8760 (m110) REVERT: A 398 LEU cc_start: 0.8630 (tp) cc_final: 0.8428 (tp) REVERT: A 517 ARG cc_start: 0.9255 (ptp-170) cc_final: 0.8958 (ttm110) REVERT: A 533 ILE cc_start: 0.9299 (pt) cc_final: 0.8613 (pt) REVERT: A 570 ASP cc_start: 0.8256 (m-30) cc_final: 0.8028 (m-30) REVERT: A 577 TRP cc_start: 0.8552 (t60) cc_final: 0.8339 (t60) REVERT: A 606 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6966 (mm-30) REVERT: A 614 MET cc_start: 0.8269 (mmp) cc_final: 0.7958 (mmt) REVERT: A 626 ASP cc_start: 0.8819 (p0) cc_final: 0.8031 (p0) REVERT: A 649 LYS cc_start: 0.8757 (mtmt) cc_final: 0.8388 (pttt) REVERT: A 679 LEU cc_start: 0.8749 (tp) cc_final: 0.8495 (tp) REVERT: A 717 ASP cc_start: 0.7912 (t70) cc_final: 0.7468 (t0) REVERT: A 835 THR cc_start: 0.8625 (m) cc_final: 0.8088 (p) REVERT: A 880 LYS cc_start: 0.8177 (tptt) cc_final: 0.7680 (tppt) REVERT: B 109 GLU cc_start: 0.8749 (pp20) cc_final: 0.8453 (tm-30) REVERT: B 124 GLU cc_start: 0.8311 (pm20) cc_final: 0.7979 (pp20) REVERT: B 168 PHE cc_start: 0.7809 (p90) cc_final: 0.7601 (p90) REVERT: B 174 VAL cc_start: 0.9223 (m) cc_final: 0.8819 (p) REVERT: B 278 VAL cc_start: 0.9445 (m) cc_final: 0.9122 (p) REVERT: B 289 LEU cc_start: 0.8568 (tp) cc_final: 0.8333 (tt) REVERT: B 317 ARG cc_start: 0.8174 (ttm-80) cc_final: 0.7706 (ttm-80) REVERT: B 342 LYS cc_start: 0.9148 (mtpt) cc_final: 0.8888 (tttt) REVERT: B 343 ILE cc_start: 0.8900 (mt) cc_final: 0.8628 (mt) REVERT: B 356 ASP cc_start: 0.6709 (m-30) cc_final: 0.6468 (m-30) REVERT: B 369 VAL cc_start: 0.8108 (m) cc_final: 0.7833 (m) REVERT: B 371 MET cc_start: 0.8933 (mtp) cc_final: 0.8553 (mtp) REVERT: B 404 ASP cc_start: 0.9065 (m-30) cc_final: 0.8817 (m-30) REVERT: B 407 LEU cc_start: 0.9477 (mm) cc_final: 0.9188 (mm) REVERT: B 423 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8485 (mp0) REVERT: B 503 MET cc_start: 0.8294 (mtm) cc_final: 0.7773 (mtm) REVERT: B 524 MET cc_start: 0.8711 (mmp) cc_final: 0.8480 (mmp) REVERT: B 532 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7941 (tm-30) REVERT: B 592 MET cc_start: 0.7634 (mtp) cc_final: 0.7198 (mtp) REVERT: B 603 TYR cc_start: 0.8540 (t80) cc_final: 0.8301 (t80) REVERT: B 609 VAL cc_start: 0.8849 (t) cc_final: 0.8399 (t) REVERT: B 610 MET cc_start: 0.8286 (mtm) cc_final: 0.8045 (mtm) REVERT: B 611 LYS cc_start: 0.9003 (tttm) cc_final: 0.8114 (tptm) REVERT: B 666 MET cc_start: 0.6798 (mmp) cc_final: 0.6546 (mmp) REVERT: B 684 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7670 (mm-30) REVERT: B 766 MET cc_start: 0.8645 (tpp) cc_final: 0.8268 (tpp) REVERT: C 22 GLN cc_start: 0.8838 (tm-30) cc_final: 0.8394 (tm-30) REVERT: C 144 GLU cc_start: 0.9298 (tt0) cc_final: 0.8788 (mm-30) REVERT: C 185 GLU cc_start: 0.8566 (pt0) cc_final: 0.8004 (pt0) REVERT: C 320 THR cc_start: 0.8648 (p) cc_final: 0.8350 (p) REVERT: D 34 PHE cc_start: 0.8019 (t80) cc_final: 0.7415 (t80) REVERT: D 40 MET cc_start: 0.8889 (tpt) cc_final: 0.8450 (tpp) REVERT: D 50 TYR cc_start: 0.4994 (t80) cc_final: 0.4769 (t80) REVERT: D 227 VAL cc_start: 0.8582 (m) cc_final: 0.8372 (p) REVERT: D 247 ARG cc_start: 0.8405 (mtp-110) cc_final: 0.8190 (mtm110) REVERT: D 253 GLU cc_start: 0.8229 (pm20) cc_final: 0.7842 (pm20) REVERT: D 256 THR cc_start: 0.8086 (p) cc_final: 0.7679 (p) REVERT: D 338 ASN cc_start: 0.9139 (m110) cc_final: 0.8532 (m110) REVERT: D 341 ARG cc_start: 0.8936 (mtp180) cc_final: 0.8342 (mtm180) REVERT: D 342 LYS cc_start: 0.8992 (ptpp) cc_final: 0.8678 (ptpp) REVERT: D 344 TYR cc_start: 0.7677 (t80) cc_final: 0.6903 (t80) REVERT: D 390 LEU cc_start: 0.8401 (pp) cc_final: 0.8083 (pp) REVERT: D 436 CYS cc_start: 0.8919 (m) cc_final: 0.8503 (m) REVERT: D 439 PHE cc_start: 0.8125 (m-10) cc_final: 0.7860 (m-10) REVERT: D 467 HIS cc_start: 0.8181 (p90) cc_final: 0.7954 (p-80) REVERT: D 502 ARG cc_start: 0.9131 (mtp180) cc_final: 0.8733 (mtm110) REVERT: D 581 ASN cc_start: 0.8631 (t0) cc_final: 0.8376 (t0) REVERT: D 609 VAL cc_start: 0.8502 (t) cc_final: 0.7742 (t) REVERT: D 613 ASP cc_start: 0.8517 (m-30) cc_final: 0.8262 (m-30) REVERT: D 681 LEU cc_start: 0.9248 (mm) cc_final: 0.8848 (mm) REVERT: D 684 GLU cc_start: 0.7177 (tp30) cc_final: 0.6888 (tp30) REVERT: D 685 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7181 (mm-30) REVERT: D 787 ASP cc_start: 0.8283 (p0) cc_final: 0.8059 (p0) REVERT: D 824 PHE cc_start: 0.6964 (p90) cc_final: 0.6649 (p90) REVERT: D 832 PHE cc_start: 0.8479 (t80) cc_final: 0.8267 (t80) REVERT: D 835 THR cc_start: 0.8816 (m) cc_final: 0.8480 (p) REVERT: D 885 ASP cc_start: 0.8239 (t0) cc_final: 0.8006 (t70) REVERT: E 40 MET cc_start: 0.8833 (tpp) cc_final: 0.8469 (tpp) REVERT: E 98 ARG cc_start: 0.8569 (mmp-170) cc_final: 0.8278 (mmp-170) REVERT: E 124 GLU cc_start: 0.8519 (mp0) cc_final: 0.8297 (mp0) REVERT: E 180 ARG cc_start: 0.7655 (ttt180) cc_final: 0.7393 (ttm170) REVERT: E 232 LEU cc_start: 0.8226 (tp) cc_final: 0.8012 (tt) REVERT: E 301 GLU cc_start: 0.7098 (mm-30) cc_final: 0.6686 (mm-30) REVERT: E 336 GLN cc_start: 0.9336 (mt0) cc_final: 0.9103 (mt0) REVERT: E 341 ARG cc_start: 0.9277 (mtp180) cc_final: 0.8901 (mtp-110) REVERT: E 342 LYS cc_start: 0.9384 (ptpp) cc_final: 0.8931 (ptpp) REVERT: E 348 MET cc_start: 0.8292 (tpt) cc_final: 0.8004 (tpt) REVERT: E 352 GLN cc_start: 0.7593 (mp10) cc_final: 0.7132 (mp10) REVERT: E 365 MET cc_start: 0.5125 (pmm) cc_final: 0.4919 (pmm) REVERT: E 371 MET cc_start: 0.8085 (ptp) cc_final: 0.7809 (ptp) REVERT: E 409 MET cc_start: 0.6015 (tpt) cc_final: 0.5306 (tpt) REVERT: E 452 TRP cc_start: 0.8380 (t60) cc_final: 0.8028 (t60) REVERT: E 482 LEU cc_start: 0.8808 (tp) cc_final: 0.8597 (tp) REVERT: E 517 ARG cc_start: 0.9309 (ttm110) cc_final: 0.8831 (mtm-85) REVERT: E 530 ILE cc_start: 0.8573 (mt) cc_final: 0.8291 (mt) REVERT: E 531 ASN cc_start: 0.8310 (t0) cc_final: 0.8048 (t0) REVERT: E 544 LEU cc_start: 0.9114 (tt) cc_final: 0.8285 (mp) REVERT: E 570 ASP cc_start: 0.8745 (p0) cc_final: 0.8483 (p0) REVERT: E 577 TRP cc_start: 0.8964 (t60) cc_final: 0.8698 (t60) REVERT: E 666 MET cc_start: 0.8234 (tmm) cc_final: 0.7935 (tmm) REVERT: E 679 LEU cc_start: 0.8607 (tt) cc_final: 0.8393 (tp) REVERT: E 681 LEU cc_start: 0.9279 (mm) cc_final: 0.8155 (mm) REVERT: E 748 ILE cc_start: 0.8865 (pt) cc_final: 0.8358 (pt) REVERT: E 759 ARG cc_start: 0.5094 (ptt90) cc_final: 0.4459 (ptt180) REVERT: E 784 LYS cc_start: 0.9073 (mmtm) cc_final: 0.8623 (mmmm) REVERT: E 847 THR cc_start: 0.8550 (t) cc_final: 0.8116 (t) REVERT: F 41 GLN cc_start: 0.9204 (tp-100) cc_final: 0.8954 (tp-100) REVERT: F 92 HIS cc_start: 0.8302 (m90) cc_final: 0.8038 (m90) REVERT: F 132 LYS cc_start: 0.9187 (mtpp) cc_final: 0.8888 (ttpp) REVERT: F 150 THR cc_start: 0.8854 (p) cc_final: 0.8578 (p) REVERT: F 157 GLU cc_start: 0.6362 (tp30) cc_final: 0.6074 (tp30) REVERT: F 341 ARG cc_start: 0.9096 (mtp-110) cc_final: 0.8718 (mtp-110) REVERT: F 342 LYS cc_start: 0.9414 (ptpt) cc_final: 0.9100 (pttt) REVERT: F 355 LEU cc_start: 0.8867 (mm) cc_final: 0.8605 (mm) REVERT: F 370 ARG cc_start: 0.8509 (ptp-170) cc_final: 0.8286 (ptp-170) REVERT: F 371 MET cc_start: 0.8553 (ptp) cc_final: 0.8307 (ptp) REVERT: F 378 HIS cc_start: 0.7744 (m90) cc_final: 0.7354 (m90) REVERT: F 390 LEU cc_start: 0.8283 (pp) cc_final: 0.8057 (pp) REVERT: F 394 MET cc_start: 0.8863 (mmm) cc_final: 0.8562 (mmm) REVERT: F 398 LEU cc_start: 0.8908 (tp) cc_final: 0.8430 (tp) REVERT: F 409 MET cc_start: 0.7735 (mmt) cc_final: 0.7231 (tpt) REVERT: F 442 ASP cc_start: 0.8493 (t0) cc_final: 0.8289 (t0) REVERT: F 517 ARG cc_start: 0.9178 (mtp85) cc_final: 0.8555 (mtm-85) REVERT: F 519 MET cc_start: 0.9188 (tpp) cc_final: 0.8612 (tpp) REVERT: F 544 LEU cc_start: 0.8705 (tt) cc_final: 0.7879 (mt) REVERT: F 568 VAL cc_start: 0.9513 (m) cc_final: 0.9249 (p) REVERT: F 582 ARG cc_start: 0.8765 (mmp-170) cc_final: 0.8186 (mmp-170) REVERT: F 681 LEU cc_start: 0.9035 (mm) cc_final: 0.8271 (mm) REVERT: F 684 GLU cc_start: 0.6929 (tp30) cc_final: 0.6687 (tp30) REVERT: F 685 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7456 (mt-10) REVERT: F 724 GLU cc_start: 0.7900 (tp30) cc_final: 0.7616 (tp30) REVERT: F 752 GLN cc_start: 0.8361 (pt0) cc_final: 0.7374 (pt0) REVERT: F 823 ILE cc_start: 0.8997 (mt) cc_final: 0.8792 (mm) REVERT: F 849 THR cc_start: 0.8941 (m) cc_final: 0.8536 (p) REVERT: F 850 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8669 (mmmt) REVERT: F 887 THR cc_start: 0.8510 (m) cc_final: 0.8276 (p) REVERT: G 40 MET cc_start: 0.9077 (tpp) cc_final: 0.8669 (tpp) REVERT: G 41 GLN cc_start: 0.9061 (tm-30) cc_final: 0.8703 (tm-30) REVERT: G 109 GLU cc_start: 0.7660 (tm-30) cc_final: 0.7358 (tm-30) REVERT: G 170 ASN cc_start: 0.8627 (m-40) cc_final: 0.8408 (m-40) REVERT: G 232 LEU cc_start: 0.8072 (tt) cc_final: 0.7721 (tt) REVERT: G 262 ASP cc_start: 0.6712 (p0) cc_final: 0.5916 (p0) REVERT: G 269 LEU cc_start: 0.9313 (mm) cc_final: 0.9014 (mm) REVERT: G 292 ASN cc_start: 0.8253 (m110) cc_final: 0.7947 (m-40) REVERT: G 341 ARG cc_start: 0.9181 (mtp180) cc_final: 0.8720 (mtp85) REVERT: G 345 LEU cc_start: 0.8825 (mt) cc_final: 0.8297 (mt) REVERT: G 348 MET cc_start: 0.7770 (mtm) cc_final: 0.7569 (mtm) REVERT: G 369 VAL cc_start: 0.9236 (m) cc_final: 0.9006 (p) REVERT: G 370 ARG cc_start: 0.8155 (ttp80) cc_final: 0.7805 (ptp-110) REVERT: G 406 LEU cc_start: 0.8992 (mm) cc_final: 0.8684 (mm) REVERT: G 497 TYR cc_start: 0.7841 (t80) cc_final: 0.7554 (t80) REVERT: G 517 ARG cc_start: 0.9171 (mtp85) cc_final: 0.8770 (mtm-85) REVERT: G 526 ARG cc_start: 0.8065 (ttm110) cc_final: 0.7861 (ttp80) REVERT: G 532 GLN cc_start: 0.7893 (tp40) cc_final: 0.7617 (tp40) REVERT: G 536 GLU cc_start: 0.8192 (tp30) cc_final: 0.7631 (tp30) REVERT: G 537 ASP cc_start: 0.8390 (m-30) cc_final: 0.8071 (m-30) REVERT: G 601 SER cc_start: 0.8641 (p) cc_final: 0.8322 (p) REVERT: G 681 LEU cc_start: 0.9277 (mm) cc_final: 0.8960 (mm) REVERT: G 765 ILE cc_start: 0.8645 (mm) cc_final: 0.8250 (mm) REVERT: G 882 ARG cc_start: 0.6499 (ttm110) cc_final: 0.6189 (ttm110) REVERT: G 887 THR cc_start: 0.8540 (m) cc_final: 0.7919 (t) REVERT: H 40 MET cc_start: 0.8320 (mtp) cc_final: 0.8115 (mtm) REVERT: H 49 ASP cc_start: 0.7611 (m-30) cc_final: 0.6660 (m-30) REVERT: H 70 ASP cc_start: 0.8320 (t0) cc_final: 0.8023 (t70) REVERT: H 178 GLU cc_start: 0.8874 (pp20) cc_final: 0.8601 (tm-30) REVERT: H 182 MET cc_start: 0.9029 (ppp) cc_final: 0.8620 (ppp) REVERT: H 291 MET cc_start: 0.7967 (mtm) cc_final: 0.7696 (ttm) REVERT: H 293 ILE cc_start: 0.9379 (mm) cc_final: 0.8911 (tp) REVERT: H 297 LEU cc_start: 0.9397 (tp) cc_final: 0.9135 (tp) REVERT: H 303 ILE cc_start: 0.7216 (pt) cc_final: 0.6709 (pt) REVERT: H 341 ARG cc_start: 0.8279 (ptp90) cc_final: 0.7971 (ptp90) REVERT: H 345 LEU cc_start: 0.8050 (tp) cc_final: 0.7556 (tp) REVERT: H 381 PHE cc_start: 0.8108 (m-80) cc_final: 0.7488 (m-80) REVERT: H 402 LEU cc_start: 0.8983 (tt) cc_final: 0.8744 (tt) REVERT: H 494 TYR cc_start: 0.7718 (p90) cc_final: 0.7014 (p90) REVERT: H 498 ASN cc_start: 0.7632 (m110) cc_final: 0.7141 (m110) REVERT: H 527 PHE cc_start: 0.8561 (m-80) cc_final: 0.7893 (m-80) REVERT: H 611 LYS cc_start: 0.8796 (tmtt) cc_final: 0.7861 (tmtt) REVERT: H 699 LEU cc_start: 0.9044 (mt) cc_final: 0.8811 (mt) REVERT: H 757 GLN cc_start: 0.6881 (mp10) cc_final: 0.6162 (mm-40) REVERT: H 765 ILE cc_start: 0.9057 (tp) cc_final: 0.8813 (tp) REVERT: H 784 LYS cc_start: 0.8686 (ttmm) cc_final: 0.8467 (ttmm) REVERT: H 793 ASP cc_start: 0.8630 (p0) cc_final: 0.8356 (p0) REVERT: H 840 VAL cc_start: 0.8506 (t) cc_final: 0.8147 (p) REVERT: I 44 ARG cc_start: 0.7913 (ttt180) cc_final: 0.7571 (ttm170) REVERT: I 81 LYS cc_start: 0.8891 (mmmt) cc_final: 0.8675 (mmmm) REVERT: I 100 ARG cc_start: 0.8150 (mpp80) cc_final: 0.7910 (mpp80) REVERT: I 133 LYS cc_start: 0.9183 (mmmt) cc_final: 0.8143 (mmtm) REVERT: I 175 LEU cc_start: 0.8374 (tp) cc_final: 0.7938 (tp) REVERT: I 184 GLN cc_start: 0.8938 (tp-100) cc_final: 0.8699 (tp-100) REVERT: I 231 GLU cc_start: 0.8586 (mm-30) cc_final: 0.8301 (tp30) REVERT: I 236 ILE cc_start: 0.9229 (mt) cc_final: 0.8818 (tp) REVERT: I 238 TRP cc_start: 0.9278 (t60) cc_final: 0.8231 (t60) REVERT: I 255 LEU cc_start: 0.8153 (tp) cc_final: 0.7636 (pt) REVERT: I 271 LEU cc_start: 0.8298 (tp) cc_final: 0.7731 (tp) REVERT: I 299 THR cc_start: 0.8318 (m) cc_final: 0.8106 (t) REVERT: I 342 LYS cc_start: 0.9271 (ttmt) cc_final: 0.8940 (ttmt) REVERT: I 343 ILE cc_start: 0.9205 (mt) cc_final: 0.8923 (mt) REVERT: I 344 TYR cc_start: 0.8541 (m-80) cc_final: 0.8297 (m-10) REVERT: I 393 ASN cc_start: 0.8212 (t0) cc_final: 0.7927 (t0) REVERT: I 404 ASP cc_start: 0.8927 (m-30) cc_final: 0.8559 (m-30) REVERT: I 467 HIS cc_start: 0.7602 (p-80) cc_final: 0.7318 (p-80) REVERT: I 494 TYR cc_start: 0.7528 (p90) cc_final: 0.6501 (p90) REVERT: I 498 ASN cc_start: 0.8115 (m-40) cc_final: 0.7858 (m110) REVERT: I 503 MET cc_start: 0.7775 (mmt) cc_final: 0.7155 (mmp) REVERT: I 533 ILE cc_start: 0.9175 (mt) cc_final: 0.8483 (tp) REVERT: I 577 TRP cc_start: 0.8217 (t-100) cc_final: 0.7633 (t-100) REVERT: I 592 MET cc_start: 0.8397 (mtt) cc_final: 0.7917 (mtt) REVERT: I 611 LYS cc_start: 0.9141 (tttm) cc_final: 0.8426 (tptm) REVERT: I 666 MET cc_start: 0.7101 (mmp) cc_final: 0.6851 (mmp) REVERT: I 684 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7508 (mm-30) REVERT: I 766 MET cc_start: 0.8785 (tpt) cc_final: 0.8229 (tpp) REVERT: I 784 LYS cc_start: 0.8316 (ttmm) cc_final: 0.8037 (ttmm) REVERT: I 874 PHE cc_start: 0.7462 (m-10) cc_final: 0.7257 (m-10) REVERT: I 892 MET