Starting phenix.real_space_refine on Tue Jul 7 02:46:51 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.92 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.map" model { file = "/net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ca8_45382/07_2026/9ca8_45382.cif" } resolution = 3.92 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.031 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 288 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 26153 2.51 5 N 7658 2.21 5 O 8663 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 42947 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 6036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 736, 6036 Classifications: {'peptide': 736} Link IDs: {'PTRANS': 48, 'TRANS': 687} Chain breaks: 3 Chain: "B" Number of atoms: 1125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1125 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 12, 'TRANS': 124} Chain breaks: 2 Chain: "C" Number of atoms: 3226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3226 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 378} Chain: "D" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 831 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 8, 'TRANS': 96} Chain breaks: 1 Chain: "E" Number of atoms: 3344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3344 Classifications: {'peptide': 433} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 416} Chain breaks: 1 Chain: "F" Number of atoms: 3395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3395 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 11, 'TRANS': 426} Chain: "G" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3430 Classifications: {'peptide': 445} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 427} Chain: "H" Number of atoms: 3361 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3361 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 10, 'TRANS': 421} Chain breaks: 1 Chain: "I" Number of atoms: 3365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3365 Classifications: {'peptide': 436} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "J" Number of atoms: 3254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3254 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 10, 'TRANS': 407} Chain breaks: 2 Chain: "Q" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 742 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "R" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 719 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "S" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 800 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 5, 'TRANS': 98} Chain: "T" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 745 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "U" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 740 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "V" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 646 Classifications: {'peptide': 81} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "Y" Number of atoms: 2753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 2753 Classifications: {'DNA': 135} Link IDs: {'rna3p': 134} Chain: "Z" Number of atoms: 2782 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 2782 Classifications: {'DNA': 135} Link IDs: {'rna3p': 134} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 11021 SG CYS D 128 74.116 111.247 68.562 1.00103.79 S ATOM 11040 SG CYS D 131 70.640 112.620 67.867 1.00 88.65 S ATOM 11180 SG CYS D 149 73.754 114.400 66.355 1.00133.46 S ATOM 10943 SG CYS D 117 70.430 102.535 62.514 1.00 91.17 S ATOM 10961 SG CYS D 120 70.316 99.736 59.988 1.00111.46 S ATOM 11078 SG CYS D 136 72.818 99.575 62.755 1.00107.39 S ATOM 11109 SG CYS D 140 73.275 102.235 60.062 1.00138.02 S Time building chain proxies: 8.45, per 1000 atoms: 0.20 Number of scatterers: 42947 At special positions: 0 Unit cell: (168.1, 186.55, 170.15, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 178 16.00 P 288 15.00 Mg 5 11.99 O 8663 8.00 N 7658 7.00 C 26153 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: 3.02 Conformation dependent library (CDL) restraints added in 1.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" NE2 HIS D 144 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 128 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " Number of angles added : 9 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8792 Finding SS restraints... Secondary structure from input PDB file: 205 helices and 43 sheets defined 52.8% alpha, 10.8% beta 135 base pairs and 224 stacking pairs defined. Time for finding SS restraints: 5.12 Creating SS restraints... Processing helix chain 'A' and resid 223 through 252 Processing helix chain 'A' and resid 611 through 615 removed outlier: 3.964A pdb=" N ARG A 615 " --> pdb=" O LEU A 612 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.320A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ASN A 681 " --> pdb=" O SER A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 710 Processing helix chain 'A' and resid 725 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.687A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LYS A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 752 Processing helix chain 'A' and resid 756 through 764 removed outlier: 4.615A pdb=" N ASN A 764 " --> pdb=" O GLN A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.956A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 800 through 807 Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 removed outlier: 3.607A pdb=" N VAL A 826 " --> pdb=" O ASN A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 877 removed outlier: 4.282A pdb=" N THR A 877 " --> pdb=" O MET A 873 " (cutoff:3.500A) Processing helix chain 'A' and resid 889 through 903 Processing helix chain 'A' and resid 904 through 907 Processing helix chain 'A' and resid 928 through 932 Processing helix chain 'A' and resid 936 through 940 Processing helix chain 'A' and resid 942 through 947 removed outlier: 3.924A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 removed outlier: 3.538A pdb=" N GLU A 952 " --> pdb=" O ILE A 949 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.723A pdb=" N ARG A 966 " --> pdb=" O THR A 962 " (cutoff:3.500A) Processing helix chain 'A' and resid 970 through 980 Processing helix chain 'A' and resid 1886 through 1912 removed outlier: 3.519A pdb=" N GLY A1912 " --> pdb=" O SER A1908 " (cutoff:3.500A) Processing helix chain 'A' and resid 1919 through 1927 Processing helix chain 'A' and resid 1945 through 1950 Processing helix chain 'A' and resid 1952 through 1958 Processing helix chain 'A' and resid 1961 through 1969 Processing helix chain 'A' and resid 1969 through 1977 Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.602A pdb=" N ARG A2019 " --> pdb=" O PRO A2016 " (cutoff:3.500A) Proline residue: A2020 - end of helix No H-bonds generated for 'chain 'A' and resid 2016 through 2020' Processing helix chain 'A' and resid 2021 through 2030 Processing helix chain 'A' and resid 2035 through 2041 removed outlier: 4.207A pdb=" N GLN A2039 " --> pdb=" O LEU A2035 " (cutoff:3.500A) Processing helix chain 'A' and resid 2042 through 2059 Processing helix chain 'A' and resid 2068 through 2083 Processing helix chain 'A' and resid 2094 through 2108 Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.687A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A2154 " --> pdb=" O ASP A2150 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 4.083A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 3.842A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 136 Processing helix chain 'B' and resid 168 through 203 removed outlier: 3.573A pdb=" N ILE B 178 " --> pdb=" O ARG B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 278 Processing helix chain 'B' and resid 312 through 331 Processing helix chain 'C' and resid 43 through 47 Processing helix chain 'C' and resid 67 through 80 removed outlier: 3.795A pdb=" N GLN C 71 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 89 No H-bonds generated for 'chain 'C' and resid 87 through 89' Processing helix chain 'C' and resid 102 through 116 Processing helix chain 'C' and resid 127 through 139 Processing helix chain 'C' and resid 166 through 170 removed outlier: 3.535A pdb=" N ILE C 170 " --> pdb=" O LYS C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 removed outlier: 3.561A pdb=" N LEU C 225 " --> pdb=" O ASP C 221 " (cutoff:3.500A) Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.550A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.568A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N PHE C 282 " --> pdb=" O PRO C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 305 removed outlier: 3.645A pdb=" N LEU C 305 " --> pdb=" O SER C 301 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 315 Processing helix chain 'C' and resid 321 through 326 Processing helix chain 'C' and resid 328 through 341 Processing helix chain 'C' and resid 357 through 369 removed outlier: 3.533A pdb=" N ASN C 369 " --> pdb=" O LEU C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 371 through 376 removed outlier: 3.581A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.281A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.524A pdb=" N LEU D 35 " --> pdb=" O GLN D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 92 Processing helix chain 'D' and resid 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.616A pdb=" N LYS E 59 " --> pdb=" O LEU E 55 " (cutoff:3.500A) Processing helix chain 'E' and resid 75 through 88 Processing helix chain 'E' and resid 97 through 102 removed outlier: 3.628A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 120 removed outlier: 3.740A pdb=" N ILE E 120 " --> pdb=" O PHE E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 208 through 210 No H-bonds generated for 'chain 'E' and resid 208 through 210' Processing helix chain 'E' and resid 240 through 249 Processing helix chain 'E' and resid 255 through 265 removed outlier: 3.574A pdb=" N MET E 259 " --> pdb=" O ASP E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 272 through 289 Processing helix chain 'E' and resid 303 through 307 Processing helix chain 'E' and resid 308 through 321 removed outlier: 3.726A pdb=" N ARG E 317 " --> pdb=" O THR E 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 351 through 356 Processing helix chain 'E' and resid 367 through 382 Processing helix chain 'E' and resid 387 through 400 removed outlier: 3.602A pdb=" N LYS E 400 " --> pdb=" O GLU E 396 " (cutoff:3.500A) Processing helix chain 'E' and resid 402 through 409 Processing helix chain 'E' and resid 409 through 420 Processing helix chain 'E' and resid 426 through 437 Processing helix chain 'E' and resid 439 through 450 Processing helix chain 'F' and resid 49 through 66 Processing helix chain 'F' and resid 82 through 95 removed outlier: 3.502A pdb=" N GLY F 95 " --> pdb=" O ALA F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 106 through 109 Processing helix chain 'F' and resid 114 through 125 Processing helix chain 'F' and resid 175 through 186 Processing helix chain 'F' and resid 244 through 253 removed outlier: 4.049A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 4.190A pdb=" N PHE F 261 " --> pdb=" O PHE F 257 " (cutoff:3.500A) Processing helix chain 'F' and resid 269 through 286 Processing helix chain 'F' and resid 301 through 304 Processing helix chain 'F' and resid 305 through 316 removed outlier: 3.671A pdb=" N ARG F 314 " --> pdb=" O SER F 310 " (cutoff:3.500A) Processing helix chain 'F' and resid 347 through 352 Processing helix chain 'F' and resid 363 through 378 Processing helix chain 'F' and resid 383 through 397 Processing helix chain 'F' and resid 398 through 416 removed outlier: 3.695A pdb=" N THR F 407 " --> pdb=" O ILE F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 422 through 433 Processing helix chain 'F' and resid 435 through 446 Processing helix chain 'G' and resid 42 through 59 removed outlier: 3.566A pdb=" N LYS G 59 " --> pdb=" O LEU G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 88 Processing helix chain 'G' and resid 99 through 102 Processing helix chain 'G' and resid 107 through 119 Processing helix chain 'G' and resid 175 through 183 removed outlier: 4.290A pdb=" N SER G 179 " --> pdb=" O SER G 175 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 210 No H-bonds generated for 'chain 'G' and resid 208 through 210' Processing helix chain 'G' and resid 240 through 249 Processing helix chain 'G' and resid 255 through 264 Processing helix chain 'G' and resid 272 through 289 Processing helix chain 'G' and resid 304 through 307 Processing helix chain 'G' and resid 308 through 321 removed outlier: 3.822A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 356 Processing helix chain 'G' and resid 367 through 382 Processing helix chain 'G' and resid 387 through 400 removed outlier: 3.620A pdb=" N LYS G 400 " --> pdb=" O GLU G 396 " (cutoff:3.500A) Processing helix chain 'G' and resid 402 through 409 removed outlier: 3.610A pdb=" N SER G 406 " --> pdb=" O THR G 402 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 421 Processing helix chain 'G' and resid 426 through 437 Processing helix chain 'G' and resid 439 through 450 Processing helix chain 'H' and resid 49 through 66 Processing helix chain 'H' and resid 82 through 94 Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 114 through 126 Processing helix chain 'H' and resid 175 through 185 Processing helix chain 'H' and resid 210 through 214 removed outlier: 4.043A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 253 removed outlier: 4.345A pdb=" N ARG H 253 " --> pdb=" O VAL H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 287 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.799A pdb=" N ARG H 314 " --> pdb=" O SER H 310 " (cutoff:3.500A) Processing helix chain 'H' and resid 347 through 352 Processing helix chain 'H' and resid 363 through 379 Processing helix chain 'H' and resid 383 through 397 Processing helix chain 'H' and resid 398 through 416 removed outlier: 3.731A pdb=" N THR H 407 " --> pdb=" O ILE H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 422 through 433 Processing helix chain 'H' and resid 435 through 446 Processing helix chain 'I' and resid 42 through 58 Processing helix chain 'I' and resid 75 through 88 Processing helix chain 'I' and resid 99 through 102 removed outlier: 3.775A pdb=" N TYR I 102 " --> pdb=" O SER I 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 99 through 102' Processing helix chain 'I' and resid 107 through 120 Processing helix chain 'I' and resid 175 through 183 removed outlier: 3.989A pdb=" N SER I 179 " --> pdb=" O SER I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 208 through 210 No H-bonds generated for 'chain 'I' and resid 208 through 210' Processing helix chain 'I' and resid 240 through 247 Processing helix chain 'I' and resid 255 through 264 removed outlier: 3.648A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET I 264 " --> pdb=" O MET I 260 " (cutoff:3.500A) Processing helix chain 'I' and resid 272 through 290 Processing helix chain 'I' and resid 303 through 