cc_start: 0.5915 (pmm) cc_final: 0.5349 (pmm) REVERT: J 18 LEU cc_start: 0.9231 (tt) cc_final: 0.9016 (tt) REVERT: J 40 MET cc_start: 0.8441 (mmp) cc_final: 0.8158 (mmm) REVERT: J 42 LYS cc_start: 0.9073 (tmtt) cc_final: 0.8817 (tptp) REVERT: J 44 ARG cc_start: 0.7709 (ttt180) cc_final: 0.7227 (ttm170) REVERT: J 70 ASP cc_start: 0.8190 (t0) cc_final: 0.7895 (t0) REVERT: J 117 VAL cc_start: 0.9041 (t) cc_final: 0.8818 (m) REVERT: J 180 ARG cc_start: 0.8925 (mtp85) cc_final: 0.8298 (ttm110) REVERT: J 218 ASN cc_start: 0.8643 (m-40) cc_final: 0.8401 (m-40) REVERT: J 238 TRP cc_start: 0.9164 (t60) cc_final: 0.8624 (t60) REVERT: J 295 THR cc_start: 0.8668 (t) cc_final: 0.8454 (t) REVERT: J 324 PHE cc_start: 0.7970 (m-80) cc_final: 0.7729 (m-80) REVERT: J 339 ASP cc_start: 0.8399 (m-30) cc_final: 0.8188 (m-30) REVERT: J 365 MET cc_start: 0.8476 (pmm) cc_final: 0.8099 (pmm) REVERT: J 370 ARG cc_start: 0.7975 (tmt170) cc_final: 0.7691 (ttp-170) REVERT: J 372 VAL cc_start: 0.8991 (t) cc_final: 0.8512 (p) REVERT: J 381 PHE cc_start: 0.7618 (m-80) cc_final: 0.7107 (m-80) REVERT: J 386 ARG cc_start: 0.8108 (mpt180) cc_final: 0.7415 (mtm-85) REVERT: J 402 LEU cc_start: 0.9034 (tt) cc_final: 0.8751 (tp) REVERT: J 407 LEU cc_start: 0.9421 (mt) cc_final: 0.9203 (mt) REVERT: J 501 LEU cc_start: 0.9044 (mm) cc_final: 0.8086 (mm) REVERT: J 570 ASP cc_start: 0.8222 (p0) cc_final: 0.8000 (p0) REVERT: J 609 VAL cc_start: 0.9043 (t) cc_final: 0.8487 (t) REVERT: J 611 LYS cc_start: 0.9143 (tttm) cc_final: 0.8260 (tptm) REVERT: J 643 ASP cc_start: 0.8187 (t0) cc_final: 0.7546 (t0) REVERT: J 679 LEU cc_start: 0.9235 (tp) cc_final: 0.8982 (tp) REVERT: J 684 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7988 (mm-30) REVERT: J 744 TYR cc_start: 0.7190 (m-80) cc_final: 0.6983 (m-80) REVERT: J 765 ILE cc_start: 0.9391 (pt) cc_final: 0.9092 (pt) REVERT: J 766 MET cc_start: 0.8548 (tpp) cc_final: 0.8150 (tpp) REVERT: J 840 VAL cc_start: 0.8880 (t) cc_final: 0.8542 (p) REVERT: J 892 MET cc_start: 0.7370 (tmm) cc_final: 0.6903 (tmm) REVERT: K 18 LEU cc_start: 0.9320 (tt) cc_final: 0.8934 (tp) REVERT: K 42 LYS cc_start: 0.9234 (tmtt) cc_final: 0.8958 (tptp) REVERT: K 70 ASP cc_start: 0.7781 (t0) cc_final: 0.7439 (t0) REVERT: K 111 MET cc_start: 0.7403 (tpt) cc_final: 0.6946 (tpp) REVERT: K 133 LYS cc_start: 0.9088 (mmmt) cc_final: 0.7881 (mmtm) REVERT: K 183 ILE cc_start: 0.9166 (pt) cc_final: 0.8909 (pt) REVERT: K 218 ASN cc_start: 0.8620 (t0) cc_final: 0.8399 (t0) REVERT: K 293 ILE cc_start: 0.9249 (mm) cc_final: 0.9020 (tp) REVERT: K 299 THR cc_start: 0.8660 (m) cc_final: 0.8425 (t) REVERT: K 303 ILE cc_start: 0.8721 (pt) cc_final: 0.8435 (pt) REVERT: K 342 LYS cc_start: 0.8850 (ttmm) cc_final: 0.8417 (ttmm) REVERT: K 343 ILE cc_start: 0.9108 (mt) cc_final: 0.8831 (mt) REVERT: K 371 MET cc_start: 0.9115 (mtp) cc_final: 0.8602 (mtt) REVERT: K 376 VAL cc_start: 0.9407 (t) cc_final: 0.9189 (p) REVERT: K 380 LEU cc_start: 0.9084 (tp) cc_final: 0.8748 (tp) REVERT: K 394 MET cc_start: 0.8361 (mtt) cc_final: 0.8147 (mtt) REVERT: K 396 ARG cc_start: 0.8676 (tpp-160) cc_final: 0.8391 (tpp80) REVERT: K 477 ILE cc_start: 0.8928 (pt) cc_final: 0.8656 (mm) REVERT: K 494 TYR cc_start: 0.7645 (p90) cc_final: 0.7225 (p90) REVERT: K 498 ASN cc_start: 0.7868 (m110) cc_final: 0.7651 (m110) REVERT: K 501 LEU cc_start: 0.9043 (mm) cc_final: 0.7977 (mm) REVERT: K 527 PHE cc_start: 0.8975 (m-80) cc_final: 0.8706 (m-80) REVERT: K 592 MET cc_start: 0.7279 (mmt) cc_final: 0.6946 (mmt) REVERT: K 610 MET cc_start: 0.8452 (mtm) cc_final: 0.8157 (mtm) REVERT: K 617 LEU cc_start: 0.8426 (mt) cc_final: 0.7862 (mt) REVERT: K 643 ASP cc_start: 0.8145 (t0) cc_final: 0.7889 (t0) REVERT: K 684 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7304 (mm-30) REVERT: K 720 ARG cc_start: 0.9262 (tpt-90) cc_final: 0.8936 (mmm160) REVERT: K 721 PHE cc_start: 0.8847 (t80) cc_final: 0.8383 (t80) REVERT: K 766 MET cc_start: 0.8220 (tpt) cc_final: 0.7759 (tpp) REVERT: K 770 ASP cc_start: 0.7556 (m-30) cc_final: 0.6959 (m-30) REVERT: K 830 VAL cc_start: 0.8591 (t) cc_final: 0.8194 (p) REVERT: K 859 GLU cc_start: 0.6849 (mp0) cc_final: 0.6570 (mp0) REVERT: K 884 MET cc_start: 0.8211 (mmm) cc_final: 0.7973 (mmm) REVERT: L 5 MET cc_start: 0.6980 (mmp) cc_final: 0.6638 (mmp) REVERT: L 22 GLN cc_start: 0.8898 (tm-30) cc_final: 0.8471 (tm-30) REVERT: L 31 ASP cc_start: 0.8202 (t0) cc_final: 0.7937 (t0) REVERT: L 243 MET cc_start: 0.7203 (mmt) cc_final: 0.6116 (mmt) REVERT: L 320 THR cc_start: 0.9038 (p) cc_final: 0.8833 (p) REVERT: L 322 PHE cc_start: 0.8404 (t80) cc_final: 0.8146 (t80) REVERT: L 323 LEU cc_start: 0.9226 (mm) cc_final: 0.8955 (mm) REVERT: M 135 LEU cc_start: 0.8894 (mp) cc_final: 0.8323 (mp) REVERT: M 144 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7663 (mm-30) REVERT: M 156 ASP cc_start: 0.8088 (t0) cc_final: 0.7722 (t0) REVERT: M 163 ILE cc_start: 0.8616 (mp) cc_final: 0.8389 (mp) REVERT: M 246 LYS cc_start: 0.9373 (mmmt) cc_final: 0.9025 (mmmt) REVERT: M 249 LEU cc_start: 0.9255 (pp) cc_final: 0.8840 (pp) REVERT: M 296 LYS cc_start: 0.9299 (ptpp) cc_final: 0.9043 (ptpp) REVERT: M 317 ASP cc_start: 0.9177 (t70) cc_final: 0.8912 (t0) REVERT: M 320 THR cc_start: 0.9085 (t) cc_final: 0.8806 (m) REVERT: M 323 LEU cc_start: 0.9019 (mm) cc_final: 0.8746 (mm) REVERT: N 144 GLU cc_start: 0.8902 (mm-30) cc_final: 0.7843 (mm-30) REVERT: N 258 LYS cc_start: 0.8992 (ttmt) cc_final: 0.8777 (ttmt) REVERT: N 283 THR cc_start: 0.7626 (p) cc_final: 0.7234 (p) REVERT: N 320 THR cc_start: 0.9544 (m) cc_final: 0.9299 (m) REVERT: O 5 MET cc_start: 0.7475 (mmt) cc_final: 0.7225 (mmt) REVERT: O 132 TRP cc_start: 0.6541 (m-10) cc_final: 0.6340 (m-10) REVERT: O 144 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8469 (mm-30) REVERT: O 320 THR cc_start: 0.9071 (m) cc_final: 0.8799 (m) outliers start: 2 outliers final: 2 residues processed: 3058 average time/residue: 0.6940 time to fit residues: 3645.2210 Evaluate side-chains 2727 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2725 time to evaluate : 6.538 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 886 optimal weight: 20.0000 chunk 103 optimal weight: 0.6980 chunk 523 optimal weight: 8.9990 chunk 671 optimal weight: 7.9990 chunk 520 optimal weight: 3.9990 chunk 773 optimal weight: 8.9990 chunk 513 optimal weight: 2.9990 chunk 915 optimal weight: 7.9990 chunk 573 optimal weight: 8.9990 chunk 558 optimal weight: 1.9990 chunk 422 optimal weight: 0.2980 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN ** A 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 535 ASN A 706 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 616 HIS ** B 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 270 GLN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 535 ASN ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 469 GLN E 616 HIS ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 GLN ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN F 531 ASN F 730 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 GLN G 495 HIS ** G 635 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 113 GLN H 397 GLN H 621 GLN I 218 ASN I 292 ASN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 616 HIS K 92 HIS ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 ASN K 616 HIS ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 307 ASN ** M 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 324 HIS O 28 ASN ** O 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7991 moved from start: 0.4049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 78360 Z= 0.179 Angle : 0.656 16.681 106250 Z= 0.334 Chirality : 0.045 0.376 11910 Planarity : 0.004 0.130 13745 Dihedral : 4.589 23.312 10610 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.78 % Favored : 96.20 % Rotamer: Outliers : 0.02 % Allowed : 1.39 % Favored : 98.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.09), residues: 9425 helix: 0.77 (0.08), residues: 4285 sheet: -0.78 (0.16), residues: 985 loop : -1.06 (0.10), residues: 4155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP M 132 HIS 0.011 0.001 HIS E 179 PHE 0.030 0.001 PHE B 636 TYR 0.025 0.001 TYR G 603 ARG 0.013 0.000 ARG A 789 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3070 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3068 time to evaluate : 6.671 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: symmetry clash revert: symmetry clash REVERT: A 41 GLN cc_start: 0.9037 (tp40) cc_final: 0.8824 (tp40) REVERT: A 42 LYS cc_start: 0.9397 (ttmt) cc_final: 0.9122 (ttpp) REVERT: A 43 VAL cc_start: 0.9169 (t) cc_final: 0.8805 (t) REVERT: A 167 GLU cc_start: 0.7706 (tp30) cc_final: 0.7410 (tp30) REVERT: A 169 LYS cc_start: 0.8642 (mmtm) cc_final: 0.8409 (mmtm) REVERT: A 180 ARG cc_start: 0.7719 (ttt180) cc_final: 0.7489 (ttt180) REVERT: A 240 GLU cc_start: 0.7262 (tp30) cc_final: 0.6988 (tp30) REVERT: A 250 TYR cc_start: 0.7969 (m-80) cc_final: 0.7315 (m-10) REVERT: A 301 GLU cc_start: 0.7274 (mm-30) cc_final: 0.7000 (mm-30) REVERT: A 338 ASN cc_start: 0.9009 (m110) cc_final: 0.8657 (m110) REVERT: A 342 LYS cc_start: 0.9279 (ptpp) cc_final: 0.8986 (ptpp) REVERT: A 398 LEU cc_start: 0.8658 (tp) cc_final: 0.8364 (tp) REVERT: A 517 ARG cc_start: 0.9260 (ptp-170) cc_final: 0.8946 (ttm110) REVERT: A 526 ARG cc_start: 0.8496 (ttp80) cc_final: 0.8271 (ttp80) REVERT: A 533 ILE cc_start: 0.9303 (pt) cc_final: 0.8611 (pt) REVERT: A 544 LEU cc_start: 0.9035 (tt) cc_final: 0.8687 (tt) REVERT: A 546 ASP cc_start: 0.8271 (p0) cc_final: 0.7399 (p0) REVERT: A 570 ASP cc_start: 0.8254 (m-30) cc_final: 0.8037 (m-30) REVERT: A 577 TRP cc_start: 0.8525 (t60) cc_final: 0.8302 (t60) REVERT: A 606 GLU cc_start: 0.7232 (mm-30) cc_final: 0.7023 (mm-30) REVERT: A 626 ASP cc_start: 0.8742 (p0) cc_final: 0.7959 (p0) REVERT: A 635 HIS cc_start: 0.8575 (m90) cc_final: 0.8370 (m170) REVERT: A 649 LYS cc_start: 0.8679 (mtmt) cc_final: 0.8362 (pttt) REVERT: A 679 LEU cc_start: 0.8706 (tp) cc_final: 0.8496 (tp) REVERT: A 717 ASP cc_start: 0.7862 (t70) cc_final: 0.7434 (t0) REVERT: A 835 THR cc_start: 0.8623 (m) cc_final: 0.8114 (p) REVERT: A 880 LYS cc_start: 0.8120 (tptt) cc_final: 0.7736 (tppt) REVERT: A 888 GLN cc_start: 0.8283 (mt0) cc_final: 0.8011 (mt0) REVERT: B 49 ASP cc_start: 0.6761 (m-30) cc_final: 0.6352 (m-30) REVERT: B 109 GLU cc_start: 0.8721 (pp20) cc_final: 0.8412 (tm-30) REVERT: B 174 VAL cc_start: 0.9220 (m) cc_final: 0.8799 (p) REVERT: B 278 VAL cc_start: 0.9447 (m) cc_final: 0.9081 (p) REVERT: B 303 ILE cc_start: 0.8643 (tp) cc_final: 0.8433 (tp) REVERT: B 317 ARG cc_start: 0.8138 (ttm-80) cc_final: 0.7739 (ttm-80) REVERT: B 342 LYS cc_start: 0.9079 (mtpt) cc_final: 0.8646 (ttpp) REVERT: B 343 ILE cc_start: 0.8831 (mt) cc_final: 0.8563 (mt) REVERT: B 356 ASP cc_start: 0.6627 (m-30) cc_final: 0.6279 (m-30) REVERT: B 369 VAL cc_start: 0.8115 (m) cc_final: 0.7858 (m) REVERT: B 371 MET cc_start: 0.8928 (mtp) cc_final: 0.8566 (mtp) REVERT: B 404 ASP cc_start: 0.9054 (m-30) cc_final: 0.8836 (m-30) REVERT: B 407 LEU cc_start: 0.9494 (mm) cc_final: 0.9187 (mm) REVERT: B 423 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8440 (mp0) REVERT: B 503 MET cc_start: 0.8290 (mtm) cc_final: 0.7737 (mtm) REVERT: B 524 MET cc_start: 0.8665 (mmp) cc_final: 0.8378 (mmm) REVERT: B 532 GLN cc_start: 0.8284 (tm-30) cc_final: 0.8051 (tm-30) REVERT: B 592 MET cc_start: 0.7570 (mtp) cc_final: 0.7153 (mtp) REVERT: B 600 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8200 (mt-10) REVERT: B 609 VAL cc_start: 0.8840 (t) cc_final: 0.8351 (t) REVERT: B 610 MET cc_start: 0.8311 (mtm) cc_final: 0.8059 (mtm) REVERT: B 611 LYS cc_start: 0.8994 (tttm) cc_final: 0.8101 (tptm) REVERT: B 635 HIS cc_start: 0.8593 (m90) cc_final: 0.8041 (m-70) REVERT: B 652 MET cc_start: 0.7474 (mmm) cc_final: 0.7206 (tpp) REVERT: B 654 LEU cc_start: 0.9135 (pp) cc_final: 0.8920 (pp) REVERT: B 666 MET cc_start: 0.6787 (mmp) cc_final: 0.6561 (mmp) REVERT: B 684 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7740 (mm-30) REVERT: B 766 MET cc_start: 0.8641 (tpp) cc_final: 0.8290 (tpp) REVERT: C 22 GLN cc_start: 0.8824 (tm-30) cc_final: 0.8389 (tm-30) REVERT: C 135 LEU cc_start: 0.8323 (mt) cc_final: 0.7786 (mt) REVERT: C 144 GLU cc_start: 0.9254 (tt0) cc_final: 0.8787 (mm-30) REVERT: C 162 ILE cc_start: 0.8893 (tp) cc_final: 0.8598 (tp) REVERT: C 163 ILE cc_start: 0.9047 (mp) cc_final: 0.8733 (mp) REVERT: C 185 GLU cc_start: 0.8657 (pt0) cc_final: 0.8042 (pt0) REVERT: D 40 MET cc_start: 0.8904 (tpt) cc_final: 0.8497 (tpp) REVERT: D 42 LYS cc_start: 0.9548 (tmtt) cc_final: 0.9342 (ttpp) REVERT: D 50 TYR cc_start: 0.4942 (t80) cc_final: 0.4727 (t80) REVERT: D 101 VAL cc_start: 0.8756 (t) cc_final: 0.8494 (p) REVERT: D 131 ILE cc_start: 0.8320 (mm) cc_final: 0.8079 (mm) REVERT: D 180 ARG cc_start: 0.7922 (mtp180) cc_final: 0.7203 (ttp-170) REVERT: D 253 GLU cc_start: 0.8222 (pm20) cc_final: 0.7844 (pm20) REVERT: D 256 THR cc_start: 0.8012 (p) cc_final: 0.7568 (p) REVERT: D 288 ASN cc_start: 0.8161 (m110) cc_final: 0.7489 (m110) REVERT: D 342 LYS cc_start: 0.8977 (ptpp) cc_final: 0.8734 (ptpp) REVERT: D 390 LEU cc_start: 0.8355 (pp) cc_final: 0.7981 (pp) REVERT: D 394 MET cc_start: 0.8636 (mtp) cc_final: 0.8108 (mtp) REVERT: D 436 CYS cc_start: 0.8944 (m) cc_final: 0.8517 (m) REVERT: D 439 PHE cc_start: 0.8090 (m-10) cc_final: 0.7889 (m-10) REVERT: D 467 HIS cc_start: 0.8164 (p90) cc_final: 0.7936 (p-80) REVERT: D 502 ARG cc_start: 0.9117 (mtp180) cc_final: 0.8749 (mtm110) REVERT: D 577 TRP cc_start: 0.8651 (t60) cc_final: 0.8278 (t60) REVERT: D 581 ASN cc_start: 0.8619 (t0) cc_final: 0.8338 (t0) REVERT: D 613 ASP cc_start: 0.8513 (m-30) cc_final: 0.8116 (m-30) REVERT: D 681 LEU cc_start: 0.9211 (mm) cc_final: 0.8796 (mm) REVERT: D 684 GLU cc_start: 0.7085 (tp30) cc_final: 0.6817 (tp30) REVERT: D 685 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7214 (mm-30) REVERT: D 787 ASP cc_start: 0.8292 (p0) cc_final: 0.8089 (p0) REVERT: D 835 THR cc_start: 0.8779 (m) cc_final: 0.8392 (p) REVERT: E 40 MET cc_start: 0.8823 (tpp) cc_final: 0.8437 (tpp) REVERT: E 98 ARG cc_start: 0.8649 (mmp-170) cc_final: 0.8326 (mmp-170) REVERT: E 180 ARG cc_start: 0.7619 (ttt180) cc_final: 0.7387 (ttm170) REVERT: E 301 GLU cc_start: 0.7059 (mm-30) cc_final: 0.6525 (mm-30) REVERT: E 336 GLN cc_start: 0.9329 (mt0) cc_final: 0.9100 (mt0) REVERT: E 341 ARG cc_start: 0.9268 (mtp180) cc_final: 0.8886 (mtp-110) REVERT: E 342 LYS cc_start: 0.9382 (ptpp) cc_final: 0.8941 (ptpp) REVERT: E 348 MET cc_start: 0.8267 (tpt) cc_final: 0.8018 (tpt) REVERT: E 352 GLN cc_start: 0.7527 (mp10) cc_final: 0.6997 (mp10) REVERT: E 365 MET cc_start: 0.5119 (pmm) cc_final: 0.4887 (pmm) REVERT: E 371 MET cc_start: 0.8062 (ptp) cc_final: 0.7827 (ptp) REVERT: E 409 MET cc_start: 0.5923 (tpt) cc_final: 0.5184 (tpt) REVERT: E 452 TRP cc_start: 0.8444 (t60) cc_final: 0.8072 (t60) REVERT: E 461 GLU cc_start: 0.7738 (pp20) cc_final: 0.7514 (pp20) REVERT: E 482 LEU cc_start: 0.8865 (tp) cc_final: 0.8637 (tp) REVERT: E 517 ARG cc_start: 0.9299 (ttm110) cc_final: 0.8830 (mtm-85) REVERT: E 530 ILE cc_start: 0.8589 (mt) cc_final: 0.8277 (mt) REVERT: E 531 ASN cc_start: 0.8269 (t0) cc_final: 0.8049 (t0) REVERT: E 544 LEU cc_start: 0.9157 (tt) cc_final: 0.8288 (mp) REVERT: E 570 ASP cc_start: 0.8771 (p0) cc_final: 0.8480 (p0) REVERT: E 577 TRP cc_start: 0.8939 (t60) cc_final: 0.8681 (t60) REVERT: E 609 VAL cc_start: 0.8547 (t) cc_final: 0.8290 (t) REVERT: E 681 LEU cc_start: 0.9266 (mm) cc_final: 0.8154 (mm) REVERT: E 699 LEU cc_start: 0.9380 (mm) cc_final: 0.9097 (mm) REVERT: E 748 ILE cc_start: 0.8858 (pt) cc_final: 0.8326 (pt) REVERT: E 759 ARG cc_start: 0.5001 (ptt90) cc_final: 0.4345 (ptt180) REVERT: E 882 ARG cc_start: 0.7034 (ttt180) cc_final: 0.6635 (ttt90) REVERT: E 884 MET cc_start: 0.6177 (mpp) cc_final: 0.5865 (mpp) REVERT: E 892 MET cc_start: 0.7599 (mmm) cc_final: 0.7063 (mmm) REVERT: F 41 GLN cc_start: 0.9198 (tp-100) cc_final: 0.8960 (tp-100) REVERT: F 92 HIS cc_start: 0.8204 (m90) cc_final: 0.7968 (m90) REVERT: F 132 LYS cc_start: 0.9185 (mtpp) cc_final: 0.8877 (ttpp) REVERT: F 150 THR cc_start: 0.8834 (p) cc_final: 0.8557 (p) REVERT: F 157 GLU cc_start: 0.6279 (tp30) cc_final: 0.5987 (tp30) REVERT: F 233 ARG cc_start: 0.7846 (pmt170) cc_final: 0.7547 (pmt170) REVERT: F 341 ARG cc_start: 0.9049 (mtp-110) cc_final: 0.8797 (mtp-110) REVERT: F 342 LYS cc_start: 0.9402 (ptpt) cc_final: 0.9066 (pttt) REVERT: F 355 LEU cc_start: 0.8862 (mm) cc_final: 0.8621 (mm) REVERT: F 370 ARG cc_start: 0.8505 (ptp-170) cc_final: 0.8283 (ptp-170) REVERT: F 371 MET cc_start: 0.8581 (ptp) cc_final: 0.8256 (ptp) REVERT: F 378 HIS cc_start: 0.7576 (m90) cc_final: 0.7264 (m90) REVERT: F 390 LEU cc_start: 0.8282 (pp) cc_final: 0.8069 (pp) REVERT: F 394 MET cc_start: 0.8865 (mmm) cc_final: 0.8573 (mmm) REVERT: F 398 LEU cc_start: 0.8895 (tp) cc_final: 0.8397 (tp) REVERT: F 409 MET cc_start: 0.7722 (mmt) cc_final: 0.7216 (tpt) REVERT: F 434 TYR cc_start: 0.5775 (m-80) cc_final: 0.4968 (m-80) REVERT: F 517 ARG cc_start: 0.9270 (mtp85) cc_final: 0.8608 (mtm-85) REVERT: F 519 MET cc_start: 0.9193 (tpp) cc_final: 0.8535 (tpp) REVERT: F 544 LEU cc_start: 0.8705 (tt) cc_final: 0.7861 (mt) REVERT: F 582 ARG cc_start: 0.8692 (mmp-170) cc_final: 0.8121 (mmp-170) REVERT: F 681 LEU cc_start: 0.9010 (mm) cc_final: 0.8241 (mm) REVERT: F 684 GLU cc_start: 0.6914 (tp30) cc_final: 0.6632 (tp30) REVERT: F 685 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7425 (mt-10) REVERT: F 699 LEU cc_start: 0.9307 (mm) cc_final: 0.9086 (mm) REVERT: F 724 GLU cc_start: 0.7865 (tp30) cc_final: 0.7558 (tp30) REVERT: F 752 GLN cc_start: 0.8253 (pt0) cc_final: 0.7282 (pt0) REVERT: F 849 THR cc_start: 0.8907 (m) cc_final: 0.8621 (p) REVERT: F 892 MET cc_start: 0.6331 (mpp) cc_final: 0.5173 (ppp) REVERT: G 40 MET cc_start: 0.9061 (tpp) cc_final: 0.8663 (tpp) REVERT: G 41 GLN cc_start: 0.9047 (tm-30) cc_final: 0.8703 (tm-30) REVERT: G 232 LEU cc_start: 0.8000 (tt) cc_final: 0.7706 (tt) REVERT: G 262 ASP cc_start: 0.6700 (p0) cc_final: 0.5804 (p0) REVERT: G 292 ASN cc_start: 0.8254 (m110) cc_final: 0.7907 (m-40) REVERT: G 341 ARG cc_start: 0.9154 (mtp180) cc_final: 0.8709 (mtp85) REVERT: G 345 LEU cc_start: 0.8793 (mt) cc_final: 0.8275 (mt) REVERT: G 348 MET cc_start: 0.7730 (mtm) cc_final: 0.7479 (mtm) REVERT: G 394 MET cc_start: 0.8966 (mtp) cc_final: 0.8582 (mtp) REVERT: G 406 LEU cc_start: 0.9020 (mm) cc_final: 0.8675 (mm) REVERT: G 517 ARG cc_start: 0.9178 (mtp85) cc_final: 0.8738 (mtm-85) REVERT: G 532 GLN cc_start: 0.7908 (tp40) cc_final: 0.7657 (tp40) REVERT: G 536 GLU cc_start: 0.8137 (tp30) cc_final: 0.7670 (tp30) REVERT: G 537 ASP cc_start: 0.8367 (m-30) cc_final: 0.8059 (m-30) REVERT: G 681 LEU cc_start: 0.9258 (mm) cc_final: 0.8803 (mm) REVERT: G 882 ARG cc_start: 0.6454 (ttm110) cc_final: 0.6174 (ttm110) REVERT: G 887 THR cc_start: 0.8337 (m) cc_final: 0.7703 (t) REVERT: H 40 MET cc_start: 0.8315 (mtp) cc_final: 0.8114 (mtm) REVERT: H 178 GLU cc_start: 0.8862 (pp20) cc_final: 0.8590 (tm-30) REVERT: H 182 MET cc_start: 0.9027 (ppp) cc_final: 0.8626 (ppp) REVERT: H 293 ILE cc_start: 0.9352 (mm) cc_final: 0.8868 (tp) REVERT: H 297 LEU cc_start: 0.9390 (tp) cc_final: 0.9095 (tp) REVERT: H 341 ARG cc_start: 0.8266 (ptp90) cc_final: 0.7976 (ptp90) REVERT: H 345 LEU cc_start: 0.8023 (tp) cc_final: 0.7545 (tp) REVERT: H 381 PHE cc_start: 0.8043 (m-80) cc_final: 0.7363 (m-80) REVERT: H 402 LEU cc_start: 0.8983 (tt) cc_final: 0.8757 (tt) REVERT: H 494 TYR cc_start: 0.7637 (p90) cc_final: 0.6922 (p90) REVERT: H 498 ASN cc_start: 0.7664 (m110) cc_final: 0.7249 (m110) REVERT: H 527 PHE cc_start: 0.8543 (m-80) cc_final: 0.7953 (m-80) REVERT: H 610 MET cc_start: 0.8502 (mtp) cc_final: 0.8254 (mtp) REVERT: H 611 LYS cc_start: 0.8790 (tmtt) cc_final: 0.7837 (tmtt) REVERT: H 684 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7527 (mm-30) REVERT: H 747 GLU cc_start: 0.8412 (pm20) cc_final: 0.8207 (pm20) REVERT: H 765 ILE cc_start: 0.9062 (tp) cc_final: 0.8798 (tp) REVERT: H 784 LYS cc_start: 0.8620 (ttmm) cc_final: 0.8404 (ttmm) REVERT: H 793 ASP cc_start: 0.8550 (p0) cc_final: 0.8319 (p0) REVERT: H 840 VAL cc_start: 0.8518 (t) cc_final: 0.8094 (p) REVERT: I 44 ARG cc_start: 0.7936 (ttt180) cc_final: 0.7549 (ttm170) REVERT: I 109 GLU cc_start: 0.8867 (pp20) cc_final: 0.8632 (pp20) REVERT: I 133 LYS cc_start: 0.9183 (mmmt) cc_final: 0.8097 (mmtm) REVERT: I 175 LEU cc_start: 0.8376 (tp) cc_final: 0.7950 (tp) REVERT: I 184 GLN cc_start: 0.8945 (tp-100) cc_final: 0.8709 (tp-100) REVERT: I 218 ASN cc_start: 0.8675 (m-40) cc_final: 0.8311 (p0) REVERT: I 220 LEU cc_start: 0.9548 (tp) cc_final: 0.9330 (tp) REVERT: I 231 GLU cc_start: 0.8574 (mm-30) cc_final: 0.8245 (tp30) REVERT: I 236 ILE cc_start: 0.9225 (mt) cc_final: 0.8808 (tp) REVERT: I 255 LEU cc_start: 0.8158 (tp) cc_final: 0.7655 (pt) REVERT: I 271 LEU cc_start: 0.8300 (tp) cc_final: 0.8078 (tp) REVERT: I 343 ILE cc_start: 0.9158 (mt) cc_final: 0.8850 (mt) REVERT: I 344 TYR cc_start: 0.8549 (m-80) cc_final: 0.8283 (m-80) REVERT: I 404 ASP cc_start: 0.8933 (m-30) cc_final: 0.8559 (m-30) REVERT: I 467 HIS cc_start: 0.7571 (p-80) cc_final: 0.7209 (p-80) REVERT: I 494 TYR cc_start: 0.7468 (p90) cc_final: 0.6484 (p90) REVERT: I 498 ASN cc_start: 0.8090 (m-40) cc_final: 0.7571 (m110) REVERT: I 503 MET cc_start: 0.7729 (mmt) cc_final: 0.7084 (mmp) REVERT: I 524 MET cc_start: 0.8388 (mmm) cc_final: 0.8030 (mmm) REVERT: I 531 ASN cc_start: 0.8430 (m-40) cc_final: 0.8146 (m-40) REVERT: I 533 ILE cc_start: 0.9167 (mt) cc_final: 0.8509 (tp) REVERT: I 577 TRP cc_start: 0.8160 (t-100) cc_final: 0.7549 (t-100) REVERT: I 592 MET cc_start: 0.8408 (mtt) cc_final: 0.7878 (mtt) REVERT: I 609 VAL cc_start: 0.8677 (t) cc_final: 0.8471 (t) REVERT: I 611 LYS cc_start: 0.9127 (tttm) cc_final: 0.8412 (tptm) REVERT: I 684 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7366 (mm-30) REVERT: I 764 ARG cc_start: 0.8729 (ttp80) cc_final: 0.8411 (ttp80) REVERT: I 850 LYS cc_start: 0.8668 (mmmt) cc_final: 0.8201 (mmmm) REVERT: I 874 PHE cc_start: 0.7460 (m-10) cc_final: 0.7231 (m-10) REVERT: J 18 LEU cc_start: 0.9272 (tt) cc_final: 0.8912 (tt) REVERT: J 36 LEU cc_start: 0.9044 (mt) cc_final: 0.8787 (mt) REVERT: J 40 MET cc_start: 0.8516 (mmp) cc_final: 0.8225 (mmm) REVERT: J 42 LYS cc_start: 0.9140 (tmtt) cc_final: 0.8756 (tptp) REVERT: J 44 ARG cc_start: 0.7795 (ttt180) cc_final: 0.7242 (ttm170) REVERT: J 70 ASP cc_start: 0.8212 (t0) cc_final: 0.7858 (t0) REVERT: J 117 VAL cc_start: 0.9034 (t) cc_final: 0.8804 (m) REVERT: J 135 ARG cc_start: 0.8604 (mmt90) cc_final: 0.7435 (mmt90) REVERT: J 180 ARG cc_start: 0.8732 (mtp85) cc_final: 0.8173 (ttm110) REVERT: J 238 TRP cc_start: 0.9152 (t60) cc_final: 0.8655 (t60) REVERT: J 339 ASP cc_start: 0.8401 (m-30) cc_final: 0.8153 (m-30) REVERT: J 365 MET cc_start: 0.8419 (pmm) cc_final: 0.8165 (pmm) REVERT: J 370 ARG cc_start: 0.7912 (tmt170) cc_final: 0.7638 (ttp-170) REVERT: J 371 MET cc_start: 0.8789 (mmm) cc_final: 0.8290 (mmt) REVERT: J 372 VAL cc_start: 0.8728 (t) cc_final: 0.8341 (p) REVERT: J 381 PHE cc_start: 0.7663 (m-80) cc_final: 0.7293 (m-80) REVERT: J 386 ARG cc_start: 0.8105 (mpt180) cc_final: 0.7748 (mpp80) REVERT: J 402 LEU cc_start: 0.9029 (tt) cc_final: 0.8782 (tp) REVERT: J 407 LEU cc_start: 0.9429 (mt) cc_final: 0.9214 (mt) REVERT: J 501 LEU cc_start: 0.8952 (mm) cc_final: 0.8136 (mm) REVERT: J 503 MET cc_start: 0.7446 (tmm) cc_final: 0.7134 (tmm) REVERT: J 611 LYS cc_start: 0.9093 (tttm) cc_final: 0.8310 (tptm) REVERT: J 616 HIS cc_start: 0.7357 (t-170) cc_final: 0.5869 (t-170) REVERT: J 617 LEU cc_start: 0.8723 (mm) cc_final: 0.8376 (mm) REVERT: J 620 MET cc_start: 0.7842 (ptp) cc_final: 0.6385 (ptp) REVERT: J 643 ASP cc_start: 0.7997 (t0) cc_final: 0.7054 (t0) REVERT: J 666 MET cc_start: 0.7012 (mmp) cc_final: 0.6798 (mmp) REVERT: J 765 ILE cc_start: 0.9390 (pt) cc_final: 0.9181 (pt) REVERT: J 766 MET cc_start: 0.8555 (tpp) cc_final: 0.8141 (tpp) REVERT: J 826 LEU cc_start: 0.8605 (pp) cc_final: 0.8323 (pp) REVERT: J 840 VAL cc_start: 0.8889 (t) cc_final: 0.8573 (p) REVERT: J 892 MET cc_start: 0.7393 (tmm) cc_final: 0.6842 (tmm) REVERT: K 18 LEU cc_start: 0.9261 (tt) cc_final: 0.8877 (tt) REVERT: K 42 LYS cc_start: 0.9205 (tmtt) cc_final: 0.8979 (tptp) REVERT: K 70 ASP cc_start: 0.7768 (t0) cc_final: 0.7508 (t0) REVERT: K 109 GLU cc_start: 0.8652 (pp20) cc_final: 0.8286 (pp20) REVERT: K 133 LYS cc_start: 0.9039 (mmmt) cc_final: 0.7769 (mmtm) REVERT: K 183 ILE cc_start: 0.9161 (pt) cc_final: 0.8889 (pt) REVERT: K 218 ASN cc_start: 0.8583 (t0) cc_final: 0.8372 (t0) REVERT: K 291 MET cc_start: 0.8233 (ttm) cc_final: 0.7973 (ttm) REVERT: K 293 ILE cc_start: 0.9241 (mm) cc_final: 0.9036 (tp) REVERT: K 299 THR cc_start: 0.8634 (m) cc_final: 0.8381 (t) REVERT: K 303 ILE cc_start: 0.8732 (pt) cc_final: 0.8474 (pt) REVERT: K 342 LYS cc_start: 0.8853 (ttmm) cc_final: 0.8418 (ttmm) REVERT: K 343 ILE cc_start: 0.9098 (mt) cc_final: 0.8804 (mt) REVERT: K 345 LEU cc_start: 0.8214 (mt) cc_final: 0.7821 (mt) REVERT: K 371 MET cc_start: 0.9153 (mtp) cc_final: 0.8568 (mtt) REVERT: K 376 VAL cc_start: 0.9463 (t) cc_final: 0.9229 (p) REVERT: K 380 LEU cc_start: 0.9060 (tp) cc_final: 0.8684 (tp) REVERT: K 409 MET cc_start: 0.8391 (ttm) cc_final: 0.8101 (ttt) REVERT: K 477 ILE cc_start: 0.8914 (pt) cc_final: 0.8674 (mm) REVERT: K 494 TYR cc_start: 0.7612 (p90) cc_final: 0.7092 (p90) REVERT: K 498 ASN cc_start: 0.7908 (m110) cc_final: 0.7701 (m110) REVERT: K 501 LEU cc_start: 0.9042 (mm) cc_final: 0.8028 (mm) REVERT: K 527 PHE cc_start: 0.8873 (m-80) cc_final: 0.8579 (m-80) REVERT: K 577 TRP cc_start: 0.8805 (t-100) cc_final: 0.8112 (t-100) REVERT: K 592 MET cc_start: 0.7276 (mmt) cc_final: 0.6984 (mmt) REVERT: K 643 ASP cc_start: 0.8201 (t0) cc_final: 0.7919 (t0) REVERT: K 684 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7302 (mm-30) REVERT: K 720 ARG cc_start: 0.9264 (tpt-90) cc_final: 0.8937 (mmm160) REVERT: K 721 PHE cc_start: 0.8843 (t80) cc_final: 0.8355 (t80) REVERT: K 766 MET cc_start: 0.8156 (tpt) cc_final: 0.7693 (tpp) REVERT: K 770 ASP cc_start: 0.7022 (m-30) cc_final: 0.6800 (m-30) REVERT: K 830 VAL cc_start: 0.8590 (t) cc_final: 0.8202 (p) REVERT: K 859 GLU cc_start: 0.6947 (mp0) cc_final: 0.6740 (mp0) REVERT: K 884 MET cc_start: 0.8141 (mmm) cc_final: 0.7920 (mmm) REVERT: L 5 MET cc_start: 0.6947 (mmp) cc_final: 0.6580 (mmp) REVERT: L 22 GLN cc_start: 0.8898 (tm-30) cc_final: 0.8455 (tm-30) REVERT: L 31 ASP cc_start: 0.8210 (t0) cc_final: 0.7776 (t0) REVERT: L 189 ASP cc_start: 0.8862 (m-30) cc_final: 0.8644 (m-30) REVERT: L 243 MET cc_start: 0.7110 (mmt) cc_final: 0.6065 (mmt) REVERT: L 320 THR cc_start: 0.9092 (p) cc_final: 0.8671 (p) REVERT: L 322 PHE cc_start: 0.8370 (t80) cc_final: 0.8134 (t80) REVERT: L 323 LEU cc_start: 0.9196 (mm) cc_final: 0.8860 (mm) REVERT: M 132 TRP cc_start: 0.7440 (m100) cc_final: 0.7155 (m100) REVERT: M 135 LEU cc_start: 0.8802 (mp) cc_final: 0.8573 (mp) REVERT: M 144 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7813 (mm-30) REVERT: M 156 ASP cc_start: 0.7934 (t0) cc_final: 0.7568 (t0) REVERT: M 164 GLU cc_start: 0.7917 (pp20) cc_final: 0.7577 (pp20) REVERT: M 246 LYS cc_start: 0.9367 (mmmt) cc_final: 0.8994 (mmmt) REVERT: M 249 LEU cc_start: 0.9327 (pp) cc_final: 0.8797 (pp) REVERT: M 278 ASP cc_start: 0.8199 (t0) cc_final: 0.7888 (t0) REVERT: M 296 LYS cc_start: 0.9265 (ptpp) cc_final: 0.9006 (ptpp) REVERT: M 306 LYS cc_start: 0.8973 (tmtt) cc_final: 0.8466 (tptp) REVERT: M 317 ASP cc_start: 0.9124 (t70) cc_final: 0.8854 (t0) REVERT: M 320 THR cc_start: 0.9089 (t) cc_final: 0.8812 (m) REVERT: M 323 LEU cc_start: 0.8950 (mm) cc_final: 0.8729 (mm) REVERT: N 144 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8273 (mm-30) REVERT: N 248 LEU cc_start: 0.9394 (tt) cc_final: 0.9188 (tt) REVERT: N 258 LYS cc_start: 0.8837 (ttmt) cc_final: 0.8545 (ttmt) REVERT: N 305 LYS cc_start: 0.8951 (tptp) cc_final: 0.8632 (tptt) REVERT: N 320 THR cc_start: 0.9595 (m) cc_final: 0.9170 (m) REVERT: O 144 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8501 (mm-30) REVERT: O 173 LEU cc_start: 0.9073 (mm) cc_final: 0.8859 (mm) REVERT: O 320 THR cc_start: 0.9156 (m) cc_final: 0.8682 (t) outliers start: 2 outliers final: 0 residues processed: 3069 average time/residue: 0.6959 time to fit residues: 3662.7086 Evaluate side-chains 2725 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2725 time to evaluate : 6.596 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 566 optimal weight: 7.9990 chunk 365 optimal weight: 0.1980 chunk 546 optimal weight: 2.9990 chunk 275 optimal weight: 20.0000 chunk 179 optimal weight: 5.9990 chunk 177 optimal weight: 3.9990 chunk 582 optimal weight: 6.9990 chunk 623 optimal weight: 10.0000 chunk 452 optimal weight: 6.9990 chunk 85 optimal weight: 0.9980 chunk 719 optimal weight: 7.9990 overall best weight: 2.8386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 78 GLN A 389 ASN ** A 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 450 ASN B 616 HIS ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 ASN E 469 GLN E 535 ASN ** E 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 GLN F 230 GLN ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN F 467 HIS F 531 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 GLN H 113 GLN H 397 GLN H 616 HIS H 692 ASN H 757 GLN I 292 ASN I 397 GLN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 397 GLN J 450 ASN ** J 635 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 656 HIS ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 411 ASN K 550 ASN K 616 HIS K 757 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.4199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 78360 Z= 0.202 Angle : 0.673 15.613 106250 Z= 0.344 Chirality : 0.046 0.239 11910 Planarity : 0.005 0.125 13745 Dihedral : 4.627 23.475 10610 Min Nonbonded Distance : 2.346 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.10 % Favored : 95.88 % Rotamer: Outliers : 0.02 % Allowed : 1.12 % Favored : 98.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.09), residues: 9425 helix: 0.73 (0.08), residues: 4285 sheet: -0.86 (0.16), residues: 935 loop : -1.06 (0.10), residues: 4205 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP E 771 HIS 0.014 0.001 HIS E 706 PHE 0.035 0.002 PHE I 516 TYR 0.033 0.001 TYR D 344 ARG 0.013 0.000 ARG D 386 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3035 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3033 time to evaluate : 6.585 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: symmetry clash revert: symmetry clash REVERT: A 42 LYS cc_start: 0.9415 (ttmt) cc_final: 0.9132 (ttpp) REVERT: A 167 GLU cc_start: 0.7715 (tp30) cc_final: 0.7396 (tp30) REVERT: A 169 LYS cc_start: 0.8617 (mmtm) cc_final: 0.8384 (mmtm) REVERT: A 183 ILE cc_start: 0.8782 (tt) cc_final: 0.8574 (tt) REVERT: A 240 GLU cc_start: 0.7255 (tp30) cc_final: 0.6985 (tp30) REVERT: A 250 TYR cc_start: 0.7973 (m-80) cc_final: 0.7337 (m-10) REVERT: A 338 ASN cc_start: 0.9012 (m110) cc_final: 0.8781 (m110) REVERT: A 398 LEU cc_start: 0.8667 (tp) cc_final: 0.8431 (tp) REVERT: A 517 ARG cc_start: 0.9254 (ptp-170) cc_final: 0.8936 (ttm110) REVERT: A 526 ARG cc_start: 0.8543 (ttp80) cc_final: 0.8259 (ttp80) REVERT: A 533 ILE cc_start: 0.9326 (pt) cc_final: 0.8651 (pt) REVERT: A 549 PHE cc_start: 0.8098 (t80) cc_final: 0.7758 (t80) REVERT: A 570 ASP cc_start: 0.8303 (m-30) cc_final: 0.7979 (m-30) REVERT: A 577 TRP cc_start: 0.8580 (t60) cc_final: 0.8337 (t60) REVERT: A 606 GLU cc_start: 0.7264 (mm-30) cc_final: 0.7040 (mm-30) REVERT: A 626 ASP cc_start: 0.8818 (p0) cc_final: 0.8018 (p0) REVERT: A 649 LYS cc_start: 0.8766 (mtmt) cc_final: 0.8375 (pttt) REVERT: A 717 ASP cc_start: 0.7948 (t70) cc_final: 0.7633 (t0) REVERT: A 835 THR cc_start: 0.8590 (m) cc_final: 0.8027 (p) REVERT: B 70 ASP cc_start: 0.8480 (m-30) cc_final: 0.7799 (t0) REVERT: B 109 GLU cc_start: 0.8763 (pp20) cc_final: 0.8395 (tm-30) REVERT: B 187 LEU cc_start: 0.9074 (tt) cc_final: 0.8781 (mp) REVERT: B 278 VAL cc_start: 0.9456 (m) cc_final: 0.9094 (p) REVERT: B 317 ARG cc_start: 0.8207 (ttm-80) cc_final: 0.7885 (ttm-80) REVERT: B 342 LYS cc_start: 0.9070 (mtpt) cc_final: 0.8823 (tttt) REVERT: B 343 ILE cc_start: 0.8834 (mt) cc_final: 0.8535 (mt) REVERT: B 356 ASP cc_start: 0.6685 (m-30) cc_final: 0.6437 (m-30) REVERT: B 369 VAL cc_start: 0.8149 (m) cc_final: 0.7902 (m) REVERT: B 371 MET cc_start: 0.8948 (mtp) cc_final: 0.8532 (mtp) REVERT: B 407 LEU cc_start: 0.9478 (mm) cc_final: 0.9199 (mm) REVERT: B 423 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8430 (mp0) REVERT: B 503 MET cc_start: 0.8287 (mtm) cc_final: 0.7718 (mtm) REVERT: B 524 MET cc_start: 0.8600 (mmp) cc_final: 0.8313 (mmm) REVERT: B 532 GLN cc_start: 0.8335 (tm-30) cc_final: 0.8022 (tm-30) REVERT: B 592 MET cc_start: 0.7587 (mtp) cc_final: 0.7251 (mtp) REVERT: B 600 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8264 (mt-10) REVERT: B 609 VAL cc_start: 0.8821 (t) cc_final: 0.8365 (t) REVERT: B 611 LYS cc_start: 0.9002 (tttm) cc_final: 0.8184 (tptm) REVERT: B 613 ASP cc_start: 0.8480 (m-30) cc_final: 0.8148 (m-30) REVERT: B 616 HIS cc_start: 0.6901 (m90) cc_final: 0.6539 (m-70) REVERT: B 666 MET cc_start: 0.6849 (mmp) cc_final: 0.6592 (mmp) REVERT: B 684 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7828 (mm-30) REVERT: B 688 TRP cc_start: 0.8823 (m100) cc_final: 0.8196 (m100) REVERT: B 705 MET cc_start: 0.7531 (tpt) cc_final: 0.6621 (tpt) REVERT: B 766 MET cc_start: 0.8608 (tpp) cc_final: 0.8290 (tpp) REVERT: C 22 GLN cc_start: 0.8827 (tm-30) cc_final: 0.8394 (tm-30) REVERT: C 135 LEU cc_start: 0.8174 (mt) cc_final: 0.7724 (mt) REVERT: C 144 GLU cc_start: 0.9270 (tt0) cc_final: 0.8759 (mm-30) REVERT: C 162 ILE cc_start: 0.8921 (tp) cc_final: 0.8641 (tp) REVERT: C 163 ILE cc_start: 0.9094 (mp) cc_final: 0.8790 (mp) REVERT: C 185 GLU cc_start: 0.8691 (pt0) cc_final: 0.8063 (pt0) REVERT: D 40 MET cc_start: 0.8935 (tpt) cc_final: 0.8526 (tpp) REVERT: D 133 LYS cc_start: 0.9323 (ptpp) cc_final: 0.9108 (ptpp) REVERT: D 253 GLU cc_start: 0.8236 (pm20) cc_final: 0.7913 (pm20) REVERT: D 256 THR cc_start: 0.8077 (p) cc_final: 0.7659 (p) REVERT: D 262 ASP cc_start: 0.6876 (p0) cc_final: 0.6640 (p0) REVERT: D 338 ASN cc_start: 0.9186 (m110) cc_final: 0.8960 (m110) REVERT: D 341 ARG cc_start: 0.9010 (mtp180) cc_final: 0.8601 (mtp-110) REVERT: D 342 LYS cc_start: 0.8997 (ptpp) cc_final: 0.8725 (ptpp) REVERT: D 345 LEU cc_start: 0.9059 (mt) cc_final: 0.8810 (mt) REVERT: D 390 LEU cc_start: 0.8392 (pp) cc_final: 0.8096 (pp) REVERT: D 394 MET cc_start: 0.8649 (mtp) cc_final: 0.8100 (mtp) REVERT: D 502 ARG cc_start: 0.9125 (mtp180) cc_final: 0.8753 (mtm110) REVERT: D 577 TRP cc_start: 0.8587 (t60) cc_final: 0.8230 (t60) REVERT: D 581 ASN cc_start: 0.8605 (t0) cc_final: 0.8361 (t0) REVERT: D 609 VAL cc_start: 0.8572 (t) cc_final: 0.7978 (t) REVERT: D 613 ASP cc_start: 0.8519 (m-30) cc_final: 0.8152 (m-30) REVERT: D 649 LYS cc_start: 0.8752 (pttm) cc_final: 0.8546 (pttt) REVERT: D 664 ARG cc_start: 0.7735 (ttm110) cc_final: 0.7361 (ttm-80) REVERT: D 681 LEU cc_start: 0.9162 (mm) cc_final: 0.8718 (mm) REVERT: D 684 GLU cc_start: 0.7092 (tp30) cc_final: 0.6822 (tp30) REVERT: D 685 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7204 (mm-30) REVERT: D 698 MET cc_start: 0.8350 (ptt) cc_final: 0.8102 (ptt) REVERT: D 824 PHE cc_start: 0.7154 (p90) cc_final: 0.6693 (p90) REVERT: D 835 THR cc_start: 0.8770 (m) cc_final: 0.8435 (p) REVERT: D 847 THR cc_start: 0.8353 (t) cc_final: 0.8145 (t) REVERT: E 40 MET cc_start: 0.8875 (tpp) cc_final: 0.8464 (tpp) REVERT: E 98 ARG cc_start: 0.8663 (mmp-170) cc_final: 0.8324 (mmp-170) REVERT: E 124 GLU cc_start: 0.8515 (mp0) cc_final: 0.8240 (mp0) REVERT: E 180 ARG cc_start: 0.7695 (ttt180) cc_final: 0.7438 (ttm170) REVERT: E 228 GLN cc_start: 0.7656 (pp30) cc_final: 0.7183 (pp30) REVERT: E 301 GLU cc_start: 0.7059 (mm-30) cc_final: 0.6515 (mm-30) REVERT: E 348 MET cc_start: 0.8368 (tpt) cc_final: 0.8070 (tpt) REVERT: E 352 GLN cc_start: 0.7537 (mp10) cc_final: 0.7033 (mp10) REVERT: E 365 MET cc_start: 0.5317 (pmm) cc_final: 0.5114 (pmm) REVERT: E 371 MET cc_start: 0.8050 (ptp) cc_final: 0.7796 (ptp) REVERT: E 517 ARG cc_start: 0.9295 (ttm110) cc_final: 0.8841 (mtm-85) REVERT: E 530 ILE cc_start: 0.8585 (mt) cc_final: 0.8347 (mt) REVERT: E 544 LEU cc_start: 0.9180 (tt) cc_final: 0.8208 (mp) REVERT: E 570 ASP cc_start: 0.8798 (p0) cc_final: 0.8457 (p0) REVERT: E 577 TRP cc_start: 0.8955 (t60) cc_final: 0.8688 (t60) REVERT: E 583 SER cc_start: 0.8162 (t) cc_final: 0.7628 (p) REVERT: E 609 VAL cc_start: 0.8586 (t) cc_final: 0.8279 (t) REVERT: E 679 LEU cc_start: 0.8578 (tp) cc_final: 0.8367 (tp) REVERT: E 681 LEU cc_start: 0.9240 (mm) cc_final: 0.8118 (mm) REVERT: E 699 LEU cc_start: 0.9326 (mm) cc_final: 0.9115 (mm) REVERT: E 748 ILE cc_start: 0.8877 (pt) cc_final: 0.8353 (pt) REVERT: F 41 GLN cc_start: 0.9206 (tp-100) cc_final: 0.8973 (tp-100) REVERT: F 92 HIS cc_start: 0.8162 (m90) cc_final: 0.7946 (m90) REVERT: F 132 LYS cc_start: 0.9207 (mtpp) cc_final: 0.8930 (ttpp) REVERT: F 150 THR cc_start: 0.8915 (p) cc_final: 0.8612 (p) REVERT: F 157 GLU cc_start: 0.6383 (tp30) cc_final: 0.6043 (tp30) REVERT: F 280 ASP cc_start: 0.8309 (m-30) cc_final: 0.8095 (m-30) REVERT: F 341 ARG cc_start: 0.9087 (mtp-110) cc_final: 0.8808 (mtp-110) REVERT: F 371 MET cc_start: 0.8592 (ptp) cc_final: 0.8252 (ptp) REVERT: F 378 HIS cc_start: 0.7592 (m90) cc_final: 0.7275 (m90) REVERT: F 390 LEU cc_start: 0.8293 (pp) cc_final: 0.8030 (pp) REVERT: F 394 MET cc_start: 0.8896 (mmm) cc_final: 0.8653 (mmt) REVERT: F 398 LEU cc_start: 0.8900 (tp) cc_final: 0.8463 (tp) REVERT: F 409 MET cc_start: 0.7735 (mmt) cc_final: 0.7176 (tpt) REVERT: F 413 ARG cc_start: 0.8205 (tpm170) cc_final: 0.7636 (mmp-170) REVERT: F 481 GLU cc_start: 0.7812 (tp30) cc_final: 0.7326 (tm-30) REVERT: F 483 ILE cc_start: 0.9265 (pt) cc_final: 0.8033 (pt) REVERT: F 517 ARG cc_start: 0.9222 (mtp85) cc_final: 0.8626 (mtm-85) REVERT: F 519 MET cc_start: 0.9186 (tpp) cc_final: 0.8593 (tpp) REVERT: F 544 LEU cc_start: 0.8812 (tt) cc_final: 0.7977 (mp) REVERT: F 582 ARG cc_start: 0.8723 (mmp-170) cc_final: 0.8194 (mmp-170) REVERT: F 681 LEU cc_start: 0.9003 (mm) cc_final: 0.8238 (mm) REVERT: F 684 GLU cc_start: 0.6907 (tp30) cc_final: 0.6631 (tp30) REVERT: F 685 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7447 (mt-10) REVERT: F 752 GLN cc_start: 0.8271 (pt0) cc_final: 0.7198 (pt0) REVERT: F 849 THR cc_start: 0.8935 (m) cc_final: 0.8629 (p) REVERT: F 887 THR cc_start: 0.8482 (m) cc_final: 0.8011 (m) REVERT: F 892 MET cc_start: 0.6538 (mpp) cc_final: 0.5104 (ppp) REVERT: G 40 MET cc_start: 0.9069 (tpp) cc_final: 0.8684 (tpp) REVERT: G 41 GLN cc_start: 0.9057 (tm-30) cc_final: 0.8708 (tm-30) REVERT: G 131 ILE cc_start: 0.8621 (mm) cc_final: 0.8383 (mm) REVERT: G 133 LYS cc_start: 0.9198 (mtmm) cc_final: 0.8883 (mttt) REVERT: G 232 LEU cc_start: 0.7974 (tt) cc_final: 0.7701 (tt) REVERT: G 262 ASP cc_start: 0.6736 (p0) cc_final: 0.5921 (p0) REVERT: G 292 ASN cc_start: 0.8279 (m110) cc_final: 0.7959 (m-40) REVERT: G 341 ARG cc_start: 0.9182 (mtp180) cc_final: 0.8704 (mtp85) REVERT: G 345 LEU cc_start: 0.8819 (mt) cc_final: 0.8297 (mt) REVERT: G 348 MET cc_start: 0.7752 (mtm) cc_final: 0.7491 (mtm) REVERT: G 394 MET cc_start: 0.8975 (mtp) cc_final: 0.8567 (mtp) REVERT: G 406 LEU cc_start: 0.9024 (mm) cc_final: 0.8773 (mm) REVERT: G 473 ARG cc_start: 0.8323 (ptm160) cc_final: 0.8053 (ptm160) REVERT: G 517 ARG cc_start: 0.9215 (mtp85) cc_final: 0.8760 (mtm-85) REVERT: G 526 ARG cc_start: 0.8260 (ttp80) cc_final: 0.7897 (ttp80) REVERT: G 530 ILE cc_start: 0.8746 (mm) cc_final: 0.8521 (mt) REVERT: G 536 GLU cc_start: 0.8122 (tp30) cc_final: 0.7736 (tp30) REVERT: G 537 ASP cc_start: 0.8427 (m-30) cc_final: 0.8064 (m-30) REVERT: G 681 LEU cc_start: 0.9327 (mm) cc_final: 0.8887 (mm) REVERT: G 765 ILE cc_start: 0.8908 (mm) cc_final: 0.8081 (mm) REVERT: G 887 THR cc_start: 0.8416 (m) cc_final: 0.7769 (t) REVERT: H 133 LYS cc_start: 0.8943 (mmtt) cc_final: 0.8436 (mmtm) REVERT: H 178 GLU cc_start: 0.8876 (pp20) cc_final: 0.8608 (tm-30) REVERT: H 182 MET cc_start: 0.9017 (ppp) cc_final: 0.8603 (ppp) REVERT: H 231 GLU cc_start: 0.8471 (pm20) cc_final: 0.8146 (pm20) REVERT: H 289 LEU cc_start: 0.8756 (tp) cc_final: 0.8418 (tp) REVERT: H 297 LEU cc_start: 0.9399 (tp) cc_final: 0.8988 (tp) REVERT: H 341 ARG cc_start: 0.8268 (ptp90) cc_final: 0.8006 (ptp90) REVERT: H 345 LEU cc_start: 0.8026 (tp) cc_final: 0.7566 (tp) REVERT: H 381 PHE cc_start: 0.8055 (m-80) cc_final: 0.7446 (m-80) REVERT: H 402 LEU cc_start: 0.8966 (tt) cc_final: 0.8745 (tt) REVERT: H 494 TYR cc_start: 0.7664 (p90) cc_final: 0.7020 (p90) REVERT: H 498 ASN cc_start: 0.7763 (m110) cc_final: 0.7283 (m110) REVERT: H 515 TYR cc_start: 0.7375 (t80) cc_final: 0.7127 (t80) REVERT: H 527 PHE cc_start: 0.8536 (m-80) cc_final: 0.8060 (m-80) REVERT: H 590 ASN cc_start: 0.8716 (t0) cc_final: 0.7052 (t0) REVERT: H 610 MET cc_start: 0.8520 (mtp) cc_final: 0.8247 (mtp) REVERT: H 611 LYS cc_start: 0.8812 (tmtt) cc_final: 0.7829 (tmtt) REVERT: H 684 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7562 (mm-30) REVERT: H 709 MET cc_start: 0.8010 (tpt) cc_final: 0.7761 (tpt) REVERT: H 765 ILE cc_start: 0.8877 (tp) cc_final: 0.8650 (tp) REVERT: H 784 LYS cc_start: 0.8645 (ttmm) cc_final: 0.8423 (ttmm) REVERT: H 793 ASP cc_start: 0.8608 (p0) cc_final: 0.8378 (p0) REVERT: H 840 VAL cc_start: 0.8449 (t) cc_final: 0.8056 (p) REVERT: I 44 ARG cc_start: 0.7905 (ttt180) cc_final: 0.7502 (ttm170) REVERT: I 133 LYS cc_start: 0.9165 (mmmt) cc_final: 0.8720 (tppt) REVERT: I 175 LEU cc_start: 0.8412 (tp) cc_final: 0.7985 (tp) REVERT: I 184 GLN cc_start: 0.8959 (tp-100) cc_final: 0.8726 (tp-100) REVERT: I 218 ASN cc_start: 0.8755 (m-40) cc_final: 0.8371 (p0) REVERT: I 231 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8210 (tp30) REVERT: I 236 ILE cc_start: 0.9222 (mt) cc_final: 0.8781 (tp) REVERT: I 240 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8241 (mt-10) REVERT: I 255 LEU cc_start: 0.8214 (tp) cc_final: 0.7669 (pt) REVERT: I 271 LEU cc_start: 0.8327 (tp) cc_final: 0.8075 (tp) REVERT: I 343 ILE cc_start: 0.9167 (mt) cc_final: 0.8883 (mt) REVERT: I 344 TYR cc_start: 0.8593 (m-80) cc_final: 0.8327 (m-80) REVERT: I 404 ASP cc_start: 0.8928 (m-30) cc_final: 0.8517 (m-30) REVERT: I 406 LEU cc_start: 0.9078 (mm) cc_final: 0.8864 (mm) REVERT: I 467 HIS cc_start: 0.7534 (p-80) cc_final: 0.7221 (p-80) REVERT: I 494 TYR cc_start: 0.7312 (p90) cc_final: 0.6608 (p90) REVERT: I 503 MET cc_start: 0.7714 (mmt) cc_final: 0.7049 (mmp) REVERT: I 524 MET cc_start: 0.8375 (mmm) cc_final: 0.7920 (mmm) REVERT: I 533 ILE cc_start: 0.9191 (mt) cc_final: 0.8483 (tp) REVERT: I 577 TRP cc_start: 0.8190 (t-100) cc_final: 0.7634 (t-100) REVERT: I 592 MET cc_start: 0.8427 (mtt) cc_final: 0.7971 (mtt) REVERT: I 611 LYS cc_start: 0.9178 (tttm) cc_final: 0.8455 (tptm) REVERT: I 874 PHE cc_start: 0.7504 (m-10) cc_final: 0.7269 (m-10) REVERT: I 892 MET cc_start: 0.5806 (pmm) cc_final: 0.5090 (pmm) REVERT: J 18 LEU cc_start: 0.9289 (tt) cc_final: 0.8956 (tt) REVERT: J 36 LEU cc_start: 0.9029 (mt) cc_final: 0.8753 (mt) REVERT: J 42 LYS cc_start: 0.9129 (tmtt) cc_final: 0.8827 (tptp) REVERT: J 44 ARG cc_start: 0.7855 (ttt180) cc_final: 0.7255 (ttm170) REVERT: J 70 ASP cc_start: 0.8211 (t0) cc_final: 0.7887 (t0) REVERT: J 99 ASP cc_start: 0.7992 (p0) cc_final: 0.7757 (p0) REVERT: J 117 VAL cc_start: 0.9052 (t) cc_final: 0.8828 (m) REVERT: J 124 GLU cc_start: 0.8640 (pm20) cc_final: 0.8043 (pm20) REVERT: J 135 ARG cc_start: 0.8653 (mmt90) cc_final: 0.7401 (mmt90) REVERT: J 180 ARG cc_start: 0.8698 (mtp85) cc_final: 0.8171 (ttm110) REVERT: J 218 ASN cc_start: 0.8678 (m-40) cc_final: 0.8453 (m-40) REVERT: J 238 TRP cc_start: 0.9162 (t60) cc_final: 0.8199 (t60) REVERT: J 267 LEU cc_start: 0.8860 (mt) cc_final: 0.8635 (mt) REVERT: J 271 LEU cc_start: 0.8202 (tp) cc_final: 0.7503 (tp) REVERT: J 295 THR cc_start: 0.8692 (t) cc_final: 0.8490 (t) REVERT: J 339 ASP cc_start: 0.8416 (m-30) cc_final: 0.8151 (m-30) REVERT: J 365 MET cc_start: 0.8432 (pmm) cc_final: 0.8182 (pmm) REVERT: J 370 ARG cc_start: 0.7951 (tmt170) cc_final: 0.7638 (ttp-170) REVERT: J 372 VAL cc_start: 0.8794 (t) cc_final: 0.8274 (p) REVERT: J 381 PHE cc_start: 0.7641 (m-80) cc_final: 0.7275 (m-80) REVERT: J 386 ARG cc_start: 0.8118 (mpt180) cc_final: 0.7451 (mtm-85) REVERT: J 407 LEU cc_start: 0.9426 (mt) cc_final: 0.9061 (mt) REVERT: J 501 LEU cc_start: 0.9046 (mm) cc_final: 0.8133 (mm) REVERT: J 503 MET cc_start: 0.7435 (tmm) cc_final: 0.7130 (tmm) REVERT: J 533 ILE cc_start: 0.9203 (mt) cc_final: 0.8633 (tp) REVERT: J 565 ASP cc_start: 0.7777 (t0) cc_final: 0.7425 (t0) REVERT: J 570 ASP cc_start: 0.8112 (p0) cc_final: 0.7890 (p0) REVERT: J 592 MET cc_start: 0.7569 (mmt) cc_final: 0.7317 (mmt) REVERT: J 611 LYS cc_start: 0.9104 (tttm) cc_final: 0.8464 (tptm) REVERT: J 613 ASP cc_start: 0.8236 (m-30) cc_final: 0.7964 (m-30) REVERT: J 643 ASP cc_start: 0.8028 (t0) cc_final: 0.7055 (t0) REVERT: J 684 GLU cc_start: 0.8302 (mm-30) cc_final: 0.7851 (mm-30) REVERT: J 765 ILE cc_start: 0.9401 (pt) cc_final: 0.9168 (pt) REVERT: J 766 MET cc_start: 0.8585 (tpp) cc_final: 0.8183 (tpp) REVERT: J 840 VAL cc_start: 0.8921 (t) cc_final: 0.8598 (p) REVERT: J 892 MET cc_start: 0.7305 (tmm) cc_final: 0.6846 (tmm) REVERT: K 18 LEU cc_start: 0.9310 (tt) cc_final: 0.8660 (tt) REVERT: K 70 ASP cc_start: 0.7872 (t0) cc_final: 0.7549 (t0) REVERT: K 109 GLU cc_start: 0.8667 (pp20) cc_final: 0.8218 (pp20) REVERT: K 133 LYS cc_start: 0.9009 (mmmt) cc_final: 0.8407 (mmtm) REVERT: K 183 ILE cc_start: 0.9185 (pt) cc_final: 0.8847 (pt) REVERT: K 218 ASN cc_start: 0.8568 (t0) cc_final: 0.8314 (t0) REVERT: K 291 MET cc_start: 0.8276 (ttm) cc_final: 0.8075 (ttm) REVERT: K 303 ILE cc_start: 0.8703 (pt) cc_final: 0.8430 (pt) REVERT: K 342 LYS cc_start: 0.8860 (ttmm) cc_final: 0.8424 (ttmm) REVERT: K 343 ILE cc_start: 0.9093 (mt) cc_final: 0.8815 (mt) REVERT: K 345 LEU cc_start: 0.8219 (mt) cc_final: 0.7831 (mt) REVERT: K 376 VAL cc_start: 0.9480 (t) cc_final: 0.9243 (p) REVERT: K 380 LEU cc_start: 0.9067 (tp) cc_final: 0.8715 (tp) REVERT: K 409 MET cc_start: 0.8383 (ttm) cc_final: 0.8168 (ttp) REVERT: K 434 TYR cc_start: 0.6077 (t80) cc_final: 0.5872 (t80) REVERT: K 477 ILE cc_start: 0.8915 (pt) cc_final: 0.8659 (mm) REVERT: K 494 TYR cc_start: 0.7645 (p90) cc_final: 0.7116 (p90) REVERT: K 498 ASN cc_start: 0.7967 (m110) cc_final: 0.7752 (m110) REVERT: K 501 LEU cc_start: 0.9058 (mm) cc_final: 0.8003 (mm) REVERT: K 527 PHE cc_start: 0.8973 (m-80) cc_final: 0.8571 (m-80) REVERT: K 592 MET cc_start: 0.7289 (mmt) cc_final: 0.7000 (mmt) REVERT: K 608 SER cc_start: 0.8736 (m) cc_final: 0.8349 (p) REVERT: K 610 MET cc_start: 0.8564 (mtm) cc_final: 0.8263 (mtm) REVERT: K 613 ASP cc_start: 0.8442 (m-30) cc_final: 0.8215 (m-30) REVERT: K 643 ASP cc_start: 0.8170 (t0) cc_final: 0.7929 (t0) REVERT: K 684 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7367 (mm-30) REVERT: K 720 ARG cc_start: 0.9264 (tpt-90) cc_final: 0.8960 (mmm160) REVERT: K 721 PHE cc_start: 0.8864 (t80) cc_final: 0.8425 (t80) REVERT: K 766 MET cc_start: 0.8189 (tpt) cc_final: 0.7798 (tpp) REVERT: K 830 VAL cc_start: 0.8609 (t) cc_final: 0.8240 (p) REVERT: K 884 MET cc_start: 0.8217 (mmm) cc_final: 0.7963 (mmm) REVERT: L 5 MET cc_start: 0.6900 (mmp) cc_final: 0.6546 (mmp) REVERT: L 22 GLN cc_start: 0.8936 (tm-30) cc_final: 0.8492 (tm-30) REVERT: L 31 ASP cc_start: 0.8116 (t0) cc_final: 0.7829 (t0) REVERT: L 189 ASP cc_start: 0.8898 (m-30) cc_final: 0.8650 (m-30) REVERT: L 243 MET cc_start: 0.7135 (mmt) cc_final: 0.6524 (mmt) REVERT: L 322 PHE cc_start: 0.8359 (t80) cc_final: 0.8144 (t80) REVERT: L 323 LEU cc_start: 0.9192 (mm) cc_final: 0.8848 (mm) REVERT: M 132 TRP cc_start: 0.7554 (m100) cc_final: 0.7285 (m100) REVERT: M 135 LEU cc_start: 0.8768 (mp) cc_final: 0.8558 (mp) REVERT: M 144 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7904 (mm-30) REVERT: M 156 ASP cc_start: 0.7991 (t0) cc_final: 0.7636 (t0) REVERT: M 246 LYS cc_start: 0.9285 (mmmt) cc_final: 0.9006 (mmmt) REVERT: M 249 LEU cc_start: 0.9277 (pp) cc_final: 0.8785 (pp) REVERT: M 278 ASP cc_start: 0.8100 (t0) cc_final: 0.7803 (t0) REVERT: M 306 LYS cc_start: 0.9018 (tmtt) cc_final: 0.8687 (tptp) REVERT: M 317 ASP cc_start: 0.9126 (t70) cc_final: 0.8837 (t0) REVERT: M 320 THR cc_start: 0.9025 (t) cc_final: 0.8743 (m) REVERT: N 144 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8279 (mm-30) REVERT: N 248 LEU cc_start: 0.9406 (tt) cc_final: 0.9198 (tt) REVERT: N 320 THR cc_start: 0.9541 (m) cc_final: 0.9304 (m) REVERT: O 132 TRP cc_start: 0.6457 (m-10) cc_final: 0.6255 (m-10) REVERT: O 144 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8511 (mm-30) REVERT: O 320 THR cc_start: 0.9060 (m) cc_final: 0.8790 (m) outliers start: 2 outliers final: 2 residues processed: 3034 average time/residue: 0.7043 time to fit residues: 3674.1530 Evaluate side-chains 2736 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2734 time to evaluate : 6.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 832 optimal weight: 0.0670 chunk 877 optimal weight: 0.0980 chunk 800 optimal weight: 7.9990 chunk 853 optimal weight: 7.9990 chunk 876 optimal weight: 1.9990 chunk 513 optimal weight: 10.0000 chunk 371 optimal weight: 8.9990 chunk 670 optimal weight: 5.9990 chunk 261 optimal weight: 0.7980 chunk 771 optimal weight: 4.9990 chunk 807 optimal weight: 2.9990 overall best weight: 1.1922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 78 GLN A 288 ASN A 378 HIS A 535 ASN ** A 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 179 HIS ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 495 HIS D 535 ASN ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN E 179 HIS E 234 ASN E 338 ASN E 469 GLN E 531 ASN E 532 GLN E 730 ASN F 47 GLN F 276 GLN ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 230 GLN ** G 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 616 HIS H 113 GLN H 397 GLN H 535 ASN H 757 GLN ** I 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 HIS ** J 635 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 HIS K 411 ASN K 550 ASN K 616 HIS K 757 GLN L 161 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 28 ASN ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7967 moved from start: 0.4315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 78360 Z= 0.184 Angle : 0.695 15.204 106250 Z= 0.353 Chirality : 0.046 0.272 11910 Planarity : 0.005 0.105 13745 Dihedral : 4.569 23.247 10610 Min Nonbonded Distance : 2.339 Molprobity Statistics. All-atom Clashscore : 10.81 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.71 % Favored : 96.28 % Rotamer: Outliers : 0.01 % Allowed : 0.62 % Favored : 99.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.39 (0.09), residues: 9425 helix: 0.67 (0.08), residues: 4295 sheet: -0.77 (0.17), residues: 910 loop : -1.07 (0.09), residues: 4220 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP M 132 HIS 0.010 0.001 HIS G 179 PHE 0.030 0.002 PHE K 758 TYR 0.025 0.001 TYR D 603 ARG 0.013 0.000 ARG D 386 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3047 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3046 time to evaluate : 6.693 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 42 LYS cc_start: 0.9380 (ttmt) cc_final: 0.9152 (ttpp) REVERT: A 180 ARG cc_start: 0.7688 (ttt180) cc_final: 0.7370 (ttt180) REVERT: A 240 GLU cc_start: 0.7218 (tp30) cc_final: 0.6925 (tp30) REVERT: A 250 TYR cc_start: 0.7978 (m-80) cc_final: 0.7394 (m-10) REVERT: A 338 ASN cc_start: 0.8967 (m110) cc_final: 0.8676 (m110) REVERT: A 342 LYS cc_start: 0.9274 (ptpp) cc_final: 0.9017 (ptpp) REVERT: A 378 HIS cc_start: 0.7477 (m-70) cc_final: 0.7264 (m90) REVERT: A 398 LEU cc_start: 0.8669 (tp) cc_final: 0.8409 (tt) REVERT: A 452 TRP cc_start: 0.9015 (t60) cc_final: 0.8454 (t60) REVERT: A 517 ARG cc_start: 0.9234 (ptp-170) cc_final: 0.8911 (ttm110) REVERT: A 526 ARG cc_start: 0.8531 (ttp80) cc_final: 0.8239 (ttp80) REVERT: A 533 ILE cc_start: 0.9311 (pt) cc_final: 0.8643 (pt) REVERT: A 549 PHE cc_start: 0.8083 (t80) cc_final: 0.7731 (t80) REVERT: A 570 ASP cc_start: 0.8317 (m-30) cc_final: 0.7985 (m-30) REVERT: A 577 TRP cc_start: 0.8544 (t60) cc_final: 0.8290 (t60) REVERT: A 626 ASP cc_start: 0.8803 (p0) cc_final: 0.8023 (p0) REVERT: A 649 LYS cc_start: 0.8778 (mtmt) cc_final: 0.8409 (pttt) REVERT: A 835 THR cc_start: 0.8600 (m) cc_final: 0.8029 (p) REVERT: B 49 ASP cc_start: 0.6644 (m-30) cc_final: 0.6149 (m-30) REVERT: B 70 ASP cc_start: 0.8456 (m-30) cc_final: 0.7740 (t0) REVERT: B 109 GLU cc_start: 0.8713 (pp20) cc_final: 0.8343 (tm-30) REVERT: B 124 GLU cc_start: 0.8325 (pm20) cc_final: 0.7923 (pp20) REVERT: B 187 LEU cc_start: 0.9042 (tt) cc_final: 0.8769 (mp) REVERT: B 278 VAL cc_start: 0.9458 (m) cc_final: 0.9132 (p) REVERT: B 303 ILE cc_start: 0.8588 (tp) cc_final: 0.8388 (tp) REVERT: B 317 ARG cc_start: 0.8155 (ttm-80) cc_final: 0.7875 (ttm-80) REVERT: B 342 LYS cc_start: 0.9013 (mtpt) cc_final: 0.8763 (ttpp) REVERT: B 343 ILE cc_start: 0.8742 (mt) cc_final: 0.8483 (mt) REVERT: B 371 MET cc_start: 0.8806 (mtp) cc_final: 0.8604 (mtp) REVERT: B 404 ASP cc_start: 0.9057 (m-30) cc_final: 0.8831 (m-30) REVERT: B 407 LEU cc_start: 0.9500 (mm) cc_final: 0.9210 (mm) REVERT: B 423 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8371 (mp0) REVERT: B 503 MET cc_start: 0.8249 (mtm) cc_final: 0.7753 (mtm) REVERT: B 524 MET cc_start: 0.8628 (mmp) cc_final: 0.8331 (mmm) REVERT: B 532 GLN cc_start: 0.8326 (tm-30) cc_final: 0.7982 (tm-30) REVERT: B 592 MET cc_start: 0.7541 (mtp) cc_final: 0.7169 (mtp) REVERT: B 600 GLU cc_start: 0.8538 (mt-10) cc_final: 0.8233 (mt-10) REVERT: B 609 VAL cc_start: 0.8755 (t) cc_final: 0.8265 (t) REVERT: B 610 MET cc_start: 0.8366 (mtm) cc_final: 0.8059 (mtm) REVERT: B 611 LYS cc_start: 0.8968 (tttm) cc_final: 0.8141 (tptm) REVERT: B 617 LEU cc_start: 0.8701 (mm) cc_final: 0.8476 (mm) REVERT: B 666 MET cc_start: 0.6794 (mmp) cc_final: 0.6547 (mmp) REVERT: B 684 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7744 (mm-30) REVERT: B 766 MET cc_start: 0.8640 (tpp) cc_final: 0.8283 (tpp) REVERT: C 22 GLN cc_start: 0.8814 (tm-30) cc_final: 0.8381 (tm-30) REVERT: C 135 LEU cc_start: 0.8197 (mt) cc_final: 0.7695 (mt) REVERT: C 144 GLU cc_start: 0.9223 (tt0) cc_final: 0.8689 (mm-30) REVERT: C 162 ILE cc_start: 0.8885 (tp) cc_final: 0.8595 (tp) REVERT: C 163 ILE cc_start: 0.9056 (mp) cc_final: 0.8749 (mp) REVERT: C 185 GLU cc_start: 0.8598 (pt0) cc_final: 0.7924 (pt0) REVERT: C 243 MET cc_start: 0.7746 (mmp) cc_final: 0.6988 (mmp) REVERT: D 40 MET cc_start: 0.8947 (tpt) cc_final: 0.8518 (tpp) REVERT: D 101 VAL cc_start: 0.8760 (t) cc_final: 0.8441 (p) REVERT: D 253 GLU cc_start: 0.8201 (pm20) cc_final: 0.7922 (pm20) REVERT: D 256 THR cc_start: 0.7950 (p) cc_final: 0.7490 (p) REVERT: D 341 ARG cc_start: 0.8998 (mtp180) cc_final: 0.8537 (mtp180) REVERT: D 342 LYS cc_start: 0.9009 (ptpp) cc_final: 0.8731 (ptpp) REVERT: D 345 LEU cc_start: 0.9030 (mt) cc_final: 0.8810 (mt) REVERT: D 371 MET cc_start: 0.8505 (ptm) cc_final: 0.8034 (ppp) REVERT: D 390 LEU cc_start: 0.8389 (pp) cc_final: 0.8091 (pp) REVERT: D 394 MET cc_start: 0.8649 (mtp) cc_final: 0.8139 (mtp) REVERT: D 502 ARG cc_start: 0.9118 (mtp180) cc_final: 0.8740 (mtm110) REVERT: D 577 TRP cc_start: 0.8574 (t60) cc_final: 0.8215 (t60) REVERT: D 649 LYS cc_start: 0.8696 (pttm) cc_final: 0.8475 (pttt) REVERT: D 684 GLU cc_start: 0.7021 (tp30) cc_final: 0.6807 (tp30) REVERT: D 685 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7169 (mm-30) REVERT: D 824 PHE cc_start: 0.7004 (p90) cc_final: 0.6572 (p90) REVERT: D 832 PHE cc_start: 0.8470 (t80) cc_final: 0.8209 (t80) REVERT: D 835 THR cc_start: 0.8742 (m) cc_final: 0.8352 (p) REVERT: D 886 ILE cc_start: 0.8915 (pt) cc_final: 0.8704 (pt) REVERT: E 40 MET cc_start: 0.8818 (tpp) cc_final: 0.8439 (tpp) REVERT: E 98 ARG cc_start: 0.8631 (mmp-170) cc_final: 0.8326 (mmp-170) REVERT: E 109 GLU cc_start: 0.7474 (tm-30) cc_final: 0.7237 (tm-30) REVERT: E 124 GLU cc_start: 0.8460 (mp0) cc_final: 0.8178 (mp0) REVERT: E 180 ARG cc_start: 0.7683 (ttt180) cc_final: 0.7434 (ttm170) REVERT: E 301 GLU cc_start: 0.7047 (mm-30) cc_final: 0.6459 (mm-30) REVERT: E 341 ARG cc_start: 0.9241 (mtp180) cc_final: 0.8655 (mtp-110) REVERT: E 342 LYS cc_start: 0.9319 (ptpp) cc_final: 0.8752 (pttm) REVERT: E 348 MET cc_start: 0.8309 (tpt) cc_final: 0.8022 (tpt) REVERT: E 352 GLN cc_start: 0.7459 (mp10) cc_final: 0.6939 (mp10) REVERT: E 371 MET cc_start: 0.7995 (ptp) cc_final: 0.7744 (ptp) REVERT: E 394 MET cc_start: 0.8515 (mmm) cc_final: 0.8281 (mmm) REVERT: E 425 LEU cc_start: 0.8485 (mt) cc_final: 0.7785 (pp) REVERT: E 517 ARG cc_start: 0.9267 (ttm110) cc_final: 0.8809 (mtm-85) REVERT: E 530 ILE cc_start: 0.8674 (mt) cc_final: 0.8429 (mt) REVERT: E 533 ILE cc_start: 0.9278 (pt) cc_final: 0.8948 (pt) REVERT: E 537 ASP cc_start: 0.8089 (m-30) cc_final: 0.7738 (m-30) REVERT: E 544 LEU cc_start: 0.9126 (tt) cc_final: 0.8248 (mp) REVERT: E 570 ASP cc_start: 0.8812 (p0) cc_final: 0.8505 (p0) REVERT: E 577 TRP cc_start: 0.8961 (t60) cc_final: 0.8673 (t60) REVERT: E 609 VAL cc_start: 0.8466 (t) cc_final: 0.8217 (t) REVERT: E 667 MET cc_start: 0.7292 (mmp) cc_final: 0.6945 (mmm) REVERT: E 699 LEU cc_start: 0.9319 (mm) cc_final: 0.9095 (mm) REVERT: E 748 ILE cc_start: 0.8838 (pt) cc_final: 0.8276 (pt) REVERT: E 771 TRP cc_start: 0.7756 (m100) cc_final: 0.7277 (m-10) REVERT: E 881 MET cc_start: 0.7739 (tpt) cc_final: 0.7512 (mmm) REVERT: E 884 MET cc_start: 0.6586 (mpp) cc_final: 0.6291 (mpp) REVERT: E 892 MET cc_start: 0.7708 (mmm) cc_final: 0.7268 (mmm) REVERT: F 47 GLN cc_start: 0.9029 (mp10) cc_final: 0.8627 (mm-40) REVERT: F 132 LYS cc_start: 0.9137 (mtpp) cc_final: 0.8911 (ttpp) REVERT: F 150 THR cc_start: 0.8871 (p) cc_final: 0.8595 (p) REVERT: F 157 GLU cc_start: 0.6225 (tp30) cc_final: 0.5884 (tp30) REVERT: F 280 ASP cc_start: 0.8275 (m-30) cc_final: 0.7985 (m-30) REVERT: F 341 ARG cc_start: 0.9041 (mtp-110) cc_final: 0.8772 (mtp-110) REVERT: F 342 LYS cc_start: 0.9426 (ptmt) cc_final: 0.9091 (pttt) REVERT: F 371 MET cc_start: 0.8443 (ptp) cc_final: 0.8119 (ptp) REVERT: F 378 HIS cc_start: 0.7490 (m90) cc_final: 0.7272 (m90) REVERT: F 398 LEU cc_start: 0.8864 (tp) cc_final: 0.8390 (tp) REVERT: F 409 MET cc_start: 0.7561 (mmt) cc_final: 0.7103 (tpt) REVERT: F 413 ARG cc_start: 0.8358 (tpm170) cc_final: 0.7674 (mmp-170) REVERT: F 442 ASP cc_start: 0.8475 (t0) cc_final: 0.8211 (t0) REVERT: F 481 GLU cc_start: 0.7753 (tp30) cc_final: 0.7344 (tm-30) REVERT: F 483 ILE cc_start: 0.9199 (pt) cc_final: 0.7918 (pt) REVERT: F 517 ARG cc_start: 0.9198 (mtp85) cc_final: 0.8611 (mtm-85) REVERT: F 519 MET cc_start: 0.9163 (tpp) cc_final: 0.8608 (tpp) REVERT: F 544 LEU cc_start: 0.8894 (tt) cc_final: 0.8084 (mp) REVERT: F 582 ARG cc_start: 0.8671 (mmp-170) cc_final: 0.8221 (mmp-170) REVERT: F 681 LEU cc_start: 0.8962 (mm) cc_final: 0.8185 (mm) REVERT: F 684 GLU cc_start: 0.6811 (tp30) cc_final: 0.6563 (tp30) REVERT: F 685 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7401 (mt-10) REVERT: F 698 MET cc_start: 0.8112 (mtm) cc_final: 0.7677 (mtm) REVERT: F 699 LEU cc_start: 0.9266 (mm) cc_final: 0.9047 (mm) REVERT: F 752 GLN cc_start: 0.8211 (pt0) cc_final: 0.7099 (pt0) REVERT: F 887 THR cc_start: 0.8346 (m) cc_final: 0.7889 (m) REVERT: F 892 MET cc_start: 0.5947 (mpp) cc_final: 0.5332 (ppp) REVERT: G 40 MET cc_start: 0.9060 (tpp) cc_final: 0.8667 (tpp) REVERT: G 41 GLN cc_start: 0.9046 (tm-30) cc_final: 0.8690 (tm-30) REVERT: G 109 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7408 (tm-30) REVERT: G 232 LEU cc_start: 0.7898 (tt) cc_final: 0.7635 (tt) REVERT: G 262 ASP cc_start: 0.6359 (p0) cc_final: 0.5662 (p0) REVERT: G 279 TRP cc_start: 0.7669 (m100) cc_final: 0.7367 (m100) REVERT: G 292 ASN cc_start: 0.8227 (m110) cc_final: 0.7893 (m-40) REVERT: G 341 ARG cc_start: 0.9164 (mtp180) cc_final: 0.8718 (mtp85) REVERT: G 345 LEU cc_start: 0.8791 (mt) cc_final: 0.8246 (mt) REVERT: G 348 MET cc_start: 0.7687 (mtm) cc_final: 0.7424 (mtm) REVERT: G 371 MET cc_start: 0.7846 (ppp) cc_final: 0.7457 (ttm) REVERT: G 394 MET cc_start: 0.8896 (mtp) cc_final: 0.8511 (mtp) REVERT: G 406 LEU cc_start: 0.9022 (mm) cc_final: 0.8729 (mm) REVERT: G 517 ARG cc_start: 0.9187 (mtp85) cc_final: 0.8777 (mtm-85) REVERT: G 536 GLU cc_start: 0.8038 (tp30) cc_final: 0.7719 (tp30) REVERT: G 537 ASP cc_start: 0.8361 (m-30) cc_final: 0.8015 (m-30) REVERT: G 601 SER cc_start: 0.8540 (p) cc_final: 0.8301 (p) REVERT: G 681 LEU cc_start: 0.9161 (mm) cc_final: 0.8759 (mm) REVERT: G 722 ARG cc_start: 0.8872 (mtm180) cc_final: 0.8437 (mtm-85) REVERT: G 765 ILE cc_start: 0.8596 (mm) cc_final: 0.8269 (mm) REVERT: G 857 ILE cc_start: 0.8899 (tp) cc_final: 0.8678 (tp) REVERT: G 887 THR cc_start: 0.8300 (m) cc_final: 0.7518 (t) REVERT: H 178 GLU cc_start: 0.8919 (pp20) cc_final: 0.8660 (tm-30) REVERT: H 182 MET cc_start: 0.9003 (ppp) cc_final: 0.8613 (ppp) REVERT: H 184 GLN cc_start: 0.8924 (tp-100) cc_final: 0.8632 (tp-100) REVERT: H 289 LEU cc_start: 0.8692 (tp) cc_final: 0.8335 (tp) REVERT: H 295 THR cc_start: 0.8671 (t) cc_final: 0.8148 (t) REVERT: H 297 LEU cc_start: 0.9370 (tp) cc_final: 0.9150 (tp) REVERT: H 341 ARG cc_start: 0.8216 (ptp90) cc_final: 0.7907 (ptp90) REVERT: H 344 TYR cc_start: 0.7955 (m-80) cc_final: 0.7582 (m-80) REVERT: H 345 LEU cc_start: 0.8026 (tp) cc_final: 0.7565 (tp) REVERT: H 381 PHE cc_start: 0.8037 (m-80) cc_final: 0.7415 (m-80) REVERT: H 409 MET cc_start: 0.8467 (ttp) cc_final: 0.8099 (ttt) REVERT: H 494 TYR cc_start: 0.7654 (p90) cc_final: 0.6867 (p90) REVERT: H 498 ASN cc_start: 0.7668 (m110) cc_final: 0.7258 (m110) REVERT: H 527 PHE cc_start: 0.8579 (m-80) cc_final: 0.8057 (m-80) REVERT: H 530 ILE cc_start: 0.8231 (mt) cc_final: 0.8029 (mt) REVERT: H 590 ASN cc_start: 0.8526 (t0) cc_final: 0.7670 (m-40) REVERT: H 610 MET cc_start: 0.8506 (mtp) cc_final: 0.8210 (mtp) REVERT: H 684 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7547 (mm-30) REVERT: H 709 MET cc_start: 0.7960 (tpt) cc_final: 0.7746 (tpt) REVERT: H 765 ILE cc_start: 0.8877 (tp) cc_final: 0.8591 (tp) REVERT: H 784 LYS cc_start: 0.8623 (ttmm) cc_final: 0.8410 (ttmm) REVERT: H 793 ASP cc_start: 0.8571 (p0) cc_final: 0.8345 (p0) REVERT: H 840 VAL cc_start: 0.8335 (t) cc_final: 0.7925 (p) REVERT: I 44 ARG cc_start: 0.7948 (ttt180) cc_final: 0.7515 (ttm170) REVERT: I 133 LYS cc_start: 0.9130 (mmmt) cc_final: 0.8047 (mmtm) REVERT: I 175 LEU cc_start: 0.8390 (tp) cc_final: 0.7958 (tp) REVERT: I 184 GLN cc_start: 0.8935 (tp-100) cc_final: 0.8718 (tp-100) REVERT: I 218 ASN cc_start: 0.8752 (m-40) cc_final: 0.8329 (p0) REVERT: I 220 LEU cc_start: 0.9529 (tp) cc_final: 0.9328 (tp) REVERT: I 231 GLU cc_start: 0.8512 (mm-30) cc_final: 0.8181 (tp30) REVERT: I 236 ILE cc_start: 0.9238 (mt) cc_final: 0.8788 (tp) REVERT: I 240 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8216 (mt-10) REVERT: I 255 LEU cc_start: 0.8199 (tp) cc_final: 0.7741 (pt) REVERT: I 271 LEU cc_start: 0.8272 (tp) cc_final: 0.8018 (tp) REVERT: I 278 VAL cc_start: 0.9222 (m) cc_final: 0.8974 (p) REVERT: I 303 ILE cc_start: 0.7899 (pt) cc_final: 0.7672 (pt) REVERT: I 343 ILE cc_start: 0.9075 (mt) cc_final: 0.8828 (mt) REVERT: I 344 TYR cc_start: 0.8550 (m-80) cc_final: 0.8322 (m-80) REVERT: I 365 MET cc_start: 0.8861 (pmm) cc_final: 0.8546 (pmm) REVERT: I 404 ASP cc_start: 0.8845 (m-30) cc_final: 0.8596 (m-30) REVERT: I 406 LEU cc_start: 0.9115 (mm) cc_final: 0.8870 (mm) REVERT: I 467 HIS cc_start: 0.7434 (p-80) cc_final: 0.7176 (p-80) REVERT: I 503 MET cc_start: 0.7644 (mmt) cc_final: 0.7073 (mmp) REVERT: I 524 MET cc_start: 0.8334 (mmm) cc_final: 0.7906 (mmm) REVERT: I 531 ASN cc_start: 0.8453 (m-40) cc_final: 0.8170 (m-40) REVERT: I 533 ILE cc_start: 0.9172 (mt) cc_final: 0.8469 (tp) REVERT: I 577 TRP cc_start: 0.8149 (t-100) cc_final: 0.7644 (t-100) REVERT: I 592 MET cc_start: 0.8354 (mtt) cc_final: 0.7870 (mtt) REVERT: I 611 LYS cc_start: 0.9136 (tttm) cc_final: 0.8462 (tptm) REVERT: I 666 MET cc_start: 0.7011 (mmp) cc_final: 0.6758 (mmp) REVERT: I 684 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7315 (mm-30) REVERT: I 708 ASP cc_start: 0.6133 (t0) cc_final: 0.5848 (t0) REVERT: I 764 ARG cc_start: 0.8710 (ttp80) cc_final: 0.8331 (ttp80) REVERT: I 765 ILE cc_start: 0.9212 (tp) cc_final: 0.8931 (tp) REVERT: I 766 MET cc_start: 0.8612 (tpt) cc_final: 0.8095 (tpt) REVERT: I 850 LYS cc_start: 0.8752 (mmmt) cc_final: 0.8198 (mmmm) REVERT: I 892 MET cc_start: 0.5741 (pmm) cc_final: 0.5094 (pmm) REVERT: J 18 LEU cc_start: 0.9218 (tt) cc_final: 0.8618 (tt) REVERT: J 19 GLU cc_start: 0.7740 (mp0) cc_final: 0.7152 (mp0) REVERT: J 40 MET cc_start: 0.8806 (mmp) cc_final: 0.8389 (mmp) REVERT: J 42 LYS cc_start: 0.9073 (tmtt) cc_final: 0.8696 (tptp) REVERT: J 44 ARG cc_start: 0.7807 (ttt180) cc_final: 0.7252 (ttm170) REVERT: J 70 ASP cc_start: 0.8191 (t0) cc_final: 0.7824 (t0) REVERT: J 117 VAL cc_start: 0.9005 (t) cc_final: 0.8781 (m) REVERT: J 124 GLU cc_start: 0.8528 (pm20) cc_final: 0.8015 (pm20) REVERT: J 135 ARG cc_start: 0.8686 (mmt90) cc_final: 0.7522 (mmt90) REVERT: J 180 ARG cc_start: 0.8707 (mtp85) cc_final: 0.8142 (ttm110) REVERT: J 218 ASN cc_start: 0.8645 (m-40) cc_final: 0.8419 (m110) REVERT: J 238 TRP cc_start: 0.9162 (t60) cc_final: 0.7741 (t60) REVERT: J 271 LEU cc_start: 0.8159 (tp) cc_final: 0.7004 (tp) REVERT: J 290 ILE cc_start: 0.8821 (tt) cc_final: 0.8604 (tp) REVERT: J 339 ASP cc_start: 0.8427 (m-30) cc_final: 0.8202 (m-30) REVERT: J 365 MET cc_start: 0.8398 (pmm) cc_final: 0.8182 (pmm) REVERT: J 370 ARG cc_start: 0.7976 (tmt170) cc_final: 0.7717 (ttp-170) REVERT: J 371 MET cc_start: 0.8566 (mtm) cc_final: 0.8252 (ptp) REVERT: J 372 VAL cc_start: 0.8500 (t) cc_final: 0.8085 (p) REVERT: J 381 PHE cc_start: 0.7604 (m-80) cc_final: 0.7238 (m-80) REVERT: J 402 LEU cc_start: 0.9104 (tp) cc_final: 0.8837 (tp) REVERT: J 407 LEU cc_start: 0.9446 (mt) cc_final: 0.9120 (mt) REVERT: J 501 LEU cc_start: 0.8937 (mm) cc_final: 0.8069 (mm) REVERT: J 503 MET cc_start: 0.7376 (tmm) cc_final: 0.7130 (tmm) REVERT: J 552 LEU cc_start: 0.8623 (tp) cc_final: 0.8419 (tp) REVERT: J 565 ASP cc_start: 0.7839 (t0) cc_final: 0.7480 (t0) REVERT: J 611 LYS cc_start: 0.9046 (tttm) cc_final: 0.8708 (tptm) REVERT: J 643 ASP cc_start: 0.8032 (t0) cc_final: 0.7087 (t0) REVERT: J 684 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7809 (mm-30) REVERT: J 721 PHE cc_start: 0.8649 (t80) cc_final: 0.8413 (t80) REVERT: J 765 ILE cc_start: 0.9402 (pt) cc_final: 0.9163 (pt) REVERT: J 766 MET cc_start: 0.8568 (tpp) cc_final: 0.8165 (tpp) REVERT: J 826 LEU cc_start: 0.8596 (pp) cc_final: 0.8322 (pp) REVERT: J 840 VAL cc_start: 0.8934 (t) cc_final: 0.8614 (p) REVERT: J 892 MET cc_start: 0.7331 (tmm) cc_final: 0.6854 (tmm) REVERT: K 18 LEU cc_start: 0.9379 (tt) cc_final: 0.8846 (tt) REVERT: K 42 LYS cc_start: 0.9245 (tmtt) cc_final: 0.8991 (tptp) REVERT: K 70 ASP cc_start: 0.7883 (t0) cc_final: 0.7571 (t0) REVERT: K 109 GLU cc_start: 0.8588 (pp20) cc_final: 0.8218 (pp20) REVERT: K 183 ILE cc_start: 0.9161 (pt) cc_final: 0.8825 (pt) REVERT: K 291 MET cc_start: 0.8209 (ttm) cc_final: 0.7973 (ttm) REVERT: K 342 LYS cc_start: 0.8850 (ttmm) cc_final: 0.8374 (ttmm) REVERT: K 343 ILE