307 Processing helix chain 'I' and resid 308 through 320 removed outlier: 3.631A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU I 320 " --> pdb=" O HIS I 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 351 through 356 Processing helix chain 'I' and resid 367 through 382 Processing helix chain 'I' and resid 387 through 401 Processing helix chain 'I' and resid 402 through 409 Processing helix chain 'I' and resid 409 through 421 Processing helix chain 'I' and resid 426 through 437 Processing helix chain 'I' and resid 439 through 450 Processing helix chain 'J' and resid 49 through 66 Processing helix chain 'J' and resid 82 through 94 Processing helix chain 'J' and resid 106 through 109 Processing helix chain 'J' and resid 114 through 125 Processing helix chain 'J' and resid 175 through 185 Processing helix chain 'J' and resid 244 through 251 Processing helix chain 'J' and resid 255 through 257 No H-bonds generated for 'chain 'J' and resid 255 through 257' Processing helix chain 'J' and resid 258 through 263 Processing helix chain 'J' and resid 269 through 286 Processing helix chain 'J' and resid 301 through 304 Processing helix chain 'J' and resid 305 through 316 removed outlier: 3.690A pdb=" N ARG J 314 " --> pdb=" O SER J 310 " (cutoff:3.500A) Processing helix chain 'J' and resid 347 through 352 Processing helix chain 'J' and resid 363 through 379 Processing helix chain 'J' and resid 383 through 397 Processing helix chain 'J' and resid 398 through 416 removed outlier: 4.148A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA J 408 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 435 through 446 Processing helix chain 'Q' and resid 16 through 22 Processing helix chain 'Q' and resid 26 through 37 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 4.239A pdb=" N VAL Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 90 Processing helix chain 'Q' and resid 90 through 97 Processing helix chain 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 103 through 123 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 37 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.420A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'S' and resid 90 through 97 Processing helix chain 'T' and resid 37 through 49 Processing helix chain 'T' and resid 55 through 84 Processing helix chain 'T' and resid 90 through 102 Processing helix chain 'T' and resid 103 through 125 Processing helix chain 'U' and resid 46 through 57 Processing helix chain 'U' and resid 63 through 79 removed outlier: 4.011A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE U 78 " --> pdb=" O ILE U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 removed outlier: 3.506A pdb=" N ILE U 124 " --> pdb=" O MET U 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.904A pdb=" N GLN V 27 " --> pdb=" O ASP V 24 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.757A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 94 removed outlier: 3.552A pdb=" N VAL V 86 " --> pdb=" O THR V 82 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 removed outlier: 3.919A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N PHE W 78 " --> pdb=" O ILE W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 113 Processing helix chain 'W' and resid 120 through 132 Processing helix chain 'X' and resid 24 through 29 removed outlier: 3.857A pdb=" N GLN X 27 " --> pdb=" O ASP X 24 " (cutoff:3.500A) Processing helix chain 'X' and resid 30 through 41 Processing helix chain 'X' and resid 49 through 76 removed outlier: 3.858A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 94 Processing sheet with id=AA1, first strand: chain 'A' and resid 695 through 697 removed outlier: 6.400A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG A 840 " --> pdb=" O ALA A 642 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 852 through 859 removed outlier: 6.170A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 5.895A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 924 removed outlier: 6.122A pdb=" N PHE A 923 " --> pdb=" O HIS A1991 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 211 through 219 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 261 through 268 current: chain 'F' and resid 158 through 164 removed outlier: 4.232A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 169 through 174 current: chain 'F' and resid 202 through 207 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 202 through 207 current: chain 'G' and resid 152 through 163 removed outlier: 3.556A pdb=" N VAL G 157 " --> pdb=" O LEU G 172 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY G 166 " --> pdb=" O THR G 163 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 166 through 172 current: chain 'G' and resid 200 through 206 removed outlier: 5.361A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ARG G 205 " --> pdb=" O VAL G 221 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 301 through 302 Processing sheet with id=AA7, first strand: chain 'C' and resid 23 through 26 removed outlier: 4.398A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ILE C 95 " --> pdb=" O VAL C 125 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 40 through 41 Processing sheet with id=AA9, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AB1, first strand: chain 'C' and resid 171 through 173 removed outlier: 6.821A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ILE C 317 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 248 through 249 removed outlier: 3.528A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE C 234 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU C 270 " --> pdb=" O ILE C 234 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB4, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.656A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.260A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N LEU E 67 " --> pdb=" O ILE E 361 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 121 through 141 removed outlier: 6.182A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL E 157 " --> pdb=" O LEU E 172 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 167 through 172 current: chain 'E' and resid 199 through 206 removed outlier: 5.820A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N ARG E 205 " --> pdb=" O VAL E 221 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 336 through 337 Processing sheet with id=AB7, first strand: chain 'F' and resid 42 through 43 Processing sheet with id=AB8, first strand: chain 'F' and resid 100 through 104 removed outlier: 6.559A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N ALA F 76 " --> pdb=" O THR F 359 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 332 through 334 Processing sheet with id=AC1, first strand: chain 'G' and resid 35 through 36 Processing sheet with id=AC2, first strand: chain 'G' and resid 93 through 97 removed outlier: 6.486A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.338A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA G 330 " --> pdb=" O VAL G 301 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 7.923A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 3.615A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N ALA H 76 " --> pdb=" O THR H 359 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 127 through 148 removed outlier: 6.711A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLY H 159 " --> pdb=" O LEU H 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 169 through 174 current: chain 'H' and resid 202 through 207 Processing sheet with id=AC7, first strand: chain 'H' and resid 333 through 334 Processing sheet with id=AC8, first strand: chain 'I' and resid 35 through 36 Processing sheet with id=AC9, first strand: chain 'I' and resid 93 through 97 removed outlier: 6.113A pdb=" N CYS I 94 " --> pdb=" O PHE I 300 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N ASP I 302 " --> pdb=" O CYS I 94 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N MET I 96 " --> pdb=" O ASP I 302 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N LEU I 67 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 121 through 141 removed outlier: 6.113A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N HIS I 156 " --> pdb=" O PRO I 140 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 166 through 172 current: chain 'I' and resid 200 through 206 removed outlier: 5.295A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N ARG I 205 " --> pdb=" O VAL I 221 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 336 through 337 Processing sheet with id=AD3, first strand: chain 'J' and resid 42 through 43 Processing sheet with id=AD4, first strand: chain 'J' and resid 100 through 104 removed outlier: 6.379A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA J 327 " --> pdb=" O ILE J 298 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY J 77 " --> pdb=" O THR J 328 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.655A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLY J 159 " --> pdb=" O LEU J 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 169 through 174 current: chain 'J' and resid 201 through 207 Processing sheet with id=AD6, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AD7, first strand: chain 'Q' and resid 42 through 43 removed outlier: 6.975A pdb=" N ARG Q 42 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Q' and resid 77 through 78 Processing sheet with id=AD9, first strand: chain 'Q' and resid 100 through 102 removed outlier: 6.924A pdb=" N THR Q 101 " --> pdb=" O TYR V 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.366A pdb=" N ARG S 42 " --> pdb=" O ILE T 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'S' and resid 77 through 78 Processing sheet with id=AE3, first strand: chain 'S' and resid 100 through 102 removed outlier: 7.005A pdb=" N THR S 101 " --> pdb=" O TYR X 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'U' and resid 83 through 84 removed outlier: 6.960A pdb=" N ARG U 83 " --> pdb=" O VAL V 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'U' and resid 118 through 119 Processing sheet with id=AE6, first strand: chain 'W' and resid 83 through 84 removed outlier: 6.813A pdb=" N ARG W 83 " --> pdb=" O VAL X 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'W' and resid 118 through 119 1806 hydrogen bonds defined for protein. 5220 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 351 hydrogen bonds 702 hydrogen bond angles 0 basepair planarities 135 basepair parallelities 224 stacking parallelities Total time for adding SS restraints: 10.26 Time building geometry restraints manager: 3.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 14031 1.36 - 1.51: 12507 1.51 - 1.66: 17385 1.66 - 1.80: 166 1.80 - 1.95: 127 Bond restraints: 44216 Sorted by residual: bond pdb=" O3B AGS A3301 " pdb=" PB AGS A3301 " ideal model delta sigma weight residual 1.673 1.578 0.095 2.00e-02 2.50e+03 2.28e+01 bond pdb=" O3B AGS C 401 " pdb=" PB AGS C 401 " ideal model delta sigma weight residual 1.673 1.578 0.095 2.00e-02 2.50e+03 2.25e+01 bond pdb=" O3A AGS A3301 " pdb=" PA AGS A3301 " ideal model delta sigma weight residual 1.664 1.574 0.090 2.00e-02 2.50e+03 2.04e+01 bond pdb=" O3A AGS C 401 " pdb=" PA AGS C 401 " ideal model delta sigma weight residual 1.664 1.578 0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C3' DT Z -24 " pdb=" C2' DT Z -24 " ideal model delta sigma weight residual 1.516 1.547 -0.031 8.00e-03 1.56e+04 1.53e+01 ... (remaining 44211 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.29: 60128 2.29 - 4.59: 666 4.59 - 6.88: 65 6.88 - 9.17: 6 9.17 - 11.47: 6 Bond angle restraints: 60871 Sorted by residual: angle pdb=" O4' DC Y 18 " pdb=" C1' DC Y 18 " pdb=" N1 DC Y 18 " ideal model delta sigma weight residual 108.00 113.11 -5.11 7.00e-01 2.04e+00 5.32e+01 angle pdb=" O5' DC Z -25 " pdb=" C5' DC Z -25 " pdb=" C4' DC Z -25 " ideal model delta sigma weight residual 109.40 113.58 -4.18 8.00e-01 1.56e+00 2.74e+01 angle pdb=" O4' DC Z -26 " pdb=" C1' DC Z -26 " pdb=" N1 DC Z -26 " ideal model delta sigma weight residual 108.00 111.51 -3.51 7.00e-01 2.04e+00 2.51e+01 angle pdb=" O4' DT Y 14 " pdb=" C4' DT Y 14 " pdb=" C3' DT Y 14 " ideal model delta sigma weight residual 106.00 103.11 2.89 6.00e-01 2.78e+00 2.32e+01 angle pdb=" O4' DC Y 19 " pdb=" C1' DC Y 19 " pdb=" N1 DC Y 19 " ideal model delta sigma weight residual 108.00 111.26 -3.26 7.00e-01 2.04e+00 2.18e+01 ... (remaining 60866 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.55: 24716 34.55 - 69.11: 1547 69.11 - 103.66: 77 103.66 - 138.21: 4 138.21 - 172.76: 6 Dihedral angle restraints: 26350 sinusoidal: 12739 harmonic: 13611 Sorted by residual: dihedral pdb=" C5' ADP H 501 " pdb=" O5' ADP H 501 " pdb=" PA ADP H 501 " pdb=" O2A ADP H 501 " ideal model delta sinusoidal sigma weight residual 300.00 169.95 130.05 1 2.00e+01 2.50e-03 3.94e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual -60.00 -179.00 119.00 1 2.00e+01 2.50e-03 3.56e+01 dihedral pdb=" O2A ADP E 501 " pdb=" O3A ADP E 501 " pdb=" PA ADP E 501 " pdb=" PB ADP E 501 " ideal model delta sinusoidal sigma weight residual -60.00 54.30 -114.30 1 2.00e+01 2.50e-03 3.39e+01 ... (remaining 26347 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.082: 6336 0.082 - 0.164: 593 0.164 - 0.246: 4 0.246 - 0.328: 2 0.328 - 0.409: 2 Chirality restraints: 6937 Sorted by residual: chirality pdb=" P DC Z -40 " pdb=" OP1 DC Z -40 " pdb=" OP2 DC Z -40 " pdb=" O5' DC Z -40 " both_signs ideal model delta sigma weight residual True 2.34 -2.74 -0.41 2.00e-01 2.50e+01 4.19e+00 chirality pdb=" P DA Z -41 " pdb=" OP1 DA Z -41 " pdb=" OP2 DA Z -41 " pdb=" O5' DA Z -41 " both_signs ideal model delta sigma weight residual True 2.34 -2.71 -0.38 2.00e-01 2.50e+01 3.54e+00 chirality pdb=" C3' AGS A3301 " pdb=" C2' AGS A3301 " pdb=" C4' AGS A3301 " pdb=" O3' AGS A3301 " both_signs ideal model delta sigma weight residual False -2.37 -2.66 0.28 2.00e-01 2.50e+01 2.03e+00 ... (remaining 6934 not shown) Planarity restraints: 6837 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG Y 20 " 0.015 2.00e-02 2.50e+03 1.71e-02 8.74e+00 pdb=" N9 DG Y 20 " -0.047 2.00e-02 2.50e+03 pdb=" C8 DG Y 20 " 0.031 2.00e-02 2.50e+03 pdb=" N7 DG Y 20 " -0.001 2.00e-02 2.50e+03 pdb=" C5 DG Y 20 " -0.002 2.00e-02 2.50e+03 pdb=" C6 DG Y 20 " -0.002 2.00e-02 2.50e+03 pdb=" O6 DG Y 20 " -0.001 2.00e-02 2.50e+03 pdb=" N1 DG Y 20 " 0.003 2.00e-02 2.50e+03 pdb=" C2 DG Y 20 " 0.003 2.00e-02 2.50e+03 pdb=" N2 DG Y 20 " 0.005 2.00e-02 2.50e+03 pdb=" N3 DG Y 20 " 0.002 2.00e-02 2.50e+03 pdb=" C4 DG Y 20 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 207 " -0.238 9.50e-02 1.11e+02 1.07e-01 8.72e+00 pdb=" NE ARG H 207 " 0.022 2.00e-02 2.50e+03 pdb=" CZ ARG H 207 " -0.020 2.00e-02 2.50e+03 pdb=" NH1 ARG H 207 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG H 207 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 615 " 0.227 9.50e-02 1.11e+02 1.03e-01 8.54e+00 pdb=" NE ARG A 615 " -0.022 2.00e-02 2.50e+03 pdb=" CZ ARG A 615 " 0.023 2.00e-02 2.50e+03 pdb=" NH1 ARG A 615 " -0.011 2.00e-02 2.50e+03 pdb=" NH2 ARG A 615 " -0.000 2.00e-02 2.50e+03 ... (remaining 6834 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.51: 169 2.51 - 3.11: 30434 3.11 - 3.71: 69751 3.71 - 4.30: 99140 4.30 - 4.90: 160163 Nonbonded interactions: 359657 Sorted by model distance: nonbonded pdb=" O2B AGS C 401 " pdb="MG MG C 402 " model vdw 1.916 2.170 nonbonded pdb=" OG1 THR H 84 " pdb="MG MG H 502 " model vdw 2.030 2.170 nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 2.036 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.051 2.170 nonbonded pdb="MG MG E 502 " pdb=" O2B ADP J 501 " model vdw 2.096 2.170 ... (remaining 359652 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 'E' and resid 13 through 501) selection = (chain 'G' and (resid 13 through 142 or resid 154 through 501)) selection = (chain 'I' and (resid 13 through 142 or resid 154 through 501)) } ncs_group { reference = (chain 'F' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 453)) selection = (chain 'H' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 453)) selection = (chain 'J' and resid 16 through 453) } ncs_group { reference = chain 'Q' selection = (chain 'S' and resid 15 through 110) } ncs_group { reference = chain 'R' selection = (chain 'T' and resid 33 through 124) } ncs_group { reference = chain 'U' selection = (chain 'W' and resid 45 through 134) } ncs_group { reference = chain 'V' selection = (chain 'X' and resid 24 through 102) } 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: 3.830 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.610 Check model and map are aligned: 0.100 Set scattering table: 0.110 Process input model: 45.170 Find NCS groups from input model: 0.970 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.140 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 52.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 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 0.095 44224 Z= 0.293 Angle : 0.580 11.465 60880 Z= 0.413 Chirality : 0.043 0.409 6937 Planarity : 0.005 0.107 6837 Dihedral : 19.098 172.764 17558 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.00 % Allowed : 0.52 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.76 (0.12), residues: 4651 helix: 1.88 (0.11), residues: 2304 sheet: 0.95 (0.19), residues: 685 loop : 0.38 (0.15), residues: 1662 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.001 ARG A 615 TYR 0.031 0.002 TYR C 99 PHE 0.014 0.001 PHE F 123 TRP 0.019 0.002 TRP A2140 HIS 0.011 0.001 HIS G 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00369 / 0.29 (44216) covalent geometry : angle 0.57966 / 0.41 (60871) hydrogen bonds : bond 0.13230 / 8.72 ( 2157) hydrogen bonds : angle 4.65532 / 3.36 ( 5922) metal coordination : bond 0.00981 / 0.44 ( 8) metal coordination : angle 1.78778 / 0.81 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1737 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1737 time to evaluate : 1.380 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: A 621 TYR cc_start: 0.7257 (p90) cc_final: 0.6950 (p90) REVERT: A 627 ASP cc_start: 0.8210 (t70) cc_final: 0.7931 (t70) REVERT: A 632 MET cc_start: 0.7443 (mmm) cc_final: 0.7141 (tpp) REVERT: A 635 LYS cc_start: 0.8838 (tppt) cc_final: 0.8289 (tppt) REVERT: A 649 LYS cc_start: 0.5867 (mtmm) cc_final: 0.5051 (ptpp) REVERT: A 652 GLN cc_start: 0.7745 (mt0) cc_final: 0.7536 (mt0) REVERT: A 654 ILE cc_start: 0.8656 (mt) cc_final: 0.8394 (pt) REVERT: A 663 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7927 (mt-10) REVERT: A 684 MET cc_start: 0.8003 (tpt) cc_final: 0.7762 (tpt) REVERT: A 693 PHE cc_start: 0.7680 (m-80) cc_final: 0.7464 (m-80) REVERT: A 747 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7556 (mm-30) REVERT: A 752 LYS cc_start: 0.7992 (pttp) cc_final: 0.7156 (ttpp) REVERT: A 776 THR cc_start: 0.7691 (p) cc_final: 0.7143 (p) REVERT: A 779 GLN cc_start: 0.7078 (mt0) cc_final: 0.6699 (mp10) REVERT: A 788 LEU cc_start: 0.8301 (mt) cc_final: 0.7930 (mt) REVERT: A 789 MET cc_start: 0.7924 (mmt) cc_final: 0.7430 (mmp) REVERT: A 808 SER cc_start: 0.7488 (t) cc_final: 0.7222 (p) REVERT: A 821 TYR cc_start: 0.8154 (t80) cc_final: 0.7930 (t80) REVERT: A 822 ASN cc_start: 0.8427 (t0) cc_final: 0.7809 (m-40) REVERT: A 826 VAL cc_start: 0.8914 (t) cc_final: 0.8561 (p) REVERT: A 827 LYS cc_start: 0.8699 (mtpt) cc_final: 0.7568 (mtpt) REVERT: A 833 LEU cc_start: 0.7913 (mm) cc_final: 0.7556 (mm) REVERT: A 851 LYS cc_start: 0.8633 (mmtp) cc_final: 0.8152 (mmtp) REVERT: A 852 LYS cc_start: 0.8902 (ptmt) cc_final: 0.8281 (ptmm) REVERT: A 853 TYR cc_start: 0.7713 (m-80) cc_final: 0.7263 (m-80) REVERT: A 860 ARG cc_start: 0.7201 (ptp-110) cc_final: 0.6882 (ptp-110) REVERT: A 871 ASP cc_start: 0.8078 (t0) cc_final: 0.7729 (t0) REVERT: A 899 LYS cc_start: 0.7898 (mtmt) cc_final: 0.7478 (mtmt) REVERT: A 902 ASN cc_start: 0.8272 (m-40) cc_final: 0.8053 (m-40) REVERT: A 939 GLN cc_start: 0.8211 (mm-40) cc_final: 0.7943 (mm-40) REVERT: A 942 ASP cc_start: 0.7974 (t0) cc_final: 0.7769 (t0) REVERT: A 948 LEU cc_start: 0.7843 (mt) cc_final: 0.7591 (mp) REVERT: A 961 ASP cc_start: 0.7888 (m-30) cc_final: 0.7509 (m-30) REVERT: A 971 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7223 (mtt-85) REVERT: A 1895 ARG cc_start: 0.7669 (ttp-170) cc_final: 0.7447 (ttp-170) REVERT: A 1918 TYR cc_start: 0.7892 (m-80) cc_final: 0.7657 (m-10) REVERT: A 1920 THR cc_start: 0.7899 (m) cc_final: 0.7041 (p) REVERT: A 1921 GLU cc_start: 0.7461 (mp0) cc_final: 0.7093 (mm-30) REVERT: A 1948 PHE cc_start: 0.7835 (t80) cc_final: 0.7053 (t80) REVERT: A 1963 GLN cc_start: 0.8343 (tp40) cc_final: 0.7730 (tm-30) REVERT: A 1974 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7334 (mm-30) REVERT: A 1977 ILE cc_start: 0.8404 (mt) cc_final: 0.7973 (mm) REVERT: A 1991 HIS cc_start: 0.7384 (t70) cc_final: 0.7097 (t-90) REVERT: A 2026 CYS cc_start: 0.8027 (m) cc_final: 0.7639 (m) REVERT: A 2038 ILE cc_start: 0.8110 (mt) cc_final: 0.7826 (tp) REVERT: A 2048 LEU cc_start: 0.8699 (tp) cc_final: 0.8424 (tp) REVERT: A 2052 LEU cc_start: 0.8621 (mt) cc_final: 0.8327 (mt) REVERT: A 2069 THR cc_start: 0.6664 (p) cc_final: 0.6384 (t) REVERT: A 2099 GLN cc_start: 0.8560 (tp40) cc_final: 0.8254 (tm-30) REVERT: A 2101 LEU cc_start: 0.8552 (mt) cc_final: 0.8296 (mm) REVERT: A 2102 MET cc_start: 0.7995 (mmt) cc_final: 0.7601 (mmt) REVERT: A 2104 ARG cc_start: 0.8153 (ttp80) cc_final: 0.7842 (mtp85) REVERT: A 2117 SER cc_start: 0.6584 (t) cc_final: 0.6083 (p) REVERT: A 2131 ASP cc_start: 0.8558 (p0) cc_final: 0.8251 (p0) REVERT: A 2145 ASP cc_start: 0.7869 (m-30) cc_final: 0.7054 (m-30) REVERT: A 2149 GLN cc_start: 0.7600 (mt0) cc_final: 0.7266 (mp10) REVERT: A 2168 SER cc_start: 0.8082 (m) cc_final: 0.7254 (t) REVERT: A 2173 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7195 (mm-30) REVERT: B 133 MET cc_start: 0.6085 (mmt) cc_final: 0.5673 (mmt) REVERT: B 170 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7039 (mt-10) REVERT: C 48 ILE cc_start: 0.7937 (tp) cc_final: 0.7624 (mt) REVERT: C 193 LEU cc_start: 0.7702 (pt) cc_final: 0.7501 (mt) REVERT: C 195 VAL cc_start: 0.8432 (m) cc_final: 0.8161 (t) REVERT: C 200 HIS cc_start: 0.8289 (t70) cc_final: 0.8021 (t70) REVERT: C 224 LYS cc_start: 0.8531 (tttt) cc_final: 0.8292 (tttt) REVERT: C 255 MET cc_start: 0.5367 (ttm) cc_final: 0.3807 (ttm) REVERT: C 266 GLN cc_start: 0.7329 (tp-100) cc_final: 0.6994 (tp-100) REVERT: C 270 LEU cc_start: 0.7647 (mt) cc_final: 0.7372 (mt) REVERT: C 274 ARG cc_start: 0.7911 (mtp180) cc_final: 0.7544 (mtp180) REVERT: C 290 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7739 (mm-40) REVERT: C 302 ILE cc_start: 0.8180 (mt) cc_final: 0.7893 (mm) REVERT: C 310 GLN cc_start: 0.8630 (mt0) cc_final: 0.8139 (mt0) REVERT: C 315 LYS cc_start: 0.8045 (mtpp) cc_final: 0.7825 (mtpp) REVERT: C 318 VAL cc_start: 0.8431 (t) cc_final: 0.8171 (m) REVERT: C 344 ASP cc_start: 0.7722 (m-30) cc_final: 0.7399 (p0) REVERT: C 357 THR cc_start: 0.7618 (p) cc_final: 0.7385 (p) REVERT: C 358 TYR cc_start: 0.7789 (t80) cc_final: 0.7070 (t80) REVERT: C 366 ILE cc_start: 0.8279 (tt) cc_final: 0.8073 (tp) REVERT: C 372 PHE cc_start: 0.6572 (t80) cc_final: 0.6154 (t80) REVERT: C 374 ASP cc_start: 0.7510 (m-30) cc_final: 0.7084 (m-30) REVERT: C 375 MET cc_start: 0.7474 (mtt) cc_final: 0.7116 (mtt) REVERT: C 381 ASP cc_start: 0.7943 (t0) cc_final: 0.7741 (t0) REVERT: C 382 TYR cc_start: 0.7239 (t80) cc_final: 0.7002 (t80) REVERT: D 25 GLN cc_start: 0.8729 (tp40) cc_final: 0.8092 (tp40) REVERT: D 29 ASN cc_start: 0.8130 (m-40) cc_final: 0.7857 (m-40) REVERT: D 101 TYR cc_start: 0.7891 (t80) cc_final: 0.7656 (t80) REVERT: E 17 SER cc_start: 0.8410 (m) cc_final: 0.7702 (t) REVERT: E 43 GLU cc_start: 0.7456 (mp0) cc_final: 0.6637 (mp0) REVERT: E 94 CYS cc_start: 0.8081 (t) cc_final: 0.7519 (p) REVERT: E 100 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7767 (mt-10) REVERT: E 114 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7468 (mt-10) REVERT: E 118 ARG cc_start: 0.7325 (mtp85) cc_final: 0.7107 (tpp80) REVERT: E 125 LYS cc_start: 0.7833 (mttt) cc_final: 0.7357 (mtmm) REVERT: E 126 GLU cc_start: 0.7787 (tt0) cc_final: 0.7384 (tt0) REVERT: E 127 THR cc_start: 0.8346 (m) cc_final: 0.7442 (p) REVERT: E 128 LYS cc_start: 0.8083 (mmtt) cc_final: 0.7581 (mmmt) REVERT: E 132 GLU cc_start: 0.7749 (tt0) cc_final: 0.7175 (tt0) REVERT: E 134 GLU cc_start: 0.7960 (tt0) cc_final: 0.7438 (tt0) REVERT: E 137 GLU cc_start: 0.7109 (tt0) cc_final: 0.6892 (tm-30) REVERT: E 138 LEU cc_start: 0.8000 (tp) cc_final: 0.7740 (tt) REVERT: E 158 ILE cc_start: 0.7699 (mt) cc_final: 0.7462 (mm) REVERT: E 168 LYS cc_start: 0.7994 (ttmt) cc_final: 0.7481 (mmmm) REVERT: E 177 PHE cc_start: 0.8162 (t80) cc_final: 0.7920 (t80) REVERT: E 180 LEU cc_start: 0.8136 (mt) cc_final: 0.7785 (mm) REVERT: E 183 GLU cc_start: 0.6931 (mm-30) cc_final: 0.6510 (mm-30) REVERT: E 186 GLU cc_start: 0.7483 (mt-10) cc_final: 0.7217 (mt-10) REVERT: E 189 ASP cc_start: 0.7745 (m-30) cc_final: 0.7231 (m-30) REVERT: E 206 CYS cc_start: 0.8140 (t) cc_final: 0.7382 (t) REVERT: E 209 TYR cc_start: 0.8175 (m-80) cc_final: 0.7499 (m-80) REVERT: E 231 LYS cc_start: 0.8398 (mttp) cc_final: 0.8036 (mttp) REVERT: E 232 LYS cc_start: 0.8132 (tptt) cc_final: 0.7860 (tptt) REVERT: E 245 VAL cc_start: 0.8052 (t) cc_final: 0.7751 (m) REVERT: E 287 ILE cc_start: 0.7625 (mt) cc_final: 0.7335 (mm) REVERT: E 299 LEU cc_start: 0.8057 (tp) cc_final: 0.7475 (tp) REVERT: E 302 ASP cc_start: 0.6050 (t0) cc_final: 0.5704 (t0) REVERT: E 306 MET cc_start: 0.7724 (mmp) cc_final: 0.7410 (mmp) REVERT: E 310 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6880 (mt-10) REVERT: E 362 ARG cc_start: 0.7679 (ttt-90) cc_final: 0.6925 (ttp-170) REVERT: E 364 MET cc_start: 0.7898 (mtm) cc_final: 0.7381 (mtp) REVERT: E 372 LYS cc_start: 0.8751 (mtpt) cc_final: 0.8451 (mtpt) REVERT: E 384 ILE cc_start: 0.8385 (mt) cc_final: 0.8001 (mm) REVERT: E 393 HIS cc_start: 0.8200 (t70) cc_final: 0.7120 (t70) REVERT: E 418 LYS cc_start: 0.8092 (ttmm) cc_final: 0.7838 (ttmm) REVERT: E 429 HIS cc_start: 0.8204 (m170) cc_final: 0.7365 (m90) REVERT: E 431 GLU cc_start: 0.7308 (mt-10) cc_final: 0.7103 (mm-30) REVERT: E 439 ASP cc_start: 0.6907 (p0) cc_final: 0.6421 (p0) REVERT: E 445 LYS cc_start: 0.7652 (mmtp) cc_final: 0.7389 (mmtp) REVERT: F 18 ARG cc_start: 0.8172 (mmm-85) cc_final: 0.7571 (mtp85) REVERT: F 20 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7814 (mt-10) REVERT: F 38 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7790 (mm-30) REVERT: F 46 MET cc_start: 0.7248 (mmm) cc_final: 0.6879 (tpp) REVERT: F 61 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7601 (mm-30) REVERT: F 107 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6841 (mt-10) REVERT: F 115 LYS cc_start: 0.7843 (mtmt) cc_final: 0.7582 (ptpt) REVERT: F 117 GLU cc_start: 0.7002 (tp30) cc_final: 0.6559 (tp30) REVERT: F 121 GLN cc_start: 0.8424 (mt0) cc_final: 0.7908 (mt0) REVERT: F 131 ILE cc_start: 0.8478 (mt) cc_final: 0.8093 (mm) REVERT: F 162 THR cc_start: 0.6998 (m) cc_final: 0.6463 (p) REVERT: F 168 MET cc_start: 0.6696 (mtp) cc_final: 0.6258 (mtp) REVERT: F 171 ILE cc_start: 0.8498 (mt) cc_final: 0.8261 (mm) REVERT: F 178 MET cc_start: 0.7809 (tpp) cc_final: 0.7530 (tpp) REVERT: F 180 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7532 (mm-30) REVERT: F 184 LYS cc_start: 0.8181 (mmtm) cc_final: 0.7834 (mmtm) REVERT: F 188 GLN cc_start: 0.7180 (mt0) cc_final: 0.6549 (pt0) REVERT: F 207 ARG cc_start: 0.6568 (mtp85) cc_final: 0.6144 (ttm-80) REVERT: F 216 ASP cc_start: 0.6946 (m-30) cc_final: 0.6401 (m-30) REVERT: F 232 LEU cc_start: 0.7825 (mt) cc_final: 0.7560 (mt) REVERT: F 236 LYS cc_start: 0.8263 (mmtp) cc_final: 0.8058 (mmtp) REVERT: F 258 LEU cc_start: 0.7980 (mt) cc_final: 0.7612 (mt) REVERT: F 267 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7161 (mt-10) REVERT: F 279 LYS cc_start: 0.7977 (tppp) cc_final: 0.7776 (tptp) REVERT: F 325 ILE cc_start: 0.8294 (mt) cc_final: 0.8088 (mm) REVERT: F 330 ARG cc_start: 0.7594 (mmt-90) cc_final: 0.7242 (mmm-85) REVERT: F 341 GLN cc_start: 0.7804 (mm-40) cc_final: 0.7227 (mt0) REVERT: F 365 LYS cc_start: 0.7849 (pttt) cc_final: 0.7592 (pttt) REVERT: F 382 MET cc_start: 0.7516 (ttm) cc_final: 0.7273 (mtm) REVERT: F 384 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6838 (mm-30) REVERT: F 387 TYR cc_start: 0.8168 (m-80) cc_final: 0.7939 (m-80) REVERT: F 388 THR cc_start: 0.8035 (m) cc_final: 0.7780 (p) REVERT: F 389 VAL cc_start: 0.7805 (t) cc_final: 0.7266 (p) REVERT: F 391 THR cc_start: 0.8078 (m) cc_final: 0.7623 (p) REVERT: F 420 GLU cc_start: 0.7841 (tt0) cc_final: 0.7215 (tt0) REVERT: F 422 GLN cc_start: 0.7520 (mm-40) cc_final: 0.7100 (mm-40) REVERT: F 434 LEU cc_start: 0.7720 (mp) cc_final: 0.7348 (mp) REVERT: F 435 ASP cc_start: 0.7671 (p0) cc_final: 0.7156 (p0) REVERT: F 437 SER cc_start: 0.8119 (m) cc_final: 0.7823 (p) REVERT: F 444 LYS cc_start: 0.8006 (mmtp) cc_final: 0.7729 (mttm) REVERT: G 40 VAL cc_start: 0.8294 (t) cc_final: 0.8089 (m) REVERT: G 57 LYS cc_start: 0.8154 (mttt) cc_final: 0.7902 (mmtp) REVERT: G 60 LYS cc_start: 0.8354 (ptmt) cc_final: 0.7637 (ptmt) REVERT: G 76 LYS cc_start: 0.7779 (mtmm) cc_final: 0.7536 (mtmm) REVERT: G 79 LEU cc_start: 0.8002 (mt) cc_final: 0.7685 (mt) REVERT: G 85 GLN cc_start: 0.8470 (mm110) cc_final: 0.8179 (mm-40) REVERT: G 89 SER cc_start: 0.8131 (m) cc_final: 0.7913 (p) REVERT: G 96 MET cc_start: 0.7923 (ttt) cc_final: 0.7606 (ttt) REVERT: G 107 LYS cc_start: 0.8317 (pttt) cc_final: 0.7922 (pttt) REVERT: G 110 GLU cc_start: 0.7742 (tp30) cc_final: 0.7364 (tp30) REVERT: G 114 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7445 (mt-10) REVERT: G 124 ILE cc_start: 0.8663 (mt) cc_final: 0.8413 (mm) REVERT: G 126 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7298 (mt-10) REVERT: G 128 LYS cc_start: 0.8078 (tttt) cc_final: 0.7676 (tttm) REVERT: G 135 VAL cc_start: 0.8362 (t) cc_final: 0.8005 (t) REVERT: G 138 LEU cc_start: 0.8256 (tp) cc_final: 0.8016 (tp) REVERT: G 153 THR cc_start: 0.8106 (t) cc_final: 0.7766 (p) REVERT: G 157 VAL cc_start: 0.8109 (t) cc_final: 0.7832 (p) REVERT: G 183 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7696 (mm-30) REVERT: G 186 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6848 (mt-10) REVERT: G 189 ASP cc_start: 0.8229 (m-30) cc_final: 0.7914 (m-30) REVERT: G 190 VAL cc_start: 0.8504 (t) cc_final: 0.8282 (p) REVERT: G 194 GLU cc_start: 0.6990 (tp30) cc_final: 0.6303 (tp30) REVERT: G 202 ARG cc_start: 0.7778 (ttt-90) cc_final: 0.7534 (ttt-90) REVERT: G 203 GLN cc_start: 0.7642 (pt0) cc_final: 0.7367 (pt0) REVERT: G 206 CYS cc_start: 0.8693 (t) cc_final: 0.8052 (p) REVERT: G 212 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7624 (mm-30) REVERT: G 219 GLU cc_start: 0.7259 (tp30) cc_final: 0.6495 (tp30) REVERT: G 225 LYS cc_start: 0.8264 (mmpt) cc_final: 0.8029 (mmpt) REVERT: G 229 HIS cc_start: 0.8420 (t-90) cc_final: 0.8140 (t-90) REVERT: G 232 LYS cc_start: 0.8636 (mttt) cc_final: 0.8110 (mtmm) REVERT: G 244 ASP cc_start: 0.7765 (m-30) cc_final: 0.7251 (m-30) REVERT: G 249 ARG cc_start: 0.7990 (ttt-90) cc_final: 0.7460 (ttt-90) REVERT: G 254 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7745 (mm110) REVERT: G 260 MET cc_start: 0.7859 (mmt) cc_final: 0.7562 (ttt) REVERT: G 265 LYS cc_start: 0.7629 (ttpt) cc_final: 0.7391 (ttpp) REVERT: G 274 LYS cc_start: 0.8348 (tttp) cc_final: 0.8059 (ttmm) REVERT: G 281 LYS cc_start: 0.8374 (mtpp) cc_final: 0.7991 (mmmm) REVERT: G 295 VAL cc_start: 0.8452 (t) cc_final: 0.8100 (m) REVERT: G 306 MET cc_start: 0.8122 (mmp) cc_final: 0.7454 (tpp) REVERT: G 309 ILE cc_start: 0.8620 (tp) cc_final: 0.8256 (tt) REVERT: G 314 TYR cc_start: 0.8271 (t80) cc_final: 0.7996 (t80) REVERT: G 323 ILE cc_start: 0.8150 (mt) cc_final: 0.7884 (mt) REVERT: G 326 ILE cc_start: 0.8105 (mt) cc_final: 0.7760 (tt) REVERT: G 333 ARG cc_start: 0.8392 (mmt-90) cc_final: 0.8116 (mmt-90) REVERT: G 346 SER cc_start: 0.8268 (m) cc_final: 0.8026 (p) REVERT: G 369 GLN cc_start: 0.8185 (mp-120) cc_final: 0.7458 (tp40) REVERT: G 370 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7447 (mt-10) REVERT: G 372 LYS cc_start: 0.8267 (ttmt) cc_final: 0.7968 (ttpp) REVERT: G 374 ILE cc_start: 0.8124 (mt) cc_final: 0.7856 (mt) REVERT: G 378 ARG cc_start: 0.7787 (mmm160) cc_final: 0.6829 (mmm160) REVERT: G 381 THR cc_start: 0.8299 (m) cc_final: 0.7981 (p) REVERT: G 382 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7096 (mt-10) REVERT: G 415 LEU cc_start: 0.8035 (mt) cc_final: 0.7826 (mt) REVERT: G 431 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7625 (mt-10) REVERT: G 439 ASP cc_start: 0.7693 (p0) cc_final: 0.7361 (p0) REVERT: G 441 LYS cc_start: 0.8261 (mttt) cc_final: 0.7954 (mttp) REVERT: G 445 LYS cc_start: 0.8128 (mttm) cc_final: 0.7788 (mttm) REVERT: H 19 ILE cc_start: 0.8052 (tt) cc_final: 0.7629 (tp) REVERT: H 38 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7802 (mm-30) REVERT: H 46 MET cc_start: 0.8131 (mtp) cc_final: 0.7690 (mtp) REVERT: H 53 ARG cc_start: 0.7924 (mtp180) cc_final: 0.7671 (mtp180) REVERT: H 61 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7264 (mm-30) REVERT: H 98 THR cc_start: 0.8098 (m) cc_final: 0.7723 (p) REVERT: H 113 MET cc_start: 0.7397 (ptt) cc_final: 0.7150 (ptp) REVERT: H 130 ARG cc_start: 0.8452 (ttp80) cc_final: 0.8153 (ttp80) REVERT: H 132 LYS cc_start: 0.8085 (ttmm) cc_final: 0.7844 (ttmm) REVERT: H 133 GLU cc_start: 0.8010 (tt0) cc_final: 0.7457 (tt0) REVERT: H 135 THR cc_start: 0.8046 (m) cc_final: 0.7843 (t) REVERT: H 141 GLU cc_start: 0.8069 (tt0) cc_final: 0.7851 (tt0) REVERT: H 160 LYS cc_start: 0.8209 (mttt) cc_final: 0.7979 (mttt) REVERT: H 162 THR cc_start: 0.8232 (m) cc_final: 0.7535 (p) REVERT: H 167 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7449 (mt-10) REVERT: H 169 GLU cc_start: 0.7763 (tt0) cc_final: 0.7337 (tt0) REVERT: H 177 LYS cc_start: 0.8210 (ptpt) cc_final: 0.7612 (ptpt) REVERT: H 191 ASP cc_start: 0.8169 (m-30) cc_final: 0.7618 (m-30) REVERT: H 197 LYS cc_start: 0.8647 (mtpt) cc_final: 0.8390 (ttmm) REVERT: H 237 GLU cc_start: 0.8050 (tt0) cc_final: 0.7731 (tt0) REVERT: H 246 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7394 (mt-10) REVERT: H 249 VAL cc_start: 0.8319 (t) cc_final: 0.8072 (m) REVERT: H 274 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7934 (mt-10) REVERT: H 275 GLN cc_start: 0.8113 (mm110) cc_final: 0.7912 (mm110) REVERT: H 277 ASN cc_start: 0.7936 (m-40) cc_final: 0.7483 (m-40) REVERT: H 282 GLU cc_start: 0.7742 (tt0) cc_final: 0.7350 (tt0) REVERT: H 290 GLU cc_start: 0.8341 (tt0) cc_final: 0.7574 (tt0) REVERT: H 291 ILE cc_start: 0.8758 (mm) cc_final: 0.8555 (mm) REVERT: H 307 GLU cc_start: 0.7772 (mm-30) cc_final: 0.6915 (mm-30) REVERT: H 332 ILE cc_start: 0.8372 (mt) cc_final: 0.8097 (tt) REVERT: H 342 SER cc_start: 0.7551 (m) cc_final: 0.7061 (t) REVERT: H 364 GLU cc_start: 0.8304 (tt0) cc_final: 0.7986 (tt0) REVERT: H 369 GLN cc_start: 0.8156 (tp-100) cc_final: 0.7688 (mm-40) REVERT: H 376 GLU cc_start: 0.7019 (tp30) cc_final: 0.6656 (tp30) REVERT: H 380 VAL cc_start: 0.8586 (t) cc_final: 0.8248 (m) REVERT: H 385 ASP cc_start: 0.8240 (m-30) cc_final: 0.7777 (m-30) REVERT: H 404 GLN cc_start: 0.7679 (mt0) cc_final: 0.7478 (mt0) REVERT: H 416 ARG cc_start: 0.8010 (ptt90) cc_final: 0.7737 (ptt-90) REVERT: H 422 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7679 (mm110) REVERT: H 441 GLN cc_start: 0.8139 (mt0) cc_final: 0.7676 (mt0) REVERT: H 445 GLU cc_start: 0.7868 (mt-10) cc_final: 0.7444 (mt-10) REVERT: I 17 SER cc_start: 0.8290 (m) cc_final: 0.7516 (t) REVERT: I 21 VAL cc_start: 0.7850 (t) cc_final: 0.7490 (m) REVERT: I 22 LYS cc_start: 0.7189 (mmtt) cc_final: 0.6918 (mmtt) REVERT: I 26 LEU cc_start: 0.8421 (mt) cc_final: 0.7909 (mt) REVERT: I 33 LYS cc_start: 0.7910 (mttt) cc_final: 0.7396 (mttm) REVERT: I 44 ASN cc_start: 0.7963 (t0) cc_final: 0.7755 (t0) REVERT: I 54 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7534 (mm-30) REVERT: I 55 LEU cc_start: 0.7916 (tp) cc_final: 0.7662 (tt) REVERT: I 61 MET cc_start: 0.7315 (mmm) cc_final: 0.6947 (tpt) REVERT: I 79 LEU cc_start: 0.8561 (mt) cc_final: 0.8291 (mm) REVERT: I 89 SER cc_start: 0.8374 (m) cc_final: 0.8069 (t) REVERT: I 90 LYS cc_start: 0.8331 (pttt) cc_final: 0.8023 (pttt) REVERT: I 114 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7128 (mt-10) REVERT: I 118 ARG cc_start: 0.6885 (mtt90) cc_final: 0.6373 (mtt90) REVERT: I 125 LYS cc_start: 0.7732 (ttpp) cc_final: 0.7459 (ttpp) REVERT: I 137 GLU cc_start: 0.7916 (tt0) cc_final: 0.7298 (tp30) REVERT: I 138 LEU cc_start: 0.8579 (tp) cc_final: 0.8186 (tp) REVERT: I 154 ILE cc_start: 0.8329 (mt) cc_final: 0.8055 (mm) REVERT: I 157 VAL cc_start: 0.8622 (t) cc_final: 0.8291 (m) REVERT: I 158 ILE cc_start: 0.8492 (mm) cc_final: 0.8188 (mt) REVERT: I 167 THR cc_start: 0.7854 (m) cc_final: 0.7565 (p) REVERT: I 168 LYS cc_start: 0.8002 (tttp) cc_final: 0.7633 (mtpp) REVERT: I 176 ILE cc_start: 0.8243 (mt) cc_final: 0.7816 (mm) REVERT: I 183 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7424 (mm-30) REVERT: I 186 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7031 (mm-30) REVERT: I 189 ASP cc_start: 0.7948 (m-30) cc_final: 0.7707 (m-30) REVERT: I 196 ASN cc_start: 0.8318 (p0) cc_final: 0.7935 (p0) REVERT: I 201 LYS cc_start: 0.7566 (ttmt) cc_final: 0.7245 (ttmm) REVERT: I 212 GLU cc_start: 0.7729 (pt0) cc_final: 0.7399 (pt0) REVERT: I 215 LEU cc_start: 0.8172 (tp) cc_final: 0.7915 (mt) REVERT: I 225 LYS cc_start: 0.8427 (mtpt) cc_final: 0.8084 (mtpt) REVERT: I 231 LYS cc_start: 0.8526 (mttt) cc_final: 0.8251 (mttt) REVERT: I 232 LYS cc_start: 0.8182 (tttp) cc_final: 0.7830 (tttp) REVERT: I 258 SER cc_start: 0.8599 (m) cc_final: 0.8289 (p) REVERT: I 259 MET cc_start: 0.8464 (mtp) cc_final: 0.8256 (mtp) REVERT: I 260 MET cc_start: 0.7973 (mtp) cc_final: 0.7438 (mtp) REVERT: I 271 ILE cc_start: 0.8241 (mt) cc_final: 0.8007 (mp) REVERT: I 278 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7601 (mm-30) REVERT: I 279 ILE cc_start: 0.8319 (mt) cc_final: 0.7914 (mm) REVERT: I 281 LYS cc_start: 0.8053 (mttt) cc_final: 0.7803 (mttp) REVERT: I 293 GLU cc_start: 0.7513 (tt0) cc_final: 0.7255 (tt0) REVERT: I 302 ASP cc_start: 0.7377 (t0) cc_final: 0.6361 (t0) REVERT: I 303 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7131 (mm-30) REVERT: I 323 ILE cc_start: 0.7721 (mt) cc_final: 0.7490 (mp) REVERT: I 331 SER cc_start: 0.8526 (t) cc_final: 0.8164 (m) REVERT: I 335 ASN cc_start: 0.7731 (t0) cc_final: 0.6912 (t0) REVERT: I 353 ASP cc_start: 0.7523 (m-30) cc_final: 0.7092 (m-30) REVERT: I 362 ARG cc_start: 0.7931 (ttp80) cc_final: 0.7724 (ttp80) REVERT: I 369 GLN cc_start: 0.7912 (mp10) cc_final: 0.7619 (mp10) REVERT: I 387 SER cc_start: 0.8410 (p) cc_final: 0.7694 (t) REVERT: I 397 ILE cc_start: 0.7788 (mt) cc_final: 0.7520 (mm) REVERT: I 399 THR cc_start: 0.8093 (m) cc_final: 0.7824 (p) REVERT: I 400 LYS cc_start: 0.8244 (mtpp) cc_final: 0.7812 (mtpp) REVERT: I 426 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7418 (mp0) REVERT: I 431 GLU cc_start: 0.7681 (mt-10) cc_final: 0.7291 (mt-10) REVERT: I 432 GLU cc_start: 0.7900 (tt0) cc_final: 0.7434 (tp30) REVERT: I 435 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7830 (mm-30) REVERT: I 455 MET cc_start: 0.4393 (mmm) cc_final: 0.4158 (mmm) REVERT: J 40 ARG cc_start: 0.7398 (mtt90) cc_final: 0.7024 (mtt90) REVERT: J 46 MET cc_start: 0.7800 (mmt) cc_final: 0.7117 (mmt) REVERT: J 88 MET cc_start: 0.7849 (mmp) cc_final: 0.7410 (mmm) REVERT: J 113 MET cc_start: 0.8527 (ptt) cc_final: 0.8191 (ptp) REVERT: J 125 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7280 (mtt-85) REVERT: J 133 GLU cc_start: 0.7675 (pt0) cc_final: 0.7376 (pt0) REVERT: J 138 ILE cc_start: 0.7689 (mt) cc_final: 0.7426 (pt) REVERT: J 144 GLU cc_start: 0.8129 (tt0) cc_final: 0.7702 (tt0) REVERT: J 164 LYS cc_start: 0.8440 (pttt) cc_final: 0.8005 (ttpp) REVERT: J 167 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6951 (mt-10) REVERT: J 169 GLU cc_start: 0.7428 (tt0) cc_final: 0.7127 (tt0) REVERT: J 178 MET cc_start: 0.8352 (tpp) cc_final: 0.7868 (tpp) REVERT: J 180 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7447 (mt-10) REVERT: J 183 THR cc_start: 0.8057 (m) cc_final: 0.7700 (p) REVERT: J 201 LYS cc_start: 0.7834 (tptm) cc_final: 0.7404 (tttt) REVERT: J 231 GLU cc_start: 0.6703 (mm-30) cc_final: 0.6457 (mm-30) REVERT: J 233 GLN cc_start: 0.8112 (tt0) cc_final: 0.7894 (tt0) REVERT: J 234 LYS cc_start: 0.7745 (mtpt) cc_final: 0.7320 (mtmm) REVERT: J 236 LYS cc_start: 0.7823 (mtpt) cc_final: 0.7542 (mtpt) REVERT: J 255 GLN cc_start: 0.8279 (mm110) cc_final: 0.8046 (mm110) REVERT: J 260 LEU cc_start: 0.7770 (mt) cc_final: 0.7567 (mt) REVERT: J 261 PHE cc_start: 0.7871 (m-80) cc_final: 0.7614 (m-10) REVERT: J 269 LYS cc_start: 0.8089 (mmtp) cc_final: 0.7801 (mmtp) REVERT: J 271 GLU cc_start: 0.7249 (mp0) cc_final: 0.7029 (mp0) REVERT: J 279 LYS cc_start: 0.8264 (tppt) cc_final: 0.7611 (mmmm) REVERT: J 288 LYS cc_start: 0.8422 (mttm) cc_final: 0.8004 (mtmm) REVERT: J 297 PHE cc_start: 0.7948 (t80) cc_final: 0.7605 (t80) REVERT: J 303 MET cc_start: 0.7509 (mmp) cc_final: 0.6724 (mmm) REVERT: J 314 ARG cc_start: 0.7311 (mmt180) cc_final: 0.6678 (mmp80) REVERT: J 353 ARG cc_start: 0.7686 (mtt-85) cc_final: 0.7445 (mtt90) REVERT: J 360 THR cc_start: 0.8167 (p) cc_final: 0.7919 (t) REVERT: J 361 PRO cc_start: 0.8318 (Cg_exo) cc_final: 0.7771 (Cg_endo) REVERT: J 370 ILE cc_start: 0.7841 (mt) cc_final: 0.7581 (mm) REVERT: J 393 ILE cc_start: 0.8031 (mt) cc_final: 0.7831 (mm) REVERT: J 400 ARG cc_start: 0.7250 (mtm-85) cc_final: 0.6877 (mtp180) REVERT: J 404 GLN cc_start: 0.8062 (mt0) cc_final: 0.7745 (mt0) REVERT: J 415 LYS cc_start: 0.8290 (tptt) cc_final: 0.8086 (tptp) REVERT: J 416 ARG cc_start: 0.7940 (ptt90) cc_final: 0.7301 (ptt-90) REVERT: J 420 GLU cc_start: 0.7718 (tt0) cc_final: 0.7069 (tt0) REVERT: J 422 GLN cc_start: 0.8120 (mm-40) cc_final: 0.7352 (mp10) REVERT: J 426 ILE cc_start: 0.8466 (mt) cc_final: 0.8259 (mm) REVERT: J 427 LYS cc_start: 0.7847 (mttm) cc_final: 0.7572 (mmmm) REVERT: J 446 TYR cc_start: 0.7453 (m-80) cc_final: 0.6944 (m-80) REVERT: J 451 LEU cc_start: 0.7993 (mp) cc_final: 0.7782 (mp) REVERT: Q 36 LYS cc_start: 0.8576 (mmtp) cc_final: 0.8338 (mmtp) REVERT: Q 56 GLU cc_start: 0.7741 (tt0) cc_final: 0.7477 (tt0) REVERT: Q 84 GLN cc_start: 0.8042 (tp40) cc_final: 0.7716 (tm-30) REVERT: Q 91 GLU cc_start: 0.8325 (tt0) cc_final: 0.8031 (tt0) REVERT: R 45 LEU cc_start: 0.8120 (tp) cc_final: 0.7845 (tp) REVERT: R 56 SER cc_start: 0.8064 (t) cc_final: 0.7715 (p) REVERT: R 62 MET cc_start: 0.7018 (mmm) cc_final: 0.6682 (mmm) REVERT: R 76 GLU cc_start: 0.7787 (tp30) cc_final: 0.7532 (tp30) REVERT: R 79 ARG cc_start: 0.7941 (mtm-85) cc_final: 0.7276 (ttm-80) REVERT: R 80 LEU cc_start: 0.8479 (mt) cc_final: 0.8275 (mt) REVERT: R 84 ASN cc_start: 0.8686 (m-40) cc_final: 0.8163 (m110) REVERT: R 85 LYS cc_start: 0.8649 (mttp) cc_final: 0.8408 (mtmm) REVERT: R 92 ARG cc_start: 0.8290 (mtp85) cc_final: 0.8018 (mtp85) REVERT: R 100 LEU cc_start: 0.8645 (mt) cc_final: 0.8314 (mt) REVERT: R 109 HIS cc_start: 0.8190 (m-70) cc_final: 0.7578 (m90) REVERT: R 113 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7755 (mm-30) REVERT: S 39 TYR cc_start: 0.8464 (m-80) cc_final: 0.8182 (m-80) REVERT: S 50 TYR cc_start: 0.8403 (t80) cc_final: 0.8126 (t80) REVERT: S 54 VAL cc_start: 0.8874 (t) cc_final: 0.8578 (m) REVERT: S 79 ILE cc_start: 0.8134 (pt) cc_final: 0.7769 (pt) REVERT: S 82 HIS cc_start: 0.7706 (m170) cc_final: 0.7475 (m-70) REVERT: S 95 LYS cc_start: 0.8430 (ttmt) cc_final: 0.8183 (ttmt) REVERT: S 102 ILE cc_start: 0.8891 (mt) cc_final: 0.8641 (mm) REVERT: S 116 LEU cc_start: 0.8642 (mt) cc_final: 0.8441 (mt) REVERT: T 37 TYR cc_start: 0.8837 (m-80) cc_final: 0.8629 (m-80) REVERT: T 43 LYS cc_start: 0.8873 (mttt) cc_final: 0.8507 (mttp) REVERT: T 45 LEU cc_start: 0.8541 (tp) cc_final: 0.8307 (tp) REVERT: T 49 HIS cc_start: 0.8438 (m90) cc_final: 0.8154 (m170) REVERT: T 59 MET cc_start: 0.8586 (tpp) cc_final: 0.8218 (tpp) REVERT: T 61 ILE cc_start: 0.8694 (mt) cc_final: 0.8491 (mt) REVERT: T 63 ASN cc_start: 0.8637 (t0) cc_final: 0.8414 (t0) REVERT: T 70 PHE cc_start: 0.8469 (t80) cc_final: 0.8104 (t80) REVERT: T 79 ARG cc_start: 0.8164 (mtm110) cc_final: 0.7819 (ttm-80) REVERT: T 85 LYS cc_start: 0.8626 (mttm) cc_final: 0.8363 (mttm) REVERT: T 95 GLN cc_start: 0.8795 (tt0) cc_final: 0.8482 (tt0) REVERT: T 98 VAL cc_start: 0.8671 (t) cc_final: 0.8458 (p) REVERT: T 108 LYS cc_start: 0.7885 (mtmm) cc_final: 0.7669 (mtmm) REVERT: T 111 VAL cc_start: 0.8284 (t) cc_final: 0.8060 (t) REVERT: T 120 LYS cc_start: 0.8231 (tttp) cc_final: 0.7897 (ttmm) REVERT: U 73 GLU cc_start: 0.8174 (tt0) cc_final: 0.7974 (tt0) REVERT: U 112 ILE cc_start: 0.8593 (mt) cc_final: 0.8367 (mt) REVERT: U 124 ILE cc_start: 0.8483 (mt) cc_final: 0.8154 (mm) REVERT: U 126 LEU cc_start: 0.8362 (tp) cc_final: 0.8011 (tp) REVERT: U 131 ARG cc_start: 0.7877 (ttm170) cc_final: 0.7628 (mtp85) REVERT: V 70 VAL cc_start: 0.8556 (t) cc_final: 0.8317 (m) REVERT: W 41 TYR cc_start: 0.8011 (m-80) cc_final: 0.7402 (m-10) REVERT: W 70 LEU cc_start: 0.9133 (tp) cc_final: 0.8923 (tp) REVERT: W 72 ARG cc_start: 0.8500 (mtm180) cc_final: 0.8279 (ttm-80) REVERT: W 74 ILE cc_start: 0.8680 (mt) cc_final: 0.8477 (mt) REVERT: W 90 MET cc_start: 0.8228 (mmm) cc_final: 0.7999 (mmm) REVERT: W 96 SER cc_start: 0.8456 (p) cc_final: 0.8238 (m) REVERT: W 108 ASN cc_start: 0.8300 (t0) cc_final: 0.8081 (t0) REVERT: W 109 LEU cc_start: 0.8458 (mt) cc_final: 0.7965 (mt) REVERT: W 128 ARG cc_start: 0.8431 (mtp180) cc_final: 0.8161 (mtp-110) REVERT: X 30 THR cc_start: 0.8251 (m) cc_final: 0.7875 (p) REVERT: X 58 LEU cc_start: 0.8129 (tp) cc_final: 0.7731 (tp) REVERT: X 66 ILE cc_start: 0.8675 (mt) cc_final: 0.8452 (mm) REVERT: X 77 LYS cc_start: 0.8737 (mtmm) cc_final: 0.8318 (mtmm) REVERT: X 84 MET cc_start: 0.8427 (tpt) cc_final: 0.8077 (tpp) REVERT: X 85 ASP cc_start: 0.8264 (m-30) cc_final: 0.8038 (m-30) REVERT: X 88 TYR cc_start: 0.8224 (m-10) cc_final: 0.7893 (m-80) outliers start: 0 outliers final: 0 residues processed: 1737 average time/residue: 0.3030 time to fit residues: 822.3366 Evaluate side-chains 1498 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1498 time to evaluate : 1.