cc_start: 0.9103 (mt) cc_final: 0.8805 (mt) REVERT: K 345 LEU cc_start: 0.8132 (mt) cc_final: 0.7660 (mt) REVERT: K 371 MET cc_start: 0.9223 (mtp) cc_final: 0.8587 (mtp) REVERT: K 380 LEU cc_start: 0.9059 (tp) cc_final: 0.8738 (tp) REVERT: K 409 MET cc_start: 0.8375 (ttm) cc_final: 0.8137 (ttp) REVERT: K 477 ILE cc_start: 0.8886 (pt) cc_final: 0.8619 (mm) REVERT: K 494 TYR cc_start: 0.7545 (p90) cc_final: 0.6971 (p90) REVERT: K 498 ASN cc_start: 0.7957 (m110) cc_final: 0.7755 (m110) REVERT: K 501 LEU cc_start: 0.9028 (mm) cc_final: 0.7999 (mm) REVERT: K 527 PHE cc_start: 0.8941 (m-80) cc_final: 0.8591 (m-80) REVERT: K 592 MET cc_start: 0.7193 (mmt) cc_final: 0.6890 (mmt) REVERT: K 608 SER cc_start: 0.8748 (m) cc_final: 0.8434 (p) REVERT: K 610 MET cc_start: 0.8520 (mtm) cc_final: 0.8259 (mtm) REVERT: K 613 ASP cc_start: 0.8404 (m-30) cc_final: 0.8154 (m-30) REVERT: K 643 ASP cc_start: 0.8201 (t0) cc_final: 0.7945 (t0) REVERT: K 684 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7360 (mm-30) REVERT: K 720 ARG cc_start: 0.9245 (tpt-90) cc_final: 0.8942 (mmm160) REVERT: K 721 PHE cc_start: 0.8841 (t80) cc_final: 0.8386 (t80) REVERT: K 766 MET cc_start: 0.8118 (tpt) cc_final: 0.7859 (tpp) REVERT: K 830 VAL cc_start: 0.8595 (t) cc_final: 0.8205 (p) REVERT: L 5 MET cc_start: 0.6812 (mmp) cc_final: 0.6484 (mmp) REVERT: L 22 GLN cc_start: 0.8910 (tm-30) cc_final: 0.8446 (tm-30) REVERT: L 189 ASP cc_start: 0.8881 (m-30) cc_final: 0.8619 (m-30) REVERT: L 243 MET cc_start: 0.7048 (mmt) cc_final: 0.5962 (mmt) REVERT: L 320 THR cc_start: 0.9103 (p) cc_final: 0.8673 (p) REVERT: L 322 PHE cc_start: 0.8375 (t80) cc_final: 0.8131 (t80) REVERT: L 323 LEU cc_start: 0.9195 (mm) cc_final: 0.8854 (mm) REVERT: M 144 GLU cc_start: 0.8355 (mm-30) cc_final: 0.8035 (mm-30) REVERT: M 156 ASP cc_start: 0.7892 (t0) cc_final: 0.7553 (t0) REVERT: M 240 GLU cc_start: 0.8919 (tp30) cc_final: 0.8641 (tp30) REVERT: M 246 LYS cc_start: 0.9378 (mmmt) cc_final: 0.9157 (tppt) REVERT: M 278 ASP cc_start: 0.8048 (t0) cc_final: 0.7666 (t0) REVERT: M 296 LYS cc_start: 0.9309 (ptpp) cc_final: 0.9030 (ptpp) REVERT: M 317 ASP cc_start: 0.9079 (t70) cc_final: 0.8779 (t0) REVERT: M 320 THR cc_start: 0.8951 (t) cc_final: 0.8692 (m) REVERT: N 5 MET cc_start: 0.5351 (ttm) cc_final: 0.5110 (ttm) REVERT: N 144 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8354 (mm-30) REVERT: N 185 GLU cc_start: 0.8819 (pm20) cc_final: 0.8605 (pm20) REVERT: N 248 LEU cc_start: 0.9408 (tt) cc_final: 0.9203 (tt) REVERT: N 305 LYS cc_start: 0.8989 (tptp) cc_final: 0.8643 (tptt) REVERT: N 320 THR cc_start: 0.9571 (m) cc_final: 0.9177 (m) REVERT: O 7 LEU cc_start: 0.8349 (mt) cc_final: 0.8019 (mt) REVERT: O 132 TRP cc_start: 0.6434 (m-10) cc_final: 0.6179 (m-10) REVERT: O 144 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8521 (mm-30) REVERT: O 240 GLU cc_start: 0.8372 (tm-30) cc_final: 0.7666 (tm-30) REVERT: O 320 THR cc_start: 0.9091 (m) cc_final: 0.8572 (m) outliers start: 1 outliers final: 0 residues processed: 3047 average time/residue: 0.6989 time to fit residues: 3663.6741 Evaluate side-chains 2717 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2717 time to evaluate : 6.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 850 optimal weight: 20.0000 chunk 560 optimal weight: 0.5980 chunk 902 optimal weight: 3.9990 chunk 550 optimal weight: 6.9990 chunk 428 optimal weight: 5.9990 chunk 627 optimal weight: 3.9990 chunk 946 optimal weight: 0.9990 chunk 871 optimal weight: 7.9990 chunk 753 optimal weight: 6.9990 chunk 78 optimal weight: 3.9990 chunk 582 optimal weight: 4.9990 overall best weight: 2.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 78 GLN ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 588 HIS B 616 HIS ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN D 397 GLN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 535 ASN D 581 ASN ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 752 GLN ** E 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 ASN ** E 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 531 ASN E 532 GLN E 535 ASN E 561 HIS ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 389 ASN F 531 ASN ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 730 ASN ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 535 ASN H 581 ASN H 757 GLN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 706 HIS ** I 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 635 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 HIS K 411 ASN K 550 ASN K 616 HIS ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.4459 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 78360 Z= 0.206 Angle : 0.710 15.214 106250 Z= 0.364 Chirality : 0.046 0.239 11910 Planarity : 0.005 0.094 13745 Dihedral : 4.633 24.986 10610 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.01 % Favored : 95.98 % Rotamer: Outliers : 0.05 % Allowed : 0.29 % Favored : 99.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.09), residues: 9425 helix: 0.56 (0.08), residues: 4355 sheet: -0.83 (0.16), residues: 910 loop : -1.12 (0.10), residues: 4160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP M 132 HIS 0.011 0.001 HIS G 179 PHE 0.035 0.002 PHE F 527 TYR 0.042 0.001 TYR J 515 ARG 0.015 0.001 ARG D 582 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18850 Ramachandran restraints generated. 9425 Oldfield, 0 Emsley, 9425 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3018 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3014 time to evaluate : 6.622 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: A 42 LYS cc_start: 0.9387 (ttmt) cc_final: 0.9135 (ttpp) REVERT: A 183 ILE cc_start: 0.8760 (tt) cc_final: 0.8558 (tt) REVERT: A 240 GLU cc_start: 0.7246 (tp30) cc_final: 0.6986 (tp30) REVERT: A 250 TYR cc_start: 0.7984 (m-80) cc_final: 0.7388 (m-10) REVERT: A 288 ASN cc_start: 0.8531 (m110) cc_final: 0.8220 (m110) REVERT: A 301 GLU cc_start: 0.7362 (mm-30) cc_final: 0.7089 (mm-30) REVERT: A 371 MET cc_start: 0.8705 (ptp) cc_final: 0.8336 (ptp) REVERT: A 378 HIS cc_start: 0.7394 (m-70) cc_final: 0.7086 (m90) REVERT: A 398 LEU cc_start: 0.8673 (tp) cc_final: 0.8313 (tt) REVERT: A 452 TRP cc_start: 0.9029 (t60) cc_final: 0.8478 (t60) REVERT: A 517 ARG cc_start: 0.9235 (ptp-170) cc_final: 0.8897 (ttm110) REVERT: A 527 PHE cc_start: 0.8947 (m-10) cc_final: 0.8704 (m-80) REVERT: A 533 ILE cc_start: 0.9343 (pt) cc_final: 0.8646 (pt) REVERT: A 549 PHE cc_start: 0.8117 (t80) cc_final: 0.7782 (t80) REVERT: A 570 ASP cc_start: 0.8268 (m-30) cc_final: 0.7949 (m-30) REVERT: A 626 ASP cc_start: 0.8842 (p0) cc_final: 0.8074 (p0) REVERT: A 649 LYS cc_start: 0.8757 (mtmt) cc_final: 0.8386 (pttt) REVERT: A 835 THR cc_start: 0.8658 (m) cc_final: 0.8125 (p) REVERT: B 42 LYS cc_start: 0.9108 (tptp) cc_final: 0.8884 (tptp) REVERT: B 49 ASP cc_start: 0.6288 (m-30) cc_final: 0.5709 (m-30) REVERT: B 70 ASP cc_start: 0.8458 (m-30) cc_final: 0.7868 (t0) REVERT: B 109 GLU cc_start: 0.8739 (pp20) cc_final: 0.8369 (tm-30) REVERT: B 124 GLU cc_start: 0.8340 (pm20) cc_final: 0.7920 (pp20) REVERT: B 187 LEU cc_start: 0.9092 (tt) cc_final: 0.8816 (mp) REVERT: B 278 VAL cc_start: 0.9480 (m) cc_final: 0.9169 (p) REVERT: B 317 ARG cc_start: 0.8184 (ttm-80) cc_final: 0.7888 (ttm-80) REVERT: B 343 ILE cc_start: 0.8812 (mt) cc_final: 0.8541 (mt) REVERT: B 371 MET cc_start: 0.8822 (mtp) cc_final: 0.8520 (mtp) REVERT: B 380 LEU cc_start: 0.8745 (mm) cc_final: 0.8461 (mm) REVERT: B 404 ASP cc_start: 0.9008 (m-30) cc_final: 0.8782 (m-30) REVERT: B 407 LEU cc_start: 0.9495 (mm) cc_final: 0.9179 (mm) REVERT: B 423 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8394 (mp0) REVERT: B 503 MET cc_start: 0.8256 (mtm) cc_final: 0.7767 (mtm) REVERT: B 524 MET cc_start: 0.8644 (mmp) cc_final: 0.8327 (mmm) REVERT: B 527 PHE cc_start: 0.8895 (m-10) cc_final: 0.8544 (m-10) REVERT: B 532 GLN cc_start: 0.8356 (tm-30) cc_final: 0.8033 (tm-30) REVERT: B 592 MET cc_start: 0.7519 (mtp) cc_final: 0.7157 (mtp) REVERT: B 600 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8299 (mt-10) REVERT: B 609 VAL cc_start: 0.8819 (t) cc_final: 0.8335 (t) REVERT: B 610 MET cc_start: 0.8365 (mtm) cc_final: 0.8064 (mtm) REVERT: B 611 LYS cc_start: 0.9000 (tttm) cc_final: 0.8123 (tptm) REVERT: B 613 ASP cc_start: 0.8588 (m-30) cc_final: 0.8197 (m-30) REVERT: B 616 HIS cc_start: 0.7111 (m90) cc_final: 0.6607 (m-70) REVERT: B 635 HIS cc_start: 0.8535 (m90) cc_final: 0.8076 (m-70) REVERT: B 652 MET cc_start: 0.7475 (mmm) cc_final: 0.7207 (tpp) REVERT: B 666 MET cc_start: 0.6918 (mmp) cc_final: 0.6628 (mmp) REVERT: B 684 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7810 (mm-30) REVERT: B 705 MET cc_start: 0.7179 (tpt) cc_final: 0.6930 (tpt) REVERT: B 709 MET cc_start: 0.8215 (tpt) cc_final: 0.7797 (tpt) REVERT: B 766 MET cc_start: 0.8671 (tpp) cc_final: 0.8280 (tpp) REVERT: B 871 ASN cc_start: 0.8946 (p0) cc_final: 0.8737 (p0) REVERT: C 22 GLN cc_start: 0.8824 (tm-30) cc_final: 0.8422 (tm-30) REVERT: C 135 LEU cc_start: 0.8221 (mt) cc_final: 0.7784 (mt) REVERT: C 144 GLU cc_start: 0.9234 (tt0) cc_final: 0.8632 (mm-30) REVERT: C 162 ILE cc_start: 0.8889 (tp) cc_final: 0.8651 (tp) REVERT: C 185 GLU cc_start: 0.8628 (pt0) cc_final: 0.7963 (pt0) REVERT: C 243 MET cc_start: 0.7748 (mmp) cc_final: 0.6816 (mmp) REVERT: D 40 MET cc_start: 0.8946 (tpt) cc_final: 0.8532 (tpp) REVERT: D 109 GLU cc_start: 0.7980 (tt0) cc_final: 0.7561 (tm-30) REVERT: D 253 GLU cc_start: 0.8232 (pm20) cc_final: 0.7969 (pm20) REVERT: D 256 THR cc_start: 0.8085 (p) cc_final: 0.7640 (p) REVERT: D 262 ASP cc_start: 0.6346 (p0) cc_final: 0.4747 (p0) REVERT: D 341 ARG cc_start: 0.9030 (mtp180) cc_final: 0.8544 (mtp180) REVERT: D 342 LYS cc_start: 0.9010 (ptpp) cc_final: 0.8725 (ptpp) REVERT: D 345 LEU cc_start: 0.9043 (mt) cc_final: 0.8842 (mt) REVERT: D 371 MET cc_start: 0.8469 (ptm) cc_final: 0.8027 (ppp) REVERT: D 390 LEU cc_start: 0.8364 (pp) cc_final: 0.8050 (pp) REVERT: D 394 MET cc_start: 0.8658 (mtp) cc_final: 0.8120 (mtp) REVERT: D 502 ARG cc_start: 0.9098 (mtp180) cc_final: 0.8735 (mtm110) REVERT: D 577 TRP cc_start: 0.8600 (t60) cc_final: 0.8247 (t60) REVERT: D 581 ASN cc_start: 0.8622 (t0) cc_final: 0.8264 (t0) REVERT: D 685 GLU cc_start: 0.7756 (mm-30) cc_final: 0.7189 (mm-30) REVERT: D 832 PHE cc_start: 0.8468 (t80) cc_final: 0.8252 (t80) REVERT: D 835 THR cc_start: 0.8777 (m) cc_final: 0.8394 (p) REVERT: D 886 ILE cc_start: 0.8976 (pt) cc_final: 0.8756 (pt) REVERT: E 40 MET cc_start: 0.8894 (tpp) cc_final: 0.8506 (tpp) REVERT: E 98 ARG cc_start: 0.8623 (mmp-170) cc_final: 0.8339 (mmp-170) REVERT: E 124 GLU cc_start: 0.8485 (mp0) cc_final: 0.8228 (mp0) REVERT: E 180 ARG cc_start: 0.7760 (ttt180) cc_final: 0.7475 (ttm170) REVERT: E 228 GLN cc_start: 0.7628 (pp30) cc_final: 0.7211 (pp30) REVERT: E 301 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6528 (mm-30) REVERT: E 341 ARG cc_start: 0.9229 (mtp180) cc_final: 0.8577 (ttp80) REVERT: E 342 LYS cc_start: 0.9346 (ptpp) cc_final: 0.8678 (pttm) REVERT: E 348 MET cc_start: 0.8335 (tpt) cc_final: 0.8007 (tpt) REVERT: E 352 GLN cc_start: 0.7595 (mp10) cc_final: 0.7130 (mp10) REVERT: E 371 MET cc_start: 0.8025 (ptp) cc_final: 0.7800 (ptp) REVERT: E 394 MET cc_start: 0.8623 (mmm) cc_final: 0.8360 (mmm) REVERT: E 517 ARG cc_start: 0.9274 (ttm110) cc_final: 0.8823 (mtm-85) REVERT: E 530 ILE cc_start: 0.8726 (mt) cc_final: 0.8378 (mt) REVERT: E 533 ILE cc_start: 0.9210 (pt) cc_final: 0.8922 (pt) REVERT: E 537 ASP cc_start: 0.8107 (m-30) cc_final: 0.7827 (m-30) REVERT: E 544 LEU cc_start: 0.9153 (tt) cc_final: 0.8201 (mp) REVERT: E 570 ASP cc_start: 0.8829 (p0) cc_final: 0.8550 (p0) REVERT: E 577 TRP cc_start: 0.8981 (t60) cc_final: 0.8699 (t60) REVERT: E 748 ILE cc_start: 0.8864 (pt) cc_final: 0.7526 (pt) REVERT: E 771 TRP cc_start: 0.7755 (m100) cc_final: 0.7244 (m-10) REVERT: E 881 MET cc_start: 0.7728 (tpt) cc_final: 0.7504 (mmm) REVERT: F 92 HIS cc_start: 0.8184 (m90) cc_final: 0.7924 (m90) REVERT: F 132 LYS cc_start: 0.9156 (mtpp) cc_final: 0.8888 (ttpp) REVERT: F 150 THR cc_start: 0.8979 (p) cc_final: 0.8753 (p) REVERT: F 167 GLU cc_start: 0.7610 (tp30) cc_final: 0.7330 (tp30) REVERT: F 280 ASP cc_start: 0.8338 (m-30) cc_final: 0.8050 (m-30) REVERT: F 341 ARG cc_start: 0.9030 (mtp-110) cc_final: 0.8802 (mtp-110) REVERT: F 342 LYS cc_start: 0.9444 (ptmt) cc_final: 0.9153 (pttt) REVERT: F 371 MET cc_start: 0.8539 (ptp) cc_final: 0.8167 (ptp) REVERT: F 378 HIS cc_start: 0.7485 (m90) cc_final: 0.7071 (m90) REVERT: F 398 LEU cc_start: 0.8885 (tp) cc_final: 0.8455 (tp) REVERT: F 409 MET cc_start: 0.7620 (mmt) cc_final: 0.7189 (tpt) REVERT: F 442 ASP cc_start: 0.8488 (t0) cc_final: 0.8242 (t0) REVERT: F 517 ARG cc_start: 0.9199 (mtp85) cc_final: 0.8616 (mtm-85) REVERT: F 519 MET cc_start: 0.9165 (tpp) cc_final: 0.8575 (tpp) REVERT: F 544 LEU cc_start: 0.8968 (tt) cc_final: 0.8105 (mp) REVERT: F 582 ARG cc_start: 0.8704 (mmp-170) cc_final: 0.8244 (mmp-170) REVERT: F 681 LEU cc_start: 0.8988 (mm) cc_final: 0.8141 (mm) REVERT: F 684 GLU cc_start: 0.6850 (tp30) cc_final: 0.6561 (tp30) REVERT: F 685 GLU cc_start: 0.7654 (mt-10) cc_final: 0.7423 (mt-10) REVERT: F 699 LEU cc_start: 0.9318 (mm) cc_final: 0.9101 (mm) REVERT: F 752 GLN cc_start: 0.8248 (pt0) cc_final: 0.7083 (pt0) REVERT: F 887 THR cc_start: 0.8356 (m) cc_final: 0.7837 (m) REVERT: F 892 MET cc_start: 0.6117 (mpp) cc_final: 0.5085 (ppp) REVERT: G 40 MET cc_start: 0.9071 (tpp) cc_final: 0.8674 (tpp) REVERT: G 41 GLN