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 432 optimal weight: 5.9990 chunk 197 optimal weight: 5.9990 chunk 388 optimal weight: 2.9990 chunk 455 optimal weight: 1.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 2.9990 chunk 132 optimal weight: 0.5980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 0.7980 chunk 207 optimal weight: 0.7980 chunk 470 optimal weight: 10.0000 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 766 ASN A1896 GLN A2003 GLN A2007 GLN A2153 HIS B 200 GLN E 115 ASN E 289 GLN E 408 GLN F 44 GLN F 240 HIS F 245 HIS F 277 ASN ** G 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN H 422 GLN I 392 ASN J 49 GLN J 121 GLN J 275 GLN S 24 GLN T 47 GLN T 84 ASN U 108 ASN ** V 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.121886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.102503 restraints weight = 79309.308| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.105718 restraints weight = 38934.914| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.107787 restraints weight = 22619.666| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3425 r_free = 0.3425 target = 0.109158 restraints weight = 15037.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.110077 restraints weight = 11134.034| |-----------------------------------------------------------------------------| r_work (final): 0.3417 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7222 moved from start: 0.1605 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 44224 Z= 0.184 Angle : 0.607 11.447 60880 Z= 0.328 Chirality : 0.044 0.273 6937 Planarity : 0.005 0.079 6837 Dihedral : 21.540 171.222 8214 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 1.85 % Allowed : 10.40 % Favored : 87.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.76 (0.12), residues: 4651 helix: 1.90 (0.11), residues: 2340 sheet: 0.83 (0.19), residues: 719 loop : 0.34 (0.15), residues: 1592 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG E 249 TYR 0.020 0.002 TYR C 160 PHE 0.021 0.002 PHE C 248 TRP 0.032 0.003 TRP A 689 HIS 0.010 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00371 / 0.18 (44216) covalent geometry : angle 0.60689 / 0.33 (60871) hydrogen bonds : bond 0.05014 / 3.33 ( 2157) hydrogen bonds : angle 4.09305 / 2.92 ( 5922) metal coordination : bond 0.01137 / 0.49 ( 8) metal coordination : angle 2.02827 / 0.98 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1625 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 1550 time to evaluate : 1.620 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: A 621 TYR cc_start: 0.7260 (p90) cc_final: 0.6087 (p90) REVERT: A 627 ASP cc_start: 0.7706 (t70) cc_final: 0.7408 (t70) REVERT: A 635 LYS cc_start: 0.8574 (tppt) cc_final: 0.7982 (tppt) REVERT: A 644 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6339 (mm-30) REVERT: A 654 ILE cc_start: 0.8588 (mt) cc_final: 0.8306 (pt) REVERT: A 684 MET cc_start: 0.7564 (tpt) cc_final: 0.7229 (tpt) REVERT: A 766 ASN cc_start: 0.7959 (m110) cc_final: 0.7559 (p0) REVERT: A 769 ARG cc_start: 0.6354 (mmm160) cc_final: 0.5848 (mmm-85) REVERT: A 788 LEU cc_start: 0.8156 (mt) cc_final: 0.7811 (mt) REVERT: A 789 MET cc_start: 0.7201 (mmt) cc_final: 0.6763 (mmp) REVERT: A 822 ASN cc_start: 0.8213 (t0) cc_final: 0.7771 (m-40) REVERT: A 823 GLU cc_start: 0.7830 (tm-30) cc_final: 0.7510 (tm-30) REVERT: A 827 LYS cc_start: 0.8529 (mtpt) cc_final: 0.8111 (mtpt) REVERT: A 833 LEU cc_start: 0.7842 (mm) cc_final: 0.7426 (mm) REVERT: A 851 LYS cc_start: 0.8182 (mmtp) cc_final: 0.7809 (mmtp) REVERT: A 852 LYS cc_start: 0.8534 (ptmt) cc_final: 0.8317 (ttmt) REVERT: A 860 ARG cc_start: 0.6616 (ptp-110) cc_final: 0.6334 (ptp-110) REVERT: A 871 ASP cc_start: 0.7495 (t0) cc_final: 0.7133 (t0) REVERT: A 899 LYS cc_start: 0.7825 (mtmt) cc_final: 0.7346 (mtmm) REVERT: A 939 GLN cc_start: 0.7735 (mm-40) cc_final: 0.7496 (mp10) REVERT: A 940 ARG cc_start: 0.7062 (ptt90) cc_final: 0.6790 (ptt90) REVERT: A 961 ASP cc_start: 0.7588 (m-30) cc_final: 0.7159 (m-30) REVERT: A 971 ARG cc_start: 0.7609 (mtt90) cc_final: 0.7108 (mtt-85) REVERT: A 1890 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7550 (tp30) REVERT: A 1899 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6928 (mt-10) REVERT: A 1902 GLU cc_start: 0.7374 (tp30) cc_final: 0.6912 (tp30) REVERT: A 1909 GLU cc_start: 0.6937 (mt-10) cc_final: 0.6660 (tp30) REVERT: A 1920 THR cc_start: 0.7650 (m) cc_final: 0.7029 (p) REVERT: A 1921 GLU cc_start: 0.7228 (mp0) cc_final: 0.6899 (mm-30) REVERT: A 1948 PHE cc_start: 0.7657 (t80) cc_final: 0.6874 (t80) REVERT: A 1953 GLU cc_start: 0.6539 (mm-30) cc_final: 0.6205 (mm-30) REVERT: A 1956 HIS cc_start: 0.7960 (t70) cc_final: 0.7734 (t-170) REVERT: A 1963 GLN cc_start: 0.8058 (tp40) cc_final: 0.7613 (tm-30) REVERT: A 1974 GLU cc_start: 0.6982 (mm-30) cc_final: 0.6771 (mm-30) REVERT: A 1977 ILE cc_start: 0.8173 (mt) cc_final: 0.7909 (mm) REVERT: A 2002 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7505 (mtm-85) REVERT: A 2038 ILE cc_start: 0.8010 (mt) cc_final: 0.7794 (tp) REVERT: A 2041 ASP cc_start: 0.7331 (m-30) cc_final: 0.7128 (m-30) REVERT: A 2048 LEU cc_start: 0.8495 (tp) cc_final: 0.8285 (tp) REVERT: A 2052 LEU cc_start: 0.8598 (mt) cc_final: 0.8292 (mt) REVERT: A 2099 GLN cc_start: 0.8163 (tp40) cc_final: 0.7914 (tm-30) REVERT: A 2101 LEU cc_start: 0.8385 (mt) cc_final: 0.8142 (mm) REVERT: A 2104 ARG cc_start: 0.7837 (ttp80) cc_final: 0.7635 (mmm-85) REVERT: A 2117 SER cc_start: 0.6249 (t) cc_final: 0.5672 (p) REVERT: A 2131 ASP cc_start: 0.8305 (p0) cc_final: 0.8007 (p0) REVERT: A 2145 ASP cc_start: 0.7853 (m-30) cc_final: 0.6738 (m-30) REVERT: A 2149 GLN cc_start: 0.7390 (mt0) cc_final: 0.7137 (mp10) REVERT: A 2168 SER cc_start: 0.7807 (m) cc_final: 0.7412 (t) REVERT: A 2173 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6961 (mm-30) REVERT: A 2186 LEU cc_start: 0.7632 (tp) cc_final: 0.7195 (tp) REVERT: B 133 MET cc_start: 0.5623 (mmt) cc_final: 0.5294 (mmt) REVERT: B 277 TRP cc_start: 0.7392 (m100) cc_final: 0.6726 (m100) REVERT: B 302 ARG cc_start: 0.6123 (OUTLIER) cc_final: 0.5873 (ttm110) REVERT: C 4 LEU cc_start: 0.7537 (tp) cc_final: 0.7281 (tp) REVERT: C 31 ARG cc_start: 0.7041 (mtt180) cc_final: 0.6758 (mtt90) REVERT: C 72 ARG cc_start: 0.6943 (ttt180) cc_final: 0.6579 (ttt180) REVERT: C 95 ILE cc_start: 0.7757 (tp) cc_final: 0.7437 (mm) REVERT: C 200 HIS cc_start: 0.8053 (t70) cc_final: 0.7797 (t70) REVERT: C 286 ASP cc_start: 0.7738 (m-30) cc_final: 0.7460 (t0) REVERT: C 290 GLN cc_start: 0.7781 (mm-40) cc_final: 0.7541 (mm-40) REVERT: C 302 ILE cc_start: 0.8085 (mt) cc_final: 0.7852 (mt) REVERT: C 310 GLN cc_start: 0.8468 (mt0) cc_final: 0.8021 (mt0) REVERT: C 332 ARG cc_start: 0.7730 (tpt-90) cc_final: 0.7472 (tpt-90) REVERT: C 358 TYR cc_start: 0.7532 (t80) cc_final: 0.6865 (t80) REVERT: C 375 MET cc_start: 0.7212 (mtt) cc_final: 0.6922 (mtt) REVERT: D 25 GLN cc_start: 0.8389 (tp40) cc_final: 0.7831 (tp40) REVERT: D 29 ASN cc_start: 0.8262 (m-40) cc_final: 0.7889 (m-40) REVERT: D 101 TYR cc_start: 0.7478 (t80) cc_final: 0.7179 (t80) REVERT: E 17 SER cc_start: 0.8408 (m) cc_final: 0.7649 (t) REVERT: E 37 SER cc_start: 0.8156 (m) cc_final: 0.7813 (p) REVERT: E 43 GLU cc_start: 0.6529 (mp0) cc_final: 0.5902 (mp0) REVERT: E 47 GLU cc_start: 0.6885 (mt-10) cc_final: 0.6589 (mp0) REVERT: E 59 LYS cc_start: 0.8171 (mtmt) cc_final: 0.7970 (mtpt) REVERT: E 105 GLU cc_start: 0.7246 (mt-10) cc_final: 0.6965 (mt-10) REVERT: E 114 GLU cc_start: 0.7324 (mt-10) cc_final: 0.7083 (mt-10) REVERT: E 125 LYS cc_start: 0.7867 (mttt) cc_final: 0.7281 (mtmm) REVERT: E 127 THR cc_start: 0.7925 (m) cc_final: 0.7606 (p) REVERT: E 134 GLU cc_start: 0.7726 (tt0) cc_final: 0.6941 (tt0) REVERT: E 138 LEU cc_start: 0.8018 (tp) cc_final: 0.7698 (tt) REVERT: E 139 THR cc_start: 0.7796 (m) cc_final: 0.7432 (p) REVERT: E 158 ILE cc_start: 0.7256 (mt) cc_final: 0.6966 (mm) REVERT: E 168 LYS cc_start: 0.7664 (ttmt) cc_final: 0.7328 (mmmm) REVERT: E 180 LEU cc_start: 0.8167 (mt) cc_final: 0.7849 (mm) REVERT: E 184 ARG cc_start: 0.7532 (mtm-85) cc_final: 0.7310 (mtm-85) REVERT: E 189 ASP cc_start: 0.7459 (m-30) cc_final: 0.7147 (m-30) REVERT: E 190 VAL cc_start: 0.8189 (t) cc_final: 0.7793 (p) REVERT: E 205 ARG cc_start: 0.7317 (tpt-90) cc_final: 0.6929 (tpp80) REVERT: E 209 TYR cc_start: 0.7948 (m-80) cc_final: 0.7425 (m-80) REVERT: E 231 LYS cc_start: 0.8145 (mttp) cc_final: 0.7716 (mttp) REVERT: E 232 LYS cc_start: 0.8117 (tptt) cc_final: 0.7889 (tptt) REVERT: E 245 VAL cc_start: 0.7979 (t) cc_final: 0.7576 (m) REVERT: E 287 ILE cc_start: 0.7517 (mt) cc_final: 0.7268 (mm) REVERT: E 302 ASP cc_start: 0.5915 (t0) cc_final: 0.5401 (t0) REVERT: E 303 GLU cc_start: 0.7030 (mm-30) cc_final: 0.6280 (mp0) REVERT: E 306 MET cc_start: 0.7530 (mmp) cc_final: 0.7034 (mmp) REVERT: E 362 ARG cc_start: 0.7403 (ttt-90) cc_final: 0.6510 (ttt180) REVERT: E 372 LYS cc_start: 0.8521 (mtpt) cc_final: 0.8294 (mtpt) REVERT: E 373 GLN cc_start: 0.8636 (mt0) cc_final: 0.8413 (mt0) REVERT: E 384 ILE cc_start: 0.8310 (mt) cc_final: 0.7797 (tt) REVERT: E 393 HIS cc_start: 0.8146 (t70) cc_final: 0.7838 (t70) REVERT: E 418 LYS cc_start: 0.7886 (ttmm) cc_final: 0.7650 (ttmm) REVERT: E 428 GLU cc_start: 0.7635 (pm20) cc_final: 0.7424 (pm20) REVERT: E 431 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6953 (mt-10) REVERT: E 439 ASP cc_start: 0.7055 (p0) cc_final: 0.6568 (p0) REVERT: E 445 LYS cc_start: 0.7625 (mmtp) cc_final: 0.7367 (mmtp) REVERT: F 18 ARG cc_start: 0.7966 (mmm-85) cc_final: 0.7357 (mtp85) REVERT: F 29 ARG cc_start: 0.7049 (mmm-85) cc_final: 0.6503 (mmt90) REVERT: F 38 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7604 (tp30) REVERT: F 46 MET cc_start: 0.6799 (mmm) cc_final: 0.6572 (tpp) REVERT: F 107 GLU cc_start: 0.6957 (mt-10) cc_final: 0.6544 (mt-10) REVERT: F 115 LYS cc_start: 0.7912 (mtmt) cc_final: 0.7513 (ptpt) REVERT: F 121 GLN cc_start: 0.8281 (mt0) cc_final: 0.7911 (mt0) REVERT: F 130 ARG cc_start: 0.7844 (ttm170) cc_final: 0.7062 (ttp80) REVERT: F 131 ILE cc_start: 0.8371 (mt) cc_final: 0.7975 (pt) REVERT: F 168 MET cc_start: 0.6433 (mtp) cc_final: 0.6099 (mtm) REVERT: F 171 ILE cc_start: 0.8363 (mt) cc_final: 0.8079 (mm) REVERT: F 178 MET cc_start: 0.7492 (tpp) cc_final: 0.7205 (tpp) REVERT: F 184 LYS cc_start: 0.8124 (mmtm) cc_final: 0.7860 (mmtm) REVERT: F 188 GLN cc_start: 0.7281 (mt0) cc_final: 0.6793 (pt0) REVERT: F 207 ARG cc_start: 0.6779 (mtp85) cc_final: 0.6255 (ttm-80) REVERT: F 216 ASP cc_start: 0.6995 (m-30) cc_final: 0.6562 (m-30) REVERT: F 246 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6974 (mt-10) REVERT: F 258 LEU cc_start: 0.7988 (mt) cc_final: 0.7530 (mt) REVERT: F 267 GLU cc_start: 0.7333 (mt-10) cc_final: 0.6779 (mt-10) REVERT: F 276 ILE cc_start: 0.7901 (mt) cc_final: 0.7645 (mt) REVERT: F 279 LYS cc_start: 0.7907 (tppp) cc_final: 0.7593 (tptp) REVERT: F 286 GLU cc_start: 0.6638 (mt-10) cc_final: 0.6434 (mt-10) REVERT: F 303 MET cc_start: 0.7325 (mmp) cc_final: 0.7116 (mmm) REVERT: F 325 ILE cc_start: 0.8213 (mt) cc_final: 0.8010 (mm) REVERT: F 330 ARG cc_start: 0.7323 (mmt-90) cc_final: 0.6957 (mmm-85) REVERT: F 341 GLN cc_start: 0.7692 (mm-40) cc_final: 0.7180 (mt0) REVERT: F 365 LYS cc_start: 0.7818 (pttt) cc_final: 0.7617 (pttt) REVERT: F 382 MET cc_start: 0.7325 (ttm) cc_final: 0.7110 (mtm) REVERT: F 389 VAL cc_start: 0.7569 (t) cc_final: 0.7191 (p) REVERT: F 391 THR cc_start: 0.8022 (m) cc_final: 0.7581 (p) REVERT: F 392 ARG cc_start: 0.7762 (ttp-110) cc_final: 0.7227 (ttp-110) REVERT: F 420 GLU cc_start: 0.7355 (tt0) cc_final: 0.7132 (tt0) REVERT: F 434 LEU cc_start: 0.7558 (mp) cc_final: 0.7199 (mp) REVERT: F 435 ASP cc_start: 0.7426 (p0) cc_final: 0.6774 (p0) REVERT: F 437 SER cc_start: 0.8198 (m) cc_final: 0.7892 (p) REVERT: F 444 LYS cc_start: 0.7863 (mmtp) cc_final: 0.7599 (mttm) REVERT: G 57 LYS cc_start: 0.8088 (mttt) cc_final: 0.7810 (mmtp) REVERT: G 60 LYS cc_start: 0.7811 (ptmt) cc_final: 0.7286 (ptmt) REVERT: G 61 MET cc_start: 0.7974 (mmm) cc_final: 0.7605 (mmm) REVERT: G 76 LYS cc_start: 0.7816 (mtmm) cc_final: 0.7513 (mtmm) REVERT: G 79 LEU cc_start: 0.8005 (mt) cc_final: 0.7617 (mt) REVERT: G 89 SER cc_start: 0.7933 (m) cc_final: 0.7674 (p) REVERT: G 96 MET cc_start: 0.7234 (ttt) cc_final: 0.7001 (ttt) REVERT: G 107 LYS cc_start: 0.8009 (pttt) cc_final: 0.7472 (pttt) REVERT: G 110 GLU cc_start: 0.7314 (tp30) cc_final: 0.6956 (tp30) REVERT: G 114 GLU cc_start: 0.7278 (mt-10) cc_final: 0.6911 (mt-10) REVERT: G 126 GLU cc_start: 0.7418 (mt-10) cc_final: 0.6664 (mt-10) REVERT: G 128 LYS cc_start: 0.7949 (tttt) cc_final: 0.7390 (tttm) REVERT: G 147 MET cc_start: 0.4289 (mmm) cc_final: 0.4006 (mmm) REVERT: G 161 LEU cc_start: 0.7920 (mt) cc_final: 0.7545 (mp) REVERT: G 186 GLU cc_start: 0.6860 (mt-10) cc_final: 0.6434 (mt-10) REVERT: G 189 ASP cc_start: 0.7964 (m-30) cc_final: 0.7601 (m-30) REVERT: G 194 GLU cc_start: 0.6620 (tp30) cc_final: 0.6123 (tp30) REVERT: G 203 GLN cc_start: 0.7404 (pt0) cc_final: 0.7191 (pt0) REVERT: G 206 CYS cc_start: 0.8512 (t) cc_final: 0.7844 (p) REVERT: G 212 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7317 (mm-30) REVERT: G 219 GLU cc_start: 0.6814 (tp30) cc_final: 0.6165 (tp30) REVERT: G 225 LYS cc_start: 0.8261 (mmpt) cc_final: 0.7930 (mmpt) REVERT: G 232 LYS cc_start: 0.8432 (mttt) cc_final: 0.7833 (mtmm) REVERT: G 244 ASP cc_start: 0.7495 (m-30) cc_final: 0.6739 (m-30) REVERT: G 254 GLN cc_start: 0.7740 (mm-40) cc_final: 0.7422 (mm-40) REVERT: G 265 LYS cc_start: 0.7715 (ttpt) cc_final: 0.7315 (ttpp) REVERT: G 281 LYS cc_start: 0.8073 (mtpp) cc_final: 0.7626 (mmmm) REVERT: G 295 VAL cc_start: 0.8203 (t) cc_final: 0.7864 (m) REVERT: G 323 ILE cc_start: 0.8136 (mt) cc_final: 0.7792 (mt) REVERT: G 326 ILE cc_start: 0.7949 (mt) cc_final: 0.7658 (tp) REVERT: G 346 SER cc_start: 0.7957 (m) cc_final: 0.7634 (p) REVERT: G 356 ASP cc_start: 0.6857 (t0) cc_final: 0.6558 (t0) REVERT: G 357 ARG cc_start: 0.7640 (mtt90) cc_final: 0.7303 (mtt90) REVERT: G 370 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7047 (mt-10) REVERT: G 372 LYS cc_start: 0.8120 (ttmt) cc_final: 0.7826 (ttpp) REVERT: G 378 ARG cc_start: 0.7733 (mmm160) cc_final: 0.7339 (mmm160) REVERT: G 381 THR cc_start: 0.8132 (m) cc_final: 0.7766 (p) REVERT: G 382 GLU cc_start: 0.7119 (mt-10) cc_final: 0.6792 (mt-10) REVERT: G 384 ILE cc_start: 0.8405 (mt) cc_final: 0.7872 (pt) REVERT: G 408 GLN cc_start: 0.7580 (mt0) cc_final: 0.7330 (mt0) REVERT: G 415 LEU cc_start: 0.7905 (mt) cc_final: 0.7631 (mt) REVERT: G 432 GLU cc_start: 0.7089 (tt0) cc_final: 0.6786 (tt0) REVERT: G 439 ASP cc_start: 0.7495 (p0) cc_final: 0.7257 (p0) REVERT: G 441 LYS cc_start: 0.8249 (mttt) cc_final: 0.7978 (mttp) REVERT: G 445 LYS cc_start: 0.8019 (mttm) cc_final: 0.7695 (mttm) REVERT: H 38 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7450 (mm-30) REVERT: H 46 MET cc_start: 0.7257 (mtp) cc_final: 0.6843 (mtp) REVERT: H 53 ARG cc_start: 0.7830 (mtp180) cc_final: 0.7425 (mtp180) REVERT: H 90 MET cc_start: 0.7622 (mtm) cc_final: 0.7304 (ttm) REVERT: H 98 THR cc_start: 0.7975 (m) cc_final: 0.7603 (p) REVERT: H 113 MET cc_start: 0.6951 (ptt) cc_final: 0.6640 (ptp) REVERT: H 130 ARG cc_start: 0.7645 (ttp80) cc_final: 0.7219 (ttp80) REVERT: H 132 LYS cc_start: 0.7765 (ttmm) cc_final: 0.7542 (ttmm) REVERT: H 133 GLU cc_start: 0.7219 (tt0) cc_final: 0.6728 (tt0) REVERT: H 134 GLU cc_start: 0.6753 (OUTLIER) cc_final: 0.6536 (tp30) REVERT: H 135 THR cc_start: 0.8084 (m) cc_final: 0.7739 (m) REVERT: H 141 GLU cc_start: 0.7746 (tt0) cc_final: 0.7523 (tt0) REVERT: H 160 LYS cc_start: 0.8117 (mttt) cc_final: 0.7816 (mttt) REVERT: H 167 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7043 (mp0) REVERT: H 171 ILE cc_start: 0.8377 (tt) cc_final: 0.8140 (tp) REVERT: H 177 LYS cc_start: 0.8071 (ptpt) cc_final: 0.7678 (ptpt) REVERT: H 188 GLN cc_start: 0.7431 (pm20) cc_final: 0.6859 (pt0) REVERT: H 197 LYS cc_start: 0.8611 (mtpt) cc_final: 0.8155 (ttmm) REVERT: H 204 LYS cc_start: 0.7939 (mtpt) cc_final: 0.7592 (mtpp) REVERT: H 216 ASP cc_start: 0.6801 (OUTLIER) cc_final: 0.6365 (t0) REVERT: H 237 GLU cc_start: 0.7296 (tt0) cc_final: 0.6429 (tt0) REVERT: H 246 GLU cc_start: 0.7555 (mt-10) cc_final: 0.7122 (mt-10) REVERT: H 274 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7075 (mt-10) REVERT: H 275 GLN cc_start: 0.7490 (mm110) cc_final: 0.7255 (mm110) REVERT: H 277 ASN cc_start: 0.7731 (m-40) cc_final: 0.7280 (m-40) REVERT: H 282 GLU cc_start: 0.7014 (tt0) cc_final: 0.6759 (tt0) REVERT: H 290 GLU cc_start: 0.7532 (tt0) cc_final: 0.6998 (tt0) REVERT: H 332 ILE cc_start: 0.8399 (mt) cc_final: 0.8045 (tt) REVERT: H 342 SER cc_start: 0.7354 (m) cc_final: 0.6793 (t) REVERT: H 352 ASP cc_start: 0.7242 (m-30) cc_final: 0.6722 (m-30) REVERT: H 369 GLN cc_start: 0.7805 (tp-100) cc_final: 0.7210 (tt0) REVERT: H 380 VAL cc_start: 0.8481 (t) cc_final: 0.8138 (m) REVERT: H 384 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7453 (mm-30) REVERT: H 385 ASP cc_start: 0.7917 (m-30) cc_final: 0.7551 (m-30) REVERT: H 404 GLN cc_start: 0.7420 (mt0) cc_final: 0.7044 (mt0) REVERT: H 416 ARG cc_start: 0.7623 (ptt90) cc_final: 0.7302 (ptt-90) REVERT: H 441 GLN cc_start: 0.7750 (mt0) cc_final: 0.7309 (mt0) REVERT: H 445 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7073 (mt-10) REVERT: I 17 SER cc_start: 0.8283 (m) cc_final: 0.7501 (t) REVERT: I 21 VAL cc_start: 0.7817 (t) cc_final: 0.7486 (m) REVERT: I 26 LEU cc_start: 0.8369 (mt) cc_final: 0.7917 (mt) REVERT: I 33 LYS cc_start: 0.8001 (mttt) cc_final: 0.7711 (mttm) REVERT: I 44 ASN cc_start: 0.7750 (t0) cc_final: 0.7547 (t0) REVERT: I 54 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7088 (mm-30) REVERT: I 76 LYS cc_start: 0.7426 (mtmm) cc_final: 0.7196 (mtmt) REVERT: I 79 LEU cc_start: 0.8555 (mt) cc_final: 0.8267 (mm) REVERT: I 89 SER cc_start: 0.8194 (m) cc_final: 0.7895 (t) REVERT: I 90 LYS cc_start: 0.8135 (pttt) cc_final: 0.7918 (pttt) REVERT: I 114 GLU cc_start: 0.7144 (mt-10) cc_final: 0.6770 (mt-10) REVERT: I 118 ARG cc_start: 0.6711 (mtt90) cc_final: 0.6229 (mtt90) REVERT: I 137 GLU cc_start: 0.7391 (tt0) cc_final: 0.7174 (tp30) REVERT: I 138 LEU cc_start: 0.8492 (tp) cc_final: 0.8135 (tp) REVERT: I 142 GLU cc_start: 0.6769 (tm-30) cc_final: 0.6311 (tm-30) REVERT: I 154 ILE cc_start: 0.8253 (mt) cc_final: 0.8025 (mm) REVERT: I 157 VAL cc_start: 0.8701 (t) cc_final: 0.8422 (m) REVERT: I 165 LYS cc_start: 0.7969 (mttm) cc_final: 0.7430 (mmmm) REVERT: I 167 THR cc_start: 0.7619 (m) cc_final: 0.7181 (p) REVERT: I 168 LYS cc_start: 0.7799 (tttp) cc_final: 0.7418 (mtpp) REVERT: I 176 ILE cc_start: 0.8261 (mt) cc_final: 0.7955 (mm) REVERT: I 182 LYS cc_start: 0.7974 (mttm) cc_final: 0.7636 (ttmm) REVERT: I 183 GLU cc_start: 0.7417 (mm-30) cc_final: 0.6879 (mm-30) REVERT: I 189 ASP cc_start: 0.7442 (m-30) cc_final: 0.7201 (m-30) REVERT: I 205 ARG cc_start: 0.7381 (ttt90) cc_final: 0.7019 (ttm-80) REVERT: I 212 GLU cc_start: 0.7273 (pt0) cc_final: 0.6982 (pt0) REVERT: I 215 LEU cc_start: 0.8278 (tp) cc_final: 0.7997 (mt) REVERT: I 225 LYS cc_start: 0.8230 (mtpt) cc_final: 0.7902 (mtpt) REVERT: I 231 LYS cc_start: 0.8277 (mttt) cc_final: 0.7981 (mmmt) REVERT: I 232 LYS cc_start: 0.7911 (tttp) cc_final: 0.7509 (tppt) REVERT: I 258 SER cc_start: 0.8559 (m) cc_final: 0.8326 (p) REVERT: I 260 MET cc_start: 0.7135 (mtp) cc_final: 0.6850 (mtp) REVERT: I 267 LYS cc_start: 0.8116 (ttpp) cc_final: 0.7856 (ttpp) REVERT: I 278 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7225 (mm-30) REVERT: I 279 ILE cc_start: 0.8127 (mt) cc_final: 0.7733 (mm) REVERT: I 302 ASP cc_start: 0.7056 (t0) cc_final: 0.6421 (t0) REVERT: I 303 GLU cc_start: 0.7374 (mm-30) cc_final: 0.6807 (mm-30) REVERT: I 362 ARG cc_start: 0.7460 (ttp80) cc_final: 0.7239 (ttp80) REVERT: I 399 THR cc_start: 0.8151 (m) cc_final: 0.7833 (p) REVERT: I 400 LYS cc_start: 0.8151 (mtpp) cc_final: 0.7905 (mmtp) REVERT: I 405 TYR cc_start: 0.7784 (t80) cc_final: 0.7412 (t80) REVERT: I 426 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7286 (mm-30) REVERT: I 427 LYS cc_start: 0.8632 (tttt) cc_final: 0.8124 (ttmt) REVERT: I 432 GLU cc_start: 0.7569 (tt0) cc_final: 0.7242 (tp30) REVERT: I 435 GLU cc_start: 0.7687 (mm-30) cc_final: 0.7145 (mm-30) REVERT: J 38 GLU cc_start: 0.7458 (mm-30) cc_final: 0.7159 (mm-30) REVERT: J 40 ARG cc_start: 0.7380 (mtt90) cc_final: 0.7036 (mtt90) REVERT: J 83 LYS cc_start: 0.8006 (mtmm) cc_final: 0.7445 (mtmm) REVERT: J 88 MET cc_start: 0.7492 (mmp) cc_final: 0.7139 (mmm) REVERT: J 113 MET cc_start: 0.8398 (ptt) cc_final: 0.7945 (ptp) REVERT: J 121 GLN cc_start: 0.7515 (mt0) cc_final: 0.7172 (mt0) REVERT: J 125 ARG cc_start: 0.7290 (mtt180) cc_final: 0.7067 (mtt-85) REVERT: J 133 GLU cc_start: 0.7277 (pt0) cc_final: 0.6890 (pt0) REVERT: J 144 GLU cc_start: 0.7608 (tt0) cc_final: 0.7188 (tt0) REVERT: J 164 LYS cc_start: 0.8382 (pttt) cc_final: 0.7854 (ttpp) REVERT: J 169 GLU cc_start: 0.7474 (tt0) cc_final: 0.6914 (tt0) REVERT: J 183 THR cc_start: 0.8127 (m) cc_final: 0.7762 (p) REVERT: J 231 GLU cc_start: 0.6407 (mm-30) cc_final: 0.6114 (mm-30) REVERT: J 233 GLN cc_start: 0.7930 (tt0) cc_final: 0.7591 (tt0) REVERT: J 234 LYS cc_start: 0.7667 (mtpt) cc_final: 0.7192 (mtmp) REVERT: J 236 LYS cc_start: 0.7644 (mtpt) cc_final: 0.7409 (mtpt) REVERT: J 252 SER cc_start: 0.7996 (p) cc_final: 0.7750 (m) REVERT: J 255 GLN cc_start: 0.8182 (mm110) cc_final: 0.7946 (mm110) REVERT: J 261 PHE cc_start: 0.7857 (m-80) cc_final: 0.7420 (m-10) REVERT: J 269 LYS cc_start: 0.7974 (mmtp) cc_final: 0.7680 (mmtp) REVERT: J 279 LYS cc_start: 0.8253 (tppt) cc_final: 0.7481 (mmmm) REVERT: J 288 LYS cc_start: 0.8378 (mttm) cc_final: 0.7929 (mtmm) REVERT: J 303 MET cc_start: 0.7251 (mmp) cc_final: 0.6325 (mmm) REVERT: J 336 ARG cc_start: 0.7946 (mtp180) cc_final: 0.7352 (mtm180) REVERT: J 361 PRO cc_start: 0.7959 (Cg_exo) cc_final: 0.7627 (Cg_endo) REVERT: J 369 GLN cc_start: 0.7781 (tp-100) cc_final: 0.7553 (tp40) REVERT: J 393 ILE cc_start: 0.8070 (mt) cc_final: 0.7822 (mm) REVERT: J 396 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6869 (mt-10) REVERT: J 400 ARG cc_start: 0.7088 (mtm-85) cc_final: 0.6667 (mtp180) REVERT: J 404 GLN cc_start: 0.7826 (mt0) cc_final: 0.7348 (mt0) REVERT: J 415 LYS cc_start: 0.8293 (tptt) cc_final: 0.8081 (tptp) REVERT: J 416 ARG cc_start: 0.7710 (ptt90) cc_final: 0.7415 (ptt-90) REVERT: J 417 LYS cc_start: 0.8261 (mmtm) cc_final: 0.8029 (mmtm) REVERT: J 420 GLU cc_start: 0.7420 (tt0) cc_final: 0.6846 (tt0) REVERT: J 422 GLN cc_start: 0.7797 (mm-40) cc_final: 0.7306 (mp10) REVERT: J 426 ILE cc_start: 0.8397 (mt) cc_final: 0.8154 (mm) REVERT: J 427 LYS cc_start: 0.7809 (mttm) cc_final: 0.7515 (mmmm) REVERT: J 444 LYS cc_start: 0.7965 (mmmm) cc_final: 0.7567 (mmmm) REVERT: J 446 TYR cc_start: 0.6847 (m-80) cc_final: 0.6426 (m-80) REVERT: J 447 GLN cc_start: 0.7416 (pt0) cc_final: 0.7144 (pt0) REVERT: Q 36 LYS cc_start: 0.8476 (mmtp) cc_final: 0.8186 (mmtp) REVERT: Q 56 GLU cc_start: 0.7316 (tt0) cc_final: 0.6645 (mt-10) REVERT: Q 84 GLN cc_start: 0.7740 (tp40) cc_final: 0.7524 (tm-30) REVERT: Q 91 GLU cc_start: 0.7922 (tt0) cc_final: 0.7633 (tt0) REVERT: R 45 LEU cc_start: 0.8333 (tp) cc_final: 0.8092 (tp) REVERT: R 56 SER cc_start: 0.7862 (t) cc_final: 0.7486 (p) REVERT: R 62 MET cc_start: 0.6486 (mmm) cc_final: 0.6153 (mmm) REVERT: R 79 ARG cc_start: 0.7459 (mtm-85) cc_final: 0.7079 (ttm-80) REVERT: R 84 ASN cc_start: 0.8664 (m-40) cc_final: 0.8034 (m-40) REVERT: R 90 THR cc_start: 0.8459 (p) cc_final: 0.8150 (t) REVERT: R 100 LEU cc_start: 0.8597 (mt) cc_final: 0.8242 (mt) REVERT: R 109 HIS cc_start: 0.8114 (m-70) cc_final: 0.7517 (m90) REVERT: S 32 ARG cc_start: 0.8467 (ttp-110) cc_final: 0.8241 (ttp-110) REVERT: S 39 TYR cc_start: 0.8223 (m-80) cc_final: 0.8012 (m-80) REVERT: S 54 VAL cc_start: 0.8859 (t) cc_final: 0.8582 (m) REVERT: S 95 LYS cc_start: 0.8431 (ttmt) cc_final: 0.8147 (ttmt) REVERT: T 43 LYS cc_start: 0.8755 (mttt) cc_final: 0.8397 (mttp) REVERT: T 45 LEU cc_start: 0.8542 (tp) cc_final: 0.8325 (tp) REVERT: T 47 GLN cc_start: 0.7659 (mt0) cc_final: 0.7290 (mt0) REVERT: T 59 MET cc_start: 0.8262 (tpp) cc_final: 0.7854 (tpp) REVERT: T 70 PHE cc_start: 0.8330 (t80) cc_final: 0.8118 (t80) REVERT: T 76 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7402 (mm-30) REVERT: T 79 ARG cc_start: 0.7858 (mtm110) cc_final: 0.7550 (mtm110) REVERT: T 93 GLU cc_start: 0.7747 (mp0) cc_final: 0.7379 (mp0) REVERT: T 95 GLN cc_start: 0.8730 (tt0) cc_final: 0.8462 (tt0) REVERT: T 96 THR cc_start: 0.8691 (m) cc_final: 0.8306 (p) REVERT: T 108 LYS cc_start: 0.7692 (mtmm) cc_final: 0.7280 (mtmm) REVERT: T 120 LYS cc_start: 0.8112 (tttp) cc_final: 0.7788 (ttmm) REVERT: U 124 ILE cc_start: 0.8422 (mt) cc_final: 0.8178 (mm) REVERT: U 126 LEU cc_start: 0.8139 (tp) cc_final: 0.7792 (tp) REVERT: U 129 ARG cc_start: 0.7269 (mmm-85) cc_final: 0.7038 (mmm-85) REVERT: U 131 ARG cc_start: 0.7954 (ttm170) cc_final: 0.7611 (mtp85) REVERT: V 31 LYS cc_start: 0.7603 (mtmm) cc_final: 0.7188 (mtmm) REVERT: W 41 TYR cc_start: 0.7760 (m-80) cc_final: 0.7278 (m-10) REVERT: W 96 SER cc_start: 0.7981 (p) cc_final: 0.7688 (m) REVERT: W 100 LEU cc_start: 0.7746 (mp) cc_final: 0.7507 (mm) REVERT: W 128 ARG cc_start: 0.8350 (mtp180) cc_final: 0.8063 (mtp-110) REVERT: X 30 THR cc_start: 0.8446 (OUTLIER) cc_final: 0.7875 (p) REVERT: X 58 LEU cc_start: 0.8211 (tp) cc_final: 0.8006 (tp) REVERT: X 66 ILE cc_start: 0.8748 (mt) cc_final: 0.8527 (mm) REVERT: X 77 LYS cc_start: 0.8533 (mtmm) cc_final: 0.8110 (mtmm) REVERT: X 84 MET cc_start: 0.7958 (tpt) cc_final: 0.7645 (tpp) REVERT: X 88 TYR cc_start: 0.8128 (m-10) cc_final: 0.7757 (m-80) outliers start: 75 outliers final: 43 residues processed: 1566 average time/residue: 0.2969 time to fit residues: 726.1262 Evaluate side-chains 1507 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 1460 time to evaluate : 1.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain B residue 302 ARG Chi-restraints excluded: chain C residue 89 LEU Chi-restraints excluded: chain C residue 226 LYS Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain H residue 134 GLU Chi-restraints excluded: chain H residue 195 ILE Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 253 ARG Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 385 ASN Chi-restraints excluded: chain I residue 434 SER Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 350 optimal weight: 5.9990 chunk 447 optimal weight: 0.7980 chunk 116 optimal weight: 0.9980 chunk 449 optimal weight: 5.9990 chunk 263 optimal weight: 0.6980 chunk 289 optimal weight: 4.9990 chunk 285 optimal weight: 0.9990 chunk 443 optimal weight: 5.9990 chunk 317 optimal weight: 0.2980 chunk 99 optimal weight: 0.9980 chunk 20 optimal weight: 5.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN A2153 HIS A2181 ASN ** C 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 247 ASN E 408 GLN ** E 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN G 289 GLN ** G 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 380 GLN ** G 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN I 392 ASN I 414 ASN J 92 GLN J 233 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 108 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.121930 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.102211 restraints weight = 78747.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.105435 restraints weight = 38829.397| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 51)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.107522 restraints weight = 22652.835| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.108911 restraints weight = 15117.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 56)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.109849 restraints weight = 11223.132| |-----------------------------------------------------------------------------| r_work (final): 0.3422 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7225 moved from start: 0.2051 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 44224 Z= 0.157 Angle : 0.591 9.030 60880 Z= 0.317 Chirality : 0.043 0.279 6937 Planarity : 0.004 0.067 6837 Dihedral : 21.542 170.768 8214 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.70 % Favored : 98.30 % Rotamer: Outliers : 2.35 % Allowed : 13.02 % Favored : 84.