cc_start: 0.9044 (tm-30) cc_final: 0.8701 (tm-30) REVERT: G 109 GLU cc_start: 0.7697 (tm-30) cc_final: 0.7342 (tm-30) REVERT: G 232 LEU cc_start: 0.7955 (tt) cc_final: 0.7609 (tt) REVERT: G 262 ASP cc_start: 0.6871 (p0) cc_final: 0.6304 (p0) REVERT: G 341 ARG cc_start: 0.9197 (mtp180) cc_final: 0.8727 (mtp85) REVERT: G 345 LEU cc_start: 0.8818 (mt) cc_final: 0.8252 (mt) REVERT: G 348 MET cc_start: 0.7717 (mtm) cc_final: 0.7485 (mtm) REVERT: G 371 MET cc_start: 0.7934 (ppp) cc_final: 0.7527 (ttm) REVERT: G 394 MET cc_start: 0.8928 (mtp) cc_final: 0.8522 (mtp) REVERT: G 406 LEU cc_start: 0.9033 (mm) cc_final: 0.8803 (mm) REVERT: G 516 PHE cc_start: 0.9026 (m-80) cc_final: 0.8817 (m-10) REVERT: G 517 ARG cc_start: 0.9198 (mtp85) cc_final: 0.8803 (mtm-85) REVERT: G 526 ARG cc_start: 0.8351 (ttp80) cc_final: 0.7980 (ttp80) REVERT: G 530 ILE cc_start: 0.8851 (mt) cc_final: 0.8611 (mt) REVERT: G 536 GLU cc_start: 0.8089 (tp30) cc_final: 0.7826 (tp30) REVERT: G 537 ASP cc_start: 0.8406 (m-30) cc_final: 0.8026 (m-30) REVERT: G 601 SER cc_start: 0.8557 (p) cc_final: 0.8334 (p) REVERT: G 628 LEU cc_start: 0.7928 (mp) cc_final: 0.7667 (mp) REVERT: G 681 LEU cc_start: 0.9228 (mm) cc_final: 0.8805 (mm) REVERT: H 126 PHE cc_start: 0.7489 (t80) cc_final: 0.7281 (t80) REVERT: H 178 GLU cc_start: 0.8933 (pp20) cc_final: 0.8683 (tm-30) REVERT: H 182 MET cc_start: 0.9026 (ppp) cc_final: 0.8667 (ppp) REVERT: H 183 ILE cc_start: 0.8914 (pt) cc_final: 0.8517 (pt) REVERT: H 184 GLN cc_start: 0.8926 (tp-100) cc_final: 0.8652 (tp-100) REVERT: H 246 LYS cc_start: 0.7910 (tppt) cc_final: 0.7662 (mmmt) REVERT: H 289 LEU cc_start: 0.8635 (tp) cc_final: 0.8418 (tp) REVERT: H 297 LEU cc_start: 0.9403 (tp) cc_final: 0.9134 (tp) REVERT: H 341 ARG cc_start: 0.8234 (ptp90) cc_final: 0.8016 (ptp90) REVERT: H 345 LEU cc_start: 0.8119 (tp) cc_final: 0.7634 (tp) REVERT: H 371 MET cc_start: 0.7915 (tpp) cc_final: 0.7360 (tpp) REVERT: H 376 VAL cc_start: 0.9180 (t) cc_final: 0.8979 (p) REVERT: H 381 PHE cc_start: 0.8040 (m-80) cc_final: 0.7393 (m-80) REVERT: H 494 TYR cc_start: 0.7644 (p90) cc_final: 0.6908 (p90) REVERT: H 498 ASN cc_start: 0.7747 (m110) cc_final: 0.7309 (m110) REVERT: H 527 PHE cc_start: 0.8545 (m-80) cc_final: 0.8028 (m-80) REVERT: H 590 ASN cc_start: 0.8547 (t0) cc_final: 0.7612 (m-40) REVERT: H 610 MET cc_start: 0.8559 (mtp) cc_final: 0.8303 (mtp) REVERT: H 611 LYS cc_start: 0.8787 (tmtt) cc_final: 0.7836 (tmtt) REVERT: H 651 VAL cc_start: 0.8766 (m) cc_final: 0.8565 (p) REVERT: H 684 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7541 (mm-30) REVERT: H 709 MET cc_start: 0.7963 (tpt) cc_final: 0.7756 (tpt) REVERT: H 765 ILE cc_start: 0.8876 (tp) cc_final: 0.8533 (tp) REVERT: H 793 ASP cc_start: 0.8644 (p0) cc_final: 0.8406 (p0) REVERT: H 840 VAL cc_start: 0.8462 (t) cc_final: 0.8050 (p) REVERT: I 44 ARG cc_start: 0.7926 (ttt180) cc_final: 0.7468 (ttm170) REVERT: I 99 ASP cc_start: 0.7951 (p0) cc_final: 0.7459 (p0) REVERT: I 100 ARG cc_start: 0.8237 (mpp80) cc_final: 0.8022 (mpp80) REVERT: I 124 GLU cc_start: 0.8009 (pm20) cc_final: 0.7736 (pp20) REVERT: I 133 LYS cc_start: 0.9143 (mmmt) cc_final: 0.8136 (mmtm) REVERT: I 156 MET cc_start: 0.8592 (mmp) cc_final: 0.8283 (mpp) REVERT: I 175 LEU cc_start: 0.8402 (tp) cc_final: 0.7977 (tp) REVERT: I 184 GLN cc_start: 0.8986 (tp-100) cc_final: 0.8764 (tp-100) REVERT: I 218 ASN cc_start: 0.8776 (m-40) cc_final: 0.8438 (p0) REVERT: I 231 GLU cc_start: 0.8539 (mm-30) cc_final: 0.8204 (tp30) REVERT: I 236 ILE cc_start: 0.9234 (mt) cc_final: 0.8782 (tp) REVERT: I 240 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8236 (mt-10) REVERT: I 255 LEU cc_start: 0.8245 (tp) cc_final: 0.7732 (pt) REVERT: I 271 LEU cc_start: 0.8336 (tp) cc_final: 0.8048 (tp) REVERT: I 303 ILE cc_start: 0.7970 (pt) cc_final: 0.7745 (pt) REVERT: I 343 ILE cc_start: 0.9076 (mt) cc_final: 0.8862 (mt) REVERT: I 344 TYR cc_start: 0.8608 (m-80) cc_final: 0.8305 (m-80) REVERT: I 365 MET cc_start: 0.8879 (pmm) cc_final: 0.8522 (pmm) REVERT: I 404 ASP cc_start: 0.8852 (m-30) cc_final: 0.8576 (m-30) REVERT: I 406 LEU cc_start: 0.9202 (mm) cc_final: 0.8932 (mm) REVERT: I 467 HIS cc_start: 0.7387 (p-80) cc_final: 0.7136 (p-80) REVERT: I 503 MET cc_start: 0.7550 (mmt) cc_final: 0.7176 (mmp) REVERT: I 524 MET cc_start: 0.8396 (mmm) cc_final: 0.8012 (mmm) REVERT: I 531 ASN cc_start: 0.8408 (m-40) cc_final: 0.8181 (m-40) REVERT: I 533 ILE cc_start: 0.9185 (mt) cc_final: 0.8490 (tp) REVERT: I 577 TRP cc_start: 0.8204 (t-100) cc_final: 0.7638 (t-100) REVERT: I 592 MET cc_start: 0.8422 (mtt) cc_final: 0.7906 (mtt) REVERT: I 611 LYS cc_start: 0.9144 (tttm) cc_final: 0.8455 (tptm) REVERT: I 616 HIS cc_start: 0.7392 (t-90) cc_final: 0.6970 (t-170) REVERT: I 684 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7455 (mm-30) REVERT: I 874 PHE cc_start: 0.7469 (m-10) cc_final: 0.7269 (m-10) REVERT: I 892 MET cc_start: 0.5826 (pmm) cc_final: 0.5169 (pmm) REVERT: J 18 LEU cc_start: 0.9264 (tt) cc_final: 0.8694 (tt) REVERT: J 19 GLU cc_start: 0.7824 (mp0) cc_final: 0.7137 (mp0) REVERT: J 40 MET cc_start: 0.8821 (mmp) cc_final: 0.8452 (mmp) REVERT: J 42 LYS cc_start: 0.9038 (tmtt) cc_final: 0.8730 (tptp) REVERT: J 44 ARG cc_start: 0.7818 (ttt180) cc_final: 0.7254 (ttm170) REVERT: J 70 ASP cc_start: 0.8178 (t0) cc_final: 0.7790 (t0) REVERT: J 117 VAL cc_start: 0.9016 (t) cc_final: 0.8802 (m) REVERT: J 124 GLU cc_start: 0.8649 (pm20) cc_final: 0.8163 (pm20) REVERT: J 135 ARG cc_start: 0.8622 (mmt90) cc_final: 0.7348 (mmt90) REVERT: J 180 ARG cc_start: 0.8657 (mtp85) cc_final: 0.8099 (ttm110) REVERT: J 231 GLU cc_start: 0.8258 (pm20) cc_final: 0.8047 (pm20) REVERT: J 238 TRP cc_start: 0.9157 (t60) cc_final: 0.8202 (t60) REVERT: J 271 LEU cc_start: 0.8178 (tp) cc_final: 0.7404 (tp) REVERT: J 295 THR cc_start: 0.8701 (t) cc_final: 0.8493 (t) REVERT: J 314 LEU cc_start: 0.9413 (mm) cc_final: 0.8600 (mm) REVERT: J 324 PHE cc_start: 0.8089 (m-80) cc_final: 0.7805 (m-80) REVERT: J 339 ASP cc_start: 0.8478 (m-30) cc_final: 0.8220 (m-30) REVERT: J 365 MET cc_start: 0.8318 (pmm) cc_final: 0.8106 (pmm) REVERT: J 370 ARG cc_start: 0.7986 (tmt170) cc_final: 0.7763 (ttp-170) REVERT: J 371 MET cc_start: 0.8573 (mtm) cc_final: 0.8317 (ptp) REVERT: J 372 VAL cc_start: 0.8674 (t) cc_final: 0.8209 (p) REVERT: J 381 PHE cc_start: 0.7634 (m-80) cc_final: 0.7036 (m-80) REVERT: J 402 LEU cc_start: 0.9144 (tp) cc_final: 0.8880 (tp) REVERT: J 407 LEU cc_start: 0.9452 (mt) cc_final: 0.9205 (mt) REVERT: J 501 LEU cc_start: 0.9033 (mm) cc_final: 0.8080 (mm) REVERT: J 503 MET cc_start: 0.7518 (tmm) cc_final: 0.7214 (tmm) REVERT: J 552 LEU cc_start: 0.8697 (tp) cc_final: 0.8476 (tp) REVERT: J 565 ASP cc_start: 0.7868 (t0) cc_final: 0.7582 (t0) REVERT: J 592 MET cc_start: 0.7467 (mmt) cc_final: 0.7125 (mmt) REVERT: J 609 VAL cc_start: 0.8995 (t) cc_final: 0.8468 (t) REVERT: J 611 LYS cc_start: 0.9034 (tttm) cc_final: 0.8705 (tptm) REVERT: J 613 ASP cc_start: 0.8173 (m-30) cc_final: 0.7937 (m-30) REVERT: J 643 ASP cc_start: 0.8122 (t0) cc_final: 0.7083 (t0) REVERT: J 679 LEU cc_start: 0.9309 (tp) cc_final: 0.9026 (mm) REVERT: J 684 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7867 (mm-30) REVERT: J 765 ILE cc_start: 0.9406 (pt) cc_final: 0.9163 (pt) REVERT: J 766 MET cc_start: 0.8602 (tpp) cc_final: 0.8180 (tpp) REVERT: J 826 LEU cc_start: 0.8607 (pp) cc_final: 0.8308 (pp) REVERT: J 840 VAL cc_start: 0.8988 (t) cc_final: 0.8702 (p) REVERT: J 892 MET cc_start: 0.7298 (tmm) cc_final: 0.6791 (tmm) REVERT: K 18 LEU cc_start: 0.9391 (tt) cc_final: 0.8611 (tt) REVERT: K 19 GLU cc_start: 0.7908 (mp0) cc_final: 0.7278 (mp0) REVERT: K 42 LYS cc_start: 0.9235 (tmtt) cc_final: 0.9009 (tptp) REVERT: K 70 ASP cc_start: 0.7891 (t0) cc_final: 0.7599 (t0) REVERT: K 109 GLU cc_start: 0.8649 (pp20) cc_final: 0.8226 (pp20) REVERT: K 124 GLU cc_start: 0.8503 (pm20) cc_final: 0.7224 (pm20) REVERT: K 183 ILE cc_start: 0.9165 (pt) cc_final: 0.8799 (pt) REVERT: K 303 ILE cc_start: 0.8676 (pt) cc_final: 0.8406 (pt) REVERT: K 342 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8414 (ttmm) REVERT: K 343 ILE cc_start: 0.9113 (mt) cc_final: 0.8838 (mt) REVERT: K 345 LEU cc_start: 0.8177 (mt) cc_final: 0.7693 (mt) REVERT: K 380 LEU cc_start: 0.9030 (tp) cc_final: 0.8748 (tp) REVERT: K 409 MET cc_start: 0.8379 (ttm) cc_final: 0.8078 (ttp) REVERT: K 434 TYR cc_start: 0.6072 (t80) cc_final: 0.5851 (t80) REVERT: K 477 ILE cc_start: 0.8960 (pt) cc_final: 0.8632 (mm) REVERT: K 494 TYR cc_start: 0.7684 (p90) cc_final: 0.7332 (p90) REVERT: K 501 LEU cc_start: 0.9060 (mm) cc_final: 0.7971 (mm) REVERT: K 527 PHE cc_start: 0.8903 (m-80) cc_final: 0.8623 (m-80) REVERT: K 592 MET cc_start: 0.7270 (mmt) cc_final: 0.6961 (mmt) REVERT: K 606 GLU cc_start: 0.7753 (tp30) cc_final: 0.7522 (tp30) REVERT: K 608 SER cc_start: 0.8802 (m) cc_final: 0.8397 (p) REVERT: K 610 MET cc_start: 0.8534 (mtm) cc_final: 0.8189 (mtm) REVERT: K 613 ASP cc_start: 0.8477 (m-30) cc_final: 0.8180 (m-30) REVERT: K 643 ASP cc_start: 0.8277 (t0) cc_final: 0.7997 (t0) REVERT: K 709 MET cc_start: 0.7815 (mmm) cc_final: 0.7533 (tpt) REVERT: K 720 ARG cc_start: 0.9256 (tpt-90) cc_final: 0.8962 (mmm160) REVERT: K 721 PHE cc_start: 0.8858 (t80) cc_final: 0.8398 (t80) REVERT: K 830 VAL cc_start: 0.8612 (t) cc_final: 0.8240 (p) REVERT: L 5 MET cc_start: 0.6878 (mmp) cc_final: 0.6615 (mmp) REVERT: L 22 GLN cc_start: 0.8928 (tm-30) cc_final: 0.8480 (tm-30) REVERT: L 243 MET cc_start: 0.7175 (mmt) cc_final: 0.5954 (mmt) REVERT: L 322 PHE cc_start: 0.8368 (t80) cc_final: 0.8144 (t80) REVERT: L 323 LEU cc_start: 0.9203 (mm) cc_final: 0.8857 (mm) REVERT: M 28 ASN cc_start: 0.9058 (t0) cc_final: 0.8782 (t0) REVERT: M 144 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7739 (mm-30) REVERT: M 156 ASP cc_start: 0.8000 (t0) cc_final: 0.7647 (t0) REVERT: M 246 LYS cc_start: 0.9351 (mmmt) cc_final: 0.9109 (tppt) REVERT: M 296 LYS cc_start: 0.9294 (ptpp) cc_final: 0.9042 (ptpp) REVERT: M 320 THR cc_start: 0.8990 (t) cc_final: 0.8718 (t) REVERT: N 5 MET cc_start: 0.5543 (ttm) cc_final: 0.5215 (ttm) REVERT: N 144 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8438 (mm-30) REVERT: N 248 LEU cc_start: 0.9420 (tt) cc_final: 0.9219 (tt) REVERT: N 305 LYS cc_start: 0.8991 (tptp) cc_final: 0.8652 (tptt) REVERT: N 321 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8348 (mm-30) REVERT: O 7 LEU cc_start: 0.8337 (mt) cc_final: 0.8053 (mt) REVERT: O 132 TRP cc_start: 0.6443 (m-10) cc_final: 0.6135 (m-10) REVERT: O 144 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8539 (mm-30) REVERT: O 164 GLU cc_start: 0.8003 (pm20) cc_final: 0.7696 (pm20) REVERT: O 240 GLU cc_start: 0.8373 (tm-30) cc_final: 0.7686 (tm-30) outliers start: 4 outliers final: 1 residues processed: 3016 average time/residue: 0.7047 time to fit residues: 3675.7873 Evaluate side-chains 2667 residues out of total 8365 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2666 time to evaluate : 6.569 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 462 optimal weight: 3.9990 chunk 598 optimal weight: 0.9980 chunk 802 optimal weight: 9.9990 chunk 230 optimal weight: 20.0000 chunk 694 optimal weight: 4.9990 chunk 111 optimal weight: 5.9990 chunk 209 optimal weight: 4.9990 chunk 754 optimal weight: 6.9990 chunk 315 optimal weight: 20.0000 chunk 775 optimal weight: 2.9990 chunk 95 optimal weight: 6.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 65 GLN ** A 153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 535 ASN ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 389 ASN ** D 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 535 ASN ** D 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 338 ASN E 469 GLN E 535 ASN E 730 ASN F 47 GLN ** F 336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 234 ASN G 378 HIS G 590 ASN ** G 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 692 ASN H 757 GLN ** H 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 ASN K 616 HIS ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 24 GLN ** N 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3083 r_free = 0.3083 target = 0.066948 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2843 r_free = 0.2843 target = 0.055834 restraints weight = 298059.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2892 r_free = 0.2892 target = 0.058133 restraints weight = 164184.548| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.2926 r_free = 0.2926 target = 0.059730 restraints weight = 104634.693| |-----------------------------------------------------------------------------| r_work (final): 0.2917 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.4552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 78360 Z= 0.225 Angle : 0.709 15.287 106250 Z= 0.365 Chirality : 0.046 0.264 11910 Planarity : 0.005 0.084 13745 Dihedral : 4.697 27.270 10610 Min Nonbonded Distance : 2.297 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.38 % Favored : 95.61 % Rotamer: Outliers : 0.02 % Allowed : 0.36 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.09), residues: 9425 helix: 0.53 (0.08), residues: 4350 sheet: -0.79 (0.16), residues: 985 loop : -1.15 (0.10), residues: 4090 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP M 132 HIS 0.013 0.001 HIS H 656 PHE 0.035 0.002 PHE F 527 TYR 0.042 0.001 TYR H 515 ARG 0.019 0.001 ARG J 317 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 43737.71 seconds wall clock time: 740 minutes 48.56 seconds (44448.56 seconds total)