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.71 (0.12), residues: 4651 helix: 1.89 (0.11), residues: 2340 sheet: 0.71 (0.19), residues: 700 loop : 0.33 (0.15), residues: 1611 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG G 123 TYR 0.022 0.002 TYR A 621 PHE 0.038 0.001 PHE C 394 TRP 0.041 0.002 TRP A 689 HIS 0.013 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00320 / 0.16 (44216) covalent geometry : angle 0.59019 / 0.32 (60871) hydrogen bonds : bond 0.04567 / 3.03 ( 2157) hydrogen bonds : angle 3.97654 / 2.85 ( 5922) metal coordination : bond 0.00968 / 0.41 ( 8) metal coordination : angle 1.81044 / 0.84 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1585 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 1490 time to evaluate : 1.538 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: A 619 ARG cc_start: 0.6392 (ptp-170) cc_final: 0.6150 (ptp-170) REVERT: A 627 ASP cc_start: 0.7633 (t70) cc_final: 0.7349 (t70) REVERT: A 654 ILE cc_start: 0.8545 (mt) cc_final: 0.8251 (pt) REVERT: A 684 MET cc_start: 0.7508 (tpt) cc_final: 0.7212 (tpt) REVERT: A 686 LEU cc_start: 0.8261 (mt) cc_final: 0.7975 (mt) REVERT: A 688 ARG cc_start: 0.8299 (ttt180) cc_final: 0.7910 (tmt170) REVERT: A 736 ARG cc_start: 0.6067 (ttm110) cc_final: 0.5669 (ttm110) REVERT: A 742 TYR cc_start: 0.6442 (OUTLIER) cc_final: 0.6075 (m-10) REVERT: A 766 ASN cc_start: 0.7974 (m110) cc_final: 0.7560 (p0) REVERT: A 788 LEU cc_start: 0.8174 (mt) cc_final: 0.7819 (mt) REVERT: A 789 MET cc_start: 0.7194 (mmp) cc_final: 0.6760 (mmp) REVERT: A 822 ASN cc_start: 0.8133 (t0) cc_final: 0.7798 (m-40) REVERT: A 827 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8072 (mtpt) REVERT: A 828 ARG cc_start: 0.8373 (mtm110) cc_final: 0.8032 (mtm110) REVERT: A 833 LEU cc_start: 0.7788 (mm) cc_final: 0.7362 (mm) REVERT: A 851 LYS cc_start: 0.8142 (mmtp) cc_final: 0.7776 (mmtp) REVERT: A 860 ARG cc_start: 0.6583 (ptp-110) cc_final: 0.6298 (ptp-110) REVERT: A 871 ASP cc_start: 0.7532 (t0) cc_final: 0.7124 (t0) REVERT: A 939 GLN cc_start: 0.7711 (mm-40) cc_final: 0.7466 (mp10) REVERT: A 940 ARG cc_start: 0.7178 (ptt90) cc_final: 0.6957 (ptt90) REVERT: A 961 ASP cc_start: 0.7600 (m-30) cc_final: 0.7173 (m-30) REVERT: A 1890 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7475 (tp30) REVERT: A 1894 LYS cc_start: 0.8238 (mmmm) cc_final: 0.7894 (mtpp) REVERT: A 1899 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6947 (mt-10) REVERT: A 1902 GLU cc_start: 0.7347 (tp30) cc_final: 0.6901 (tp30) REVERT: A 1909 GLU cc_start: 0.6935 (mt-10) cc_final: 0.6597 (tp30) REVERT: A 1921 GLU cc_start: 0.7278 (mp0) cc_final: 0.7038 (mm-30) REVERT: A 1927 THR cc_start: 0.8165 (m) cc_final: 0.7620 (p) REVERT: A 1948 PHE cc_start: 0.7632 (t80) cc_final: 0.6964 (t80) REVERT: A 1952 THR cc_start: 0.7828 (p) cc_final: 0.7295 (p) REVERT: A 1953 GLU cc_start: 0.6525 (mm-30) cc_final: 0.6212 (mm-30) REVERT: A 1963 GLN cc_start: 0.8059 (tp40) cc_final: 0.7610 (tm-30) REVERT: A 1977 ILE cc_start: 0.8193 (mt) cc_final: 0.7886 (mm) REVERT: A 2029 ARG cc_start: 0.7351 (mmm-85) cc_final: 0.6844 (mtp180) REVERT: A 2038 ILE cc_start: 0.7925 (mt) cc_final: 0.7696 (tp) REVERT: A 2041 ASP cc_start: 0.7342 (m-30) cc_final: 0.7084 (m-30) REVERT: A 2048 LEU cc_start: 0.8499 (tp) cc_final: 0.8279 (tp) REVERT: A 2052 LEU cc_start: 0.8529 (mt) cc_final: 0.8255 (mt) REVERT: A 2101 LEU cc_start: 0.8389 (mt) cc_final: 0.8154 (mm) REVERT: A 2131 ASP cc_start: 0.8110 (p0) cc_final: 0.7772 (p0) REVERT: A 2168 SER cc_start: 0.7759 (m) cc_final: 0.7394 (t) REVERT: A 2189 MET cc_start: 0.6616 (ptm) cc_final: 0.6313 (ptm) REVERT: B 133 MET cc_start: 0.5607 (mmt) cc_final: 0.5263 (mmt) REVERT: B 277 TRP cc_start: 0.7350 (m100) cc_final: 0.6529 (m100) REVERT: C 31 ARG cc_start: 0.7031 (mtt180) cc_final: 0.6695 (mtt90) REVERT: C 72 ARG cc_start: 0.6909 (ttt180) cc_final: 0.6595 (ttt180) REVERT: C 74 VAL cc_start: 0.8336 (m) cc_final: 0.8096 (p) REVERT: C 112 ILE cc_start: 0.7711 (tp) cc_final: 0.7332 (pt) REVERT: C 164 LYS cc_start: 0.7077 (tppp) cc_final: 0.6163 (ttmm) REVERT: C 194 HIS cc_start: 0.7389 (t70) cc_final: 0.7108 (t70) REVERT: C 196 MET cc_start: 0.6432 (mmm) cc_final: 0.6111 (mmm) REVERT: C 290 GLN cc_start: 0.7815 (mm-40) cc_final: 0.7564 (mm-40) REVERT: C 310 GLN cc_start: 0.8403 (mt0) cc_final: 0.7962 (mt0) REVERT: C 332 ARG cc_start: 0.7758 (tpt-90) cc_final: 0.7459 (tpt-90) REVERT: C 358 TYR cc_start: 0.7532 (t80) cc_final: 0.6964 (t80) REVERT: C 372 PHE cc_start: 0.5756 (t80) cc_final: 0.5287 (t80) REVERT: C 382 TYR cc_start: 0.5596 (t80) cc_final: 0.5338 (t80) REVERT: D 25 GLN cc_start: 0.8385 (tp40) cc_final: 0.7776 (tp40) REVERT: D 29 ASN cc_start: 0.8270 (m-40) cc_final: 0.7911 (m-40) REVERT: D 101 TYR cc_start: 0.7547 (t80) cc_final: 0.7238 (t80) REVERT: E 17 SER cc_start: 0.8468 (m) cc_final: 0.7832 (p) REVERT: E 37 SER cc_start: 0.8141 (m) cc_final: 0.7790 (p) REVERT: E 43 GLU cc_start: 0.6466 (mp0) cc_final: 0.5895 (mp0) REVERT: E 47 GLU cc_start: 0.6899 (mt-10) cc_final: 0.6548 (mp0) REVERT: E 105 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6909 (mt-10) REVERT: E 122 LEU cc_start: 0.8438 (tp) cc_final: 0.8037 (tp) REVERT: E 125 LYS cc_start: 0.7897 (mttt) cc_final: 0.7312 (mtmm) REVERT: E 126 GLU cc_start: 0.7025 (tt0) cc_final: 0.6610 (tt0) REVERT: E 134 GLU cc_start: 0.7769 (tt0) cc_final: 0.7325 (tt0) REVERT: E 137 GLU cc_start: 0.6226 (tm-30) cc_final: 0.5912 (tm-30) REVERT: E 168 LYS cc_start: 0.7671 (ttmt) cc_final: 0.7344 (mmmm) REVERT: E 177 PHE cc_start: 0.8124 (t80) cc_final: 0.7640 (t80) REVERT: E 180 LEU cc_start: 0.8208 (mt) cc_final: 0.7840 (mm) REVERT: E 184 ARG cc_start: 0.7542 (mtm-85) cc_final: 0.7275 (mtm-85) REVERT: E 189 ASP cc_start: 0.7379 (m-30) cc_final: 0.7049 (m-30) REVERT: E 190 VAL cc_start: 0.8203 (t) cc_final: 0.7776 (p) REVERT: E 205 ARG cc_start: 0.7347 (tpt-90) cc_final: 0.7017 (tpp80) REVERT: E 209 TYR cc_start: 0.7889 (m-80) cc_final: 0.7516 (m-80) REVERT: E 229 HIS cc_start: 0.7984 (t70) cc_final: 0.7291 (t70) REVERT: E 231 LYS cc_start: 0.8125 (mttp) cc_final: 0.7643 (mttp) REVERT: E 232 LYS cc_start: 0.8067 (tptt) cc_final: 0.7828 (tptt) REVERT: E 245 VAL cc_start: 0.7969 (t) cc_final: 0.7589 (m) REVERT: E 247 ASN cc_start: 0.8054 (m110) cc_final: 0.7784 (m-40) REVERT: E 287 ILE cc_start: 0.7583 (mt) cc_final: 0.7280 (mm) REVERT: E 302 ASP cc_start: 0.5974 (t0) cc_final: 0.5670 (t0) REVERT: E 306 MET cc_start: 0.7490 (mmp) cc_final: 0.7016 (mmp) REVERT: E 362 ARG cc_start: 0.7624 (ttt-90) cc_final: 0.7363 (ttt180) REVERT: E 371 MET cc_start: 0.8081 (mtt) cc_final: 0.7500 (mtt) REVERT: E 372 LYS cc_start: 0.8534 (mtpt) cc_final: 0.8297 (mtpt) REVERT: E 373 GLN cc_start: 0.8558 (mt0) cc_final: 0.8340 (mt0) REVERT: E 384 ILE cc_start: 0.8317 (mt) cc_final: 0.7844 (tt) REVERT: E 393 HIS cc_start: 0.8085 (t70) cc_final: 0.7839 (t70) REVERT: E 404 ARG cc_start: 0.7409 (ttm170) cc_final: 0.7166 (ttm170) REVERT: E 408 GLN cc_start: 0.8101 (mt0) cc_final: 0.7892 (mt0) REVERT: E 418 LYS cc_start: 0.7857 (ttmm) cc_final: 0.7584 (ttmm) REVERT: E 431 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6943 (mt-10) REVERT: E 439 ASP cc_start: 0.7113 (p0) cc_final: 0.6627 (p0) REVERT: E 445 LYS cc_start: 0.7648 (mmtp) cc_final: 0.7363 (mmtp) REVERT: F 18 ARG cc_start: 0.7965 (mmm-85) cc_final: 0.7347 (mtp85) REVERT: F 29 ARG cc_start: 0.7040 (mmm-85) cc_final: 0.6634 (mmt90) REVERT: F 46 MET cc_start: 0.6800 (mmm) cc_final: 0.6559 (tpp) REVERT: F 67 LYS cc_start: 0.7774 (tttp) cc_final: 0.7452 (tttp) REVERT: F 97 ASP cc_start: 0.7183 (m-30) cc_final: 0.6771 (t0) REVERT: F 107 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6619 (mt-10) REVERT: F 115 LYS cc_start: 0.7919 (mtmt) cc_final: 0.7541 (ptpt) REVERT: F 117 GLU cc_start: 0.6804 (tp30) cc_final: 0.6363 (tp30) REVERT: F 121 GLN cc_start: 0.8273 (mt0) cc_final: 0.7779 (mt0) REVERT: F 130 ARG cc_start: 0.7825 (ttm170) cc_final: 0.7120 (ttp80) REVERT: F 131 ILE cc_start: 0.8429 (mt) cc_final: 0.7999 (pt) REVERT: F 132 LYS cc_start: 0.8069 (mttm) cc_final: 0.7656 (mttm) REVERT: F 171 ILE cc_start: 0.8358 (mt) cc_final: 0.8053 (mm) REVERT: F 178 MET cc_start: 0.7470 (tpp) cc_final: 0.7185 (tpp) REVERT: F 184 LYS cc_start: 0.8140 (mmtm) cc_final: 0.7861 (mmtm) REVERT: F 188 GLN cc_start: 0.7383 (mt0) cc_final: 0.6738 (pt0) REVERT: F 196 ASP cc_start: 0.7280 (t0) cc_final: 0.7049 (t0) REVERT: F 207 ARG cc_start: 0.7235 (mtp85) cc_final: 0.6256 (ttm170) REVERT: F 216 ASP cc_start: 0.7040 (m-30) cc_final: 0.6609 (m-30) REVERT: F 258 LEU cc_start: 0.8033 (mt) cc_final: 0.7599 (mt) REVERT: F 267 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6879 (mt-10) REVERT: F 276 ILE cc_start: 0.7880 (mt) cc_final: 0.7583 (mt) REVERT: F 279 LYS cc_start: 0.7834 (tppp) cc_final: 0.7521 (tptp) REVERT: F 286 GLU cc_start: 0.6656 (mt-10) cc_final: 0.6367 (mt-10) REVERT: F 325 ILE cc_start: 0.8221 (mt) cc_final: 0.8009 (mm) REVERT: F 341 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7035 (mt0) REVERT: F 365 LYS cc_start: 0.7842 (pttt) cc_final: 0.7628 (pttt) REVERT: F 379 ASP cc_start: 0.7918 (t0) cc_final: 0.7682 (t0) REVERT: F 389 VAL cc_start: 0.7690 (t) cc_final: 0.7283 (p) REVERT: F 391 THR cc_start: 0.7998 (m) cc_final: 0.7702 (p) REVERT: F 392 ARG cc_start: 0.7800 (ttp-110) cc_final: 0.7222 (ttp-110) REVERT: F 420 GLU cc_start: 0.7430 (tt0) cc_final: 0.7015 (tt0) REVERT: F 422 GLN cc_start: 0.7509 (mm-40) cc_final: 0.6923 (mm-40) REVERT: F 434 LEU cc_start: 0.7570 (mp) cc_final: 0.7197 (mp) REVERT: F 435 ASP cc_start: 0.7299 (p0) cc_final: 0.6685 (p0) REVERT: F 437 SER cc_start: 0.8166 (m) cc_final: 0.7885 (p) REVERT: G 57 LYS cc_start: 0.8084 (mttt) cc_final: 0.7810 (mmtp) REVERT: G 60 LYS cc_start: 0.7805 (ptmt) cc_final: 0.7272 (ptmt) REVERT: G 61 MET cc_start: 0.7940 (mmm) cc_final: 0.7626 (mmm) REVERT: G 79 LEU cc_start: 0.8021 (mt) cc_final: 0.7660 (mt) REVERT: G 89 SER cc_start: 0.7989 (m) cc_final: 0.7731 (p) REVERT: G 105 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6772 (mt-10) REVERT: G 107 LYS cc_start: 0.7967 (pttt) cc_final: 0.7667 (pttt) REVERT: G 110 GLU cc_start: 0.7235 (tp30) cc_final: 0.6896 (tp30) REVERT: G 114 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6874 (mt-10) REVERT: G 123 ARG cc_start: 0.7101 (tpp80) cc_final: 0.6778 (tpp80) REVERT: G 126 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6668 (mt-10) REVERT: G 128 LYS cc_start: 0.7991 (tttt) cc_final: 0.7455 (tttm) REVERT: G 129 GLU cc_start: 0.6946 (tt0) cc_final: 0.6618 (mt-10) REVERT: G 176 ILE cc_start: 0.8145 (tp) cc_final: 0.7894 (tp) REVERT: G 183 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7389 (mm-30) REVERT: G 186 GLU cc_start: 0.6857 (mt-10) cc_final: 0.6505 (mt-10) REVERT: G 189 ASP cc_start: 0.7995 (m-30) cc_final: 0.7650 (m-30) REVERT: G 194 GLU cc_start: 0.6694 (tp30) cc_final: 0.6099 (tp30) REVERT: G 206 CYS cc_start: 0.8522 (t) cc_final: 0.7771 (p) REVERT: G 212 GLU cc_start: 0.7665 (mm-30) cc_final: 0.7287 (mm-30) REVERT: G 219 GLU cc_start: 0.6835 (tp30) cc_final: 0.6200 (tp30) REVERT: G 225 LYS cc_start: 0.8285 (mmpt) cc_final: 0.7920 (mmpt) REVERT: G 232 LYS cc_start: 0.8446 (mttt) cc_final: 0.7861 (mtmm) REVERT: G 244 ASP cc_start: 0.7456 (m-30) cc_final: 0.6735 (m-30) REVERT: G 249 ARG cc_start: 0.7613 (mtp85) cc_final: 0.7396 (mtp85) REVERT: G 259 MET cc_start: 0.6694 (mmt) cc_final: 0.6417 (mmp) REVERT: G 265 LYS cc_start: 0.7746 (ttpt) cc_final: 0.7345 (ttpp) REVERT: G 295 VAL cc_start: 0.8190 (t) cc_final: 0.7915 (m) REVERT: G 323 ILE cc_start: 0.8089 (mt) cc_final: 0.7775 (mt) REVERT: G 326 ILE cc_start: 0.7938 (mt) cc_final: 0.7652 (tp) REVERT: G 346 SER cc_start: 0.7994 (m) cc_final: 0.7645 (p) REVERT: G 356 ASP cc_start: 0.6893 (t0) cc_final: 0.6587 (t0) REVERT: G 357 ARG cc_start: 0.7690 (mtt90) cc_final: 0.7368 (mtt90) REVERT: G 370 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7003 (mt-10) REVERT: G 372 LYS cc_start: 0.8118 (ttmt) cc_final: 0.7816 (ttpp) REVERT: G 378 ARG cc_start: 0.7715 (mmm160) cc_final: 0.7341 (mmm160) REVERT: G 381 THR cc_start: 0.8150 (m) cc_final: 0.7777 (p) REVERT: G 382 GLU cc_start: 0.7167 (mt-10) cc_final: 0.6815 (mt-10) REVERT: G 384 ILE cc_start: 0.8440 (mt) cc_final: 0.8022 (pt) REVERT: G 415 LEU cc_start: 0.7875 (mt) cc_final: 0.7605 (mt) REVERT: G 432 GLU cc_start: 0.7059 (tt0) cc_final: 0.6768 (tt0) REVERT: G 439 ASP cc_start: 0.7513 (p0) cc_final: 0.7274 (p0) REVERT: G 441 LYS cc_start: 0.8238 (mttt) cc_final: 0.7896 (mttp) REVERT: G 445 LYS cc_start: 0.8000 (mttm) cc_final: 0.7653 (mttm) REVERT: H 46 MET cc_start: 0.7221 (mtp) cc_final: 0.6783 (mtp) REVERT: H 53 ARG cc_start: 0.7859 (mtp180) cc_final: 0.7436 (mtp180) REVERT: H 71 ARG cc_start: 0.8154 (mmt90) cc_final: 0.7829 (mmt90) REVERT: H 90 MET cc_start: 0.7567 (mtm) cc_final: 0.7288 (ttm) REVERT: H 98 THR cc_start: 0.7990 (m) cc_final: 0.7560 (p) REVERT: H 113 MET cc_start: 0.6870 (ptt) cc_final: 0.6505 (ptp) REVERT: H 132 LYS cc_start: 0.7809 (ttmm) cc_final: 0.7575 (ttmm) REVERT: H 133 GLU cc_start: 0.7226 (tt0) cc_final: 0.6745 (tt0) REVERT: H 146 GLN cc_start: 0.7406 (tm-30) cc_final: 0.6827 (tm-30) REVERT: H 160 LYS cc_start: 0.8059 (mttt) cc_final: 0.7724 (mttt) REVERT: H 167 GLU cc_start: 0.7409 (mt-10) cc_final: 0.6829 (mp0) REVERT: H 177 LYS cc_start: 0.8001 (ptpt) cc_final: 0.7657 (ptpt) REVERT: H 196 ASP cc_start: 0.7087 (m-30) cc_final: 0.6681 (m-30) REVERT: H 197 LYS cc_start: 0.8603 (mtpt) cc_final: 0.8208 (ttmm) REVERT: H 204 LYS cc_start: 0.7945 (mtpt) cc_final: 0.7418 (mttp) REVERT: H 216 ASP cc_start: 0.6702 (OUTLIER) cc_final: 0.6293 (t0) REVERT: H 237 GLU cc_start: 0.7263 (tt0) cc_final: 0.6437 (tt0) REVERT: H 246 GLU cc_start: 0.7539 (mt-10) cc_final: 0.6963 (mt-10) REVERT: H 248 ASP cc_start: 0.7171 (m-30) cc_final: 0.6734 (m-30) REVERT: H 258 LEU cc_start: 0.8156 (mt) cc_final: 0.7898 (mm) REVERT: H 274 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7081 (mt-10) REVERT: H 275 GLN cc_start: 0.7484 (mm110) cc_final: 0.7212 (mm110) REVERT: H 277 ASN cc_start: 0.7708 (m-40) cc_final: 0.7246 (m-40) REVERT: H 300 GLU cc_start: 0.6951 (mp0) cc_final: 0.6693 (mp0) REVERT: H 332 ILE cc_start: 0.8361 (mt) cc_final: 0.8015 (tt) REVERT: H 335 ILE cc_start: 0.7827 (mt) cc_final: 0.7475 (mt) REVERT: H 342 SER cc_start: 0.7262 (m) cc_final: 0.6766 (t) REVERT: H 349 ASP cc_start: 0.8059 (p0) cc_final: 0.7519 (p0) REVERT: H 352 ASP cc_start: 0.7239 (m-30) cc_final: 0.6754 (m-30) REVERT: H 369 GLN cc_start: 0.7781 (tp-100) cc_final: 0.7240 (tt0) REVERT: H 385 ASP cc_start: 0.7871 (m-30) cc_final: 0.7549 (m-30) REVERT: H 404 GLN cc_start: 0.7337 (mt0) cc_final: 0.6734 (mt0) REVERT: H 416 ARG cc_start: 0.7585 (ptt90) cc_final: 0.7243 (ptt-90) REVERT: H 441 GLN cc_start: 0.7744 (mt0) cc_final: 0.7539 (mt0) REVERT: I 17 SER cc_start: 0.8259 (m) cc_final: 0.7497 (t) REVERT: I 21 VAL cc_start: 0.7761 (t) cc_final: 0.7511 (m) REVERT: I 26 LEU cc_start: 0.8343 (mt) cc_final: 0.7981 (mt) REVERT: I 33 LYS cc_start: 0.7980 (mttt) cc_final: 0.7711 (mttm) REVERT: I 54 GLU cc_start: 0.7388 (mm-30) cc_final: 0.7062 (mm-30) REVERT: I 76 LYS cc_start: 0.7472 (mtmm) cc_final: 0.7234 (mtmt) REVERT: I 79 LEU cc_start: 0.8497 (mt) cc_final: 0.8206 (mm) REVERT: I 89 SER cc_start: 0.8126 (m) cc_final: 0.7804 (t) REVERT: I 114 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6682 (mt-10) REVERT: I 126 GLU cc_start: 0.7478 (tp30) cc_final: 0.7243 (tp30) REVERT: I 138 LEU cc_start: 0.8448 (tp) cc_final: 0.8199 (tp) REVERT: I 142 GLU cc_start: 0.6830 (tm-30) cc_final: 0.6369 (tm-30) REVERT: I 154 ILE cc_start: 0.8196 (mt) cc_final: 0.7921 (mm) REVERT: I 157 VAL cc_start: 0.8727 (t) cc_final: 0.8475 (m) REVERT: I 165 LYS cc_start: 0.7992 (mttm) cc_final: 0.7448 (mmmm) REVERT: I 167 THR cc_start: 0.7616 (m) cc_final: 0.7232 (p) REVERT: I 168 LYS cc_start: 0.7801 (tttp) cc_final: 0.7451 (mtpp) REVERT: I 176 ILE cc_start: 0.8275 (mt) cc_final: 0.7941 (mm) REVERT: I 182 LYS cc_start: 0.7965 (mttm) cc_final: 0.7614 (ttmm) REVERT: I 183 GLU cc_start: 0.7380 (mm-30) cc_final: 0.7031 (mm-30) REVERT: I 189 ASP cc_start: 0.7296 (m-30) cc_final: 0.7010 (m-30) REVERT: I 212 GLU cc_start: 0.7252 (pt0) cc_final: 0.6985 (pt0) REVERT: I 215 LEU cc_start: 0.8246 (tp) cc_final: 0.7963 (mt) REVERT: I 231 LYS cc_start: 0.8183 (mttt) cc_final: 0.7933 (mmmt) REVERT: I 232 LYS cc_start: 0.7820 (tttp) cc_final: 0.7561 (tppt) REVERT: I 258 SER cc_start: 0.8567 (m) cc_final: 0.8347 (p) REVERT: I 278 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7253 (mm-30) REVERT: I 279 ILE cc_start: 0.8098 (mt) cc_final: 0.7742 (mm) REVERT: I 359 MET cc_start: 0.7513 (mtp) cc_final: 0.7276 (mtm) REVERT: I 399 THR cc_start: 0.8127 (m) cc_final: 0.7879 (p) REVERT: I 400 LYS cc_start: 0.8114 (mtpp) cc_final: 0.7364 (mmtp) REVERT: I 405 TYR cc_start: 0.7802 (t80) cc_final: 0.7388 (t80) REVERT: I 427 LYS cc_start: 0.8508 (tttt) cc_final: 0.8053 (tttm) REVERT: I 431 GLU cc_start: 0.6831 (tp30) cc_final: 0.5949 (tp30) REVERT: I 435 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7326 (mm-30) REVERT: J 38 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7169 (mm-30) REVERT: J 40 ARG cc_start: 0.7418 (mtt90) cc_final: 0.7056 (mtt90) REVERT: J 46 MET cc_start: 0.7254 (mmt) cc_final: 0.6690 (mmm) REVERT: J 83 LYS cc_start: 0.8026 (mtmm) cc_final: 0.7477 (mtmm) REVERT: J 88 MET cc_start: 0.7446 (mmp) cc_final: 0.7106 (mmm) REVERT: J 113 MET cc_start: 0.8412 (ptt) cc_final: 0.7982 (ptp) REVERT: J 125 ARG cc_start: 0.7266 (mtt180) cc_final: 0.7052 (mtt-85) REVERT: J 133 GLU cc_start: 0.7314 (pt0) cc_final: 0.7022 (pt0) REVERT: J 144 GLU cc_start: 0.7553 (tt0) cc_final: 0.7162 (tt0) REVERT: J 164 LYS cc_start: 0.8390 (pttt) cc_final: 0.7867 (ttpp) REVERT: J 169 GLU cc_start: 0.7540 (tt0) cc_final: 0.7057 (tt0) REVERT: J 183 THR cc_start: 0.8124 (m) cc_final: 0.7754 (p) REVERT: J 233 GLN cc_start: 0.7851 (tt0) cc_final: 0.7589 (tt0) REVERT: J 234 LYS cc_start: 0.7627 (mtpt) cc_final: 0.7404 (mtpt) REVERT: J 236 LYS cc_start: 0.7627 (mtpt) cc_final: 0.7367 (mtpt) REVERT: J 252 SER cc_start: 0.7995 (p) cc_final: 0.7769 (m) REVERT: J 255 GLN cc_start: 0.8128 (mm110) cc_final: 0.7909 (mm110) REVERT: J 260 LEU cc_start: 0.7726 (mt) cc_final: 0.7515 (mt) REVERT: J 269 LYS cc_start: 0.7905 (mmtp) cc_final: 0.7661 (mmtp) REVERT: J 279 LYS cc_start: 0.8281 (tppt) cc_final: 0.7466 (mmmm) REVERT: J 288 LYS cc_start: 0.8372 (mttm) cc_final: 0.7951 (mtmm) REVERT: J 303 MET cc_start: 0.7225 (mmp) cc_final: 0.6368 (mmm) REVERT: J 336 ARG cc_start: 0.7910 (mtp180) cc_final: 0.7408 (mtm180) REVERT: J 361 PRO cc_start: 0.7740 (Cg_exo) cc_final: 0.7490 (Cg_endo) REVERT: J 362 TYR cc_start: 0.8301 (m-80) cc_final: 0.8014 (m-80) REVERT: J 393 ILE cc_start: 0.8081 (mt) cc_final: 0.7835 (mm) REVERT: J 400 ARG cc_start: 0.7142 (mtm-85) cc_final: 0.6735 (mtp180) REVERT: J 404 GLN cc_start: 0.7832 (mt0) cc_final: 0.7377 (mt0) REVERT: J 416 ARG cc_start: 0.7674 (ptt90) cc_final: 0.7457 (ptt-90) REVERT: J 417 LYS cc_start: 0.8247 (mmtm) cc_final: 0.8000 (mmtm) REVERT: J 420 GLU cc_start: 0.7407 (tt0) cc_final: 0.6864 (tt0) REVERT: J 422 GLN cc_start: 0.7874 (mm-40) cc_final: 0.7327 (mp10) REVERT: J 426 ILE cc_start: 0.8378 (mt) cc_final: 0.8155 (mm) REVERT: J 427 LYS cc_start: 0.7818 (mttm) cc_final: 0.7501 (mmmm) REVERT: J 444 LYS cc_start: 0.7974 (mmmm) cc_final: 0.7559 (mmmm) REVERT: J 446 TYR cc_start: 0.6844 (m-80) cc_final: 0.6482 (m-80) REVERT: J 447 GLN cc_start: 0.7373 (pt0) cc_final: 0.7107 (pt0) REVERT: Q 33 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.8292 (tt) REVERT: Q 36 LYS cc_start: 0.8479 (mmtp) cc_final: 0.8194 (mmtp) REVERT: Q 56 GLU cc_start: 0.7285 (tt0) cc_final: 0.6597 (mt-10) REVERT: R 56 SER cc_start: 0.7891 (t) cc_final: 0.7517 (p) REVERT: R 62 MET cc_start: 0.6459 (mmm) cc_final: 0.6108 (mmm) REVERT: R 79 ARG cc_start: 0.7392 (mtm-85) cc_final: 0.7066 (ttm-80) REVERT: R 84 ASN cc_start: 0.8550 (m-40) cc_final: 0.7953 (m110) REVERT: R 100 LEU cc_start: 0.8665 (mt) cc_final: 0.8314 (mt) REVERT: R 109 HIS cc_start: 0.7853 (m-70) cc_final: 0.6742 (m90) REVERT: R 113 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7172 (mm-30) REVERT: S 32 ARG cc_start: 0.8501 (ttp-110) cc_final: 0.8241 (ttp-110) REVERT: S 39 TYR cc_start: 0.8182 (m-80) cc_final: 0.7978 (m-80) REVERT: S 54 VAL cc_start: 0.8806 (t) cc_final: 0.8551 (m) REVERT: S 93 LEU cc_start: 0.8398 (mt) cc_final: 0.8111 (mm) REVERT: S 95 LYS cc_start: 0.8410 (ttmt) cc_final: 0.8108 (ttmt) REVERT: T 43 LYS cc_start: 0.8740 (mttt) cc_final: 0.8385 (mttp) REVERT: T 47 GLN cc_start: 0.7710 (mt0) cc_final: 0.7354 (mt0) REVERT: T 59 MET cc_start: 0.8262 (tpp) cc_final: 0.7903 (tpp) REVERT: T 70 PHE cc_start: 0.8339 (t80) cc_final: 0.8111 (t80) REVERT: T 76 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7447 (mm-30) REVERT: T 93 GLU cc_start: 0.7679 (mp0) cc_final: 0.7320 (mp0) REVERT: T 95 GLN cc_start: 0.8672 (tt0) cc_final: 0.8433 (tt0) REVERT: T 96 THR cc_start: 0.8647 (m) cc_final: 0.8334 (p) REVERT: T 108 LYS cc_start: 0.7737 (mtmm) cc_final: 0.7345 (mtmm) REVERT: T 120 LYS cc_start: 0.8135 (tttp) cc_final: 0.7788 (ttmm) REVERT: U 124 ILE cc_start: 0.8434 (mt) cc_final: 0.8209 (mm) REVERT: U 126 LEU cc_start: 0.8191 (tp) cc_final: 0.7815 (tp) REVERT: U 131 ARG cc_start: 0.7979 (ttm170) cc_final: 0.7633 (mtp85) REVERT: V 31 LYS cc_start: 0.7646 (mtmm) cc_final: 0.7241 (mtmm) REVERT: W 41 TYR cc_start: 0.7716 (m-80) cc_final: 0.7156 (m-10) REVERT: W 96 SER cc_start: 0.8068 (p) cc_final: 0.7720 (m) REVERT: W 100 LEU cc_start: 0.7728 (mp) cc_final: 0.7501 (mm) REVERT: W 109 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7975 (mt) REVERT: W 128 ARG cc_start: 0.8342 (mtp180) cc_final: 0.8029 (mtp-110) REVERT: W 129 ARG cc_start: 0.7722 (ttt180) cc_final: 0.7466 (ttt180) REVERT: X 30 THR cc_start: 0.8448 (OUTLIER) cc_final: 0.7869 (p) REVERT: X 66 ILE cc_start: 0.8767 (mt) cc_final: 0.8535 (mm) REVERT: X 77 LYS cc_start: 0.8496 (mtmm) cc_final: 0.8233 (mtmm) REVERT: X 84 MET cc_start: 0.7971 (tpt) cc_final: 0.7746 (tpp) REVERT: X 88 TYR cc_start: 0.8172 (m-10) cc_final: 0.7736 (m-80) outliers start: 95 outliers final: 68 residues processed: 1514 average time/residue: 0.3012 time to fit residues: 708.7581 Evaluate side-chains 1528 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 1455 time to evaluate : 1.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 679 MET Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 1940 SER Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 346 ILE Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 221 VAL Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 397 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 19 SER Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 243 LEU Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 385 ASN Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 116 LYS Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 262 optimal weight: 0.0870 chunk 398 optimal weight: 0.9990 chunk 14 optimal weight: 6.9990 chunk 404 optimal weight: 0.9990 chunk 55 optimal weight: 0.3980 chunk 183 optimal weight: 0.0980 chunk 346 optimal weight: 0.9980 chunk 388 optimal weight: 0.7980 chunk 391 optimal weight: 6.9990 chunk 70 optimal weight: 0.9980 chunk 121 optimal weight: 5.9990 overall best weight: 0.4758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 902 ASN A1896 GLN A2007 GLN A2181 ASN E 241 HIS F 44 GLN G 289 GLN G 316 HIS G 369 GLN G 380 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 335 ASN I 392 ASN ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 25 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.122481 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.102891 restraints weight = 78591.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.106088 restraints weight = 38651.983| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.108175 restraints weight = 22565.127| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3430 r_free = 0.3430 target = 0.109567 restraints weight = 15044.545| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3444 r_free = 0.3444 target = 0.110480 restraints weight = 11140.007| |-----------------------------------------------------------------------------| r_work (final): 0.3428 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7214 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 44224 Z= 0.132 Angle : 0.581 9.768 60880 Z= 0.309 Chirality : 0.043 0.290 6937 Planarity : 0.004 0.076 6837 Dihedral : 21.532 170.357 8214 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 2.35 % Allowed : 14.41 % Favored : 83.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.71 (0.12), residues: 4651 helix: 1.89 (0.11), residues: 2341 sheet: 0.68 (0.19), residues: 700 loop : 0.35 (0.15), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG I 362 TYR 0.032 0.001 TYR A 621 PHE 0.039 0.001 PHE C 241 TRP 0.047 0.002 TRP A 759 HIS 0.010 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00265 / 0.13 (44216) covalent geometry : angle 0.58025 / 0.31 (60871) hydrogen bonds : bond 0.04237 / 2.80 ( 2157) hydrogen bonds : angle 3.88101 / 2.78 ( 5922) metal coordination : bond 0.00705 / 0.30 ( 8) metal coordination : angle 1.94597 / 0.86 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1587 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 1492 time to evaluate : 1.557 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: A 635 LYS cc_start: 0.8583 (tppt) cc_final: 0.7946 (tppt) REVERT: A 654 ILE cc_start: 0.8505 (mt) cc_final: 0.8245 (pt) REVERT: A 684 MET cc_start: 0.7466 (tpt) cc_final: 0.7185 (tpt) REVERT: A 686 LEU cc_start: 0.8275 (mt) cc_final: 0.8006 (mt) REVERT: A 688 ARG cc_start: 0.8261 (ttt180) cc_final: 0.7863 (tmt170) REVERT: A 742 TYR cc_start: 0.6477 (OUTLIER) cc_final: 0.6042 (m-80) REVERT: A 766 ASN cc_start: 0.7881 (m110) cc_final: 0.7270 (p0) REVERT: A 769 ARG cc_start: 0.6655 (mmm-85) cc_final: 0.5750 (mmm-85) REVERT: A 788 LEU cc_start: 0.8184 (mt) cc_final: 0.7811 (mt) REVERT: A 789 MET cc_start: 0.7198 (mmp) cc_final: 0.6758 (mmp) REVERT: A 822 ASN cc_start: 0.8174 (t0) cc_final: 0.7829 (m-40) REVERT: A 827 LYS cc_start: 0.8488 (mtpt) cc_final: 0.8064 (mtpt) REVERT: A 828 ARG cc_start: 0.8375 (mtm110) cc_final: 0.8095 (mtm110) REVERT: A 851 LYS cc_start: 0.8126 (mmtp) cc_final: 0.7760 (mmtp) REVERT: A 860 ARG cc_start: 0.6570 (ptp-110) cc_final: 0.6359 (ptp-110) REVERT: A 971 ARG cc_start: 0.7609 (mtt90) cc_final: 0.7043 (mtm-85) REVERT: A 1890 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7413 (tp30) REVERT: A 1899 GLU cc_start: 0.7218 (mt-10) cc_final: 0.6974 (mt-10) REVERT: A 1902 GLU cc_start: 0.7348 (tp30) cc_final: 0.6644 (tp30) REVERT: A 1909 GLU cc_start: 0.6909 (mt-10) cc_final: 0.6573 (tp30) REVERT: A 1948 PHE cc_start: 0.7630 (t80) cc_final: 0.7025 (t80) REVERT: A 1952 THR cc_start: 0.7799 (p) cc_final: 0.7342 (p) REVERT: A 1953 GLU cc_start: 0.6547 (mm-30) cc_final: 0.6194 (mm-30) REVERT: A 1963 GLN cc_start: 0.8069 (tp40) cc_final: 0.7341 (tm-30) REVERT: A 1967 ASP cc_start: 0.7604 (m-30) cc_final: 0.7239 (m-30) REVERT: A 1977 ILE cc_start: 0.8211 (mt) cc_final: 0.7920 (mm) REVERT: A 2002 ARG cc_start: 0.7825 (mtt90) cc_final: 0.7540 (mtm-85) REVERT: A 2029 ARG cc_start: 0.7468 (mmm-85) cc_final: 0.7112 (mtp180) REVERT: A 2038 ILE cc_start: 0.7913 (mt) cc_final: 0.7662 (tp) REVERT: A 2041 ASP cc_start: 0.7352 (m-30) cc_final: 0.7045 (m-30) REVERT: A 2048 LEU cc_start: 0.8494 (tp) cc_final: 0.8278 (tp) REVERT: A 2052 LEU cc_start: 0.8507 (mt) cc_final: 0.8289 (mt) REVERT: A 2101 LEU cc_start: 0.8373 (mt) cc_final: 0.8155 (mm) REVERT: A 2110 ARG cc_start: 0.7537 (ttm110) cc_final: 0.7306 (ttp-110) REVERT: A 2117 SER cc_start: 0.5944 (t) cc_final: 0.5472 (p) REVERT: A 2131 ASP cc_start: 0.8134 (p0) cc_final: 0.7832 (p0) REVERT: A 2168 SER cc_start: 0.7737 (m) cc_final: 0.7364 (t) REVERT: B 133 MET cc_start: 0.5602 (mmt) cc_final: 0.5257 (mmt) REVERT: B 277 TRP cc_start: 0.7331 (m100) cc_final: 0.6422 (m100) REVERT: C 31 ARG cc_start: 0.7000 (mtt180) cc_final: 0.6778 (mtt90) REVERT: C 72 ARG cc_start: 0.6875 (ttt180) cc_final: 0.6554 (tpp80) REVERT: C 73 GLN cc_start: 0.7648 (mt0) cc_final: 0.7104 (mm-40) REVERT: C 74 VAL cc_start: 0.8333 (m) cc_final: 0.8108 (p) REVERT: C 164 LYS cc_start: 0.6887 (tppp) cc_final: 0.6038 (ttmm) REVERT: C 188 ILE cc_start: 0.8611 (mt) cc_final: 0.8177 (mm) REVERT: C 194 HIS cc_start: 0.7278 (t70) cc_final: 0.6871 (t70) REVERT: C 310 GLN cc_start: 0.8347 (mt0) cc_final: 0.7861 (mt0) REVERT: C 336 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6667 (mm-30) REVERT: C 358 TYR cc_start: 0.7521 (t80) cc_final: 0.6932 (t80) REVERT: C 366 ILE cc_start: 0.8482 (tp) cc_final: 0.8133 (tp) REVERT: C 382 TYR cc_start: 0.5638 (t80) cc_final: 0.5367 (t80) REVERT: D 25 GLN cc_start: 0.8393 (tp40) cc_final: 0.7809 (tp40) REVERT: D 29 ASN cc_start: 0.8278 (m-40) cc_final: 0.7946 (m-40) REVERT: D 101 TYR cc_start: 0.7544 (t80) cc_final: 0.7197 (t80) REVERT: E 17 SER cc_start: 0.8471 (m) cc_final: 0.7766 (p) REVERT: E 37 SER cc_start: 0.8112 (m) cc_final: 0.7771 (p) REVERT: E 43 GLU cc_start: 0.6423 (mp0) cc_final: 0.5824 (mp0) REVERT: E 44 ASN cc_start: 0.7596 (t0) cc_final: 0.6971 (m110) REVERT: E 47 GLU cc_start: 0.6913 (mt-10) cc_final: 0.6461 (mp0) REVERT: E 105 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6877 (mt-10) REVERT: E 114 GLU cc_start: 0.7227 (mt-10) cc_final: 0.6719 (mm-30) REVERT: E 122 LEU cc_start: 0.8447 (tp) cc_final: 0.8011 (tp) REVERT: E 123 ARG cc_start: 0.7531 (mtp85) cc_final: 0.7288 (mtp85) REVERT: E 125 LYS cc_start: 0.7890 (mttt) cc_final: 0.7320 (mtmm) REVERT: E 126 GLU cc_start: 0.7048 (tt0) cc_final: 0.6749 (tt0) REVERT: E 134 GLU cc_start: 0.7775 (tt0) cc_final: 0.7336 (tt0) REVERT: E 168 LYS cc_start: 0.7782 (ttmt) cc_final: 0.7447 (mmmm) REVERT: E 177 PHE cc_start: 0.8105 (t80) cc_final: 0.7615 (t80) REVERT: E 180 LEU cc_start: 0.8205 (mt) cc_final: 0.7819 (mm) REVERT: E 184 ARG cc_start: 0.7481 (mtm-85) cc_final: 0.7199 (mtm-85) REVERT: E 189 ASP cc_start: 0.7361 (m-30) cc_final: 0.7068 (m-30) REVERT: E 190 VAL cc_start: 0.8201 (t) cc_final: 0.7806 (p) REVERT: E 196 ASN cc_start: 0.7748 (m110) cc_final: 0.7471 (m110) REVERT: E 209 TYR cc_start: 0.7928 (m-80) cc_final: 0.7631 (m-80) REVERT: E 229 HIS cc_start: 0.8039 (t70) cc_final: 0.7476 (t70) REVERT: E 231 LYS cc_start: 0.8136 (mttp) cc_final: 0.7498 (mttp) REVERT: E 232 LYS cc_start: 0.8066 (tptt) cc_final: 0.7827 (tptt) REVERT: E 245 VAL cc_start: 0.7863 (t) cc_final: 0.7596 (m) REVERT: E 249 ARG cc_start: 0.7070 (OUTLIER) cc_final: 0.6636 (mmt-90) REVERT: E 287 ILE cc_start: 0.7587 (mt) cc_final: 0.7263 (mm) REVERT: E 303 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6310 (mm-30) REVERT: E 306 MET cc_start: 0.7463 (mmp) cc_final: 0.7020 (mmp) REVERT: E 332 ASN cc_start: 0.8193 (p0) cc_final: 0.7776 (p0) REVERT: E 369 GLN cc_start: 0.8029 (mp10) cc_final: 0.7797 (mp10) REVERT: E 371 MET cc_start: 0.8063 (mtt) cc_final: 0.7795 (mmm) REVERT: E 372 LYS cc_start: 0.8541 (mtpt) cc_final: 0.8285 (mtpt) REVERT: E 384 ILE cc_start: 0.8346 (mt) cc_final: 0.7829 (tt) REVERT: E 393 HIS cc_start: 0.8059 (t70) cc_final: 0.7784 (t70) REVERT: E 418 LYS cc_start: 0.7882 (ttmm) cc_final: 0.7587 (ttmm) REVERT: E 439 ASP cc_start: 0.7112 (p0) cc_final: 0.6656 (p0) REVERT: E 445 LYS cc_start: 0.7653 (mmtp) cc_final: 0.7372 (mmtp) REVERT: F 18 ARG cc_start: 0.7958 (mmm-85) cc_final: 0.7336 (mtp85) REVERT: F 40 ARG cc_start: 0.6791 (mtt90) cc_final: 0.6348 (mtt90) REVERT: F 46 MET cc_start: 0.6757 (mmm) cc_final: 0.6495 (tpp) REVERT: F 67 LYS cc_start: 0.7793 (tttp) cc_final: 0.7449 (tttp) REVERT: F 101 THR cc_start: 0.7861 (m) cc_final: 0.7162 (p) REVERT: F 107 GLU cc_start: 0.6865 (mt-10) cc_final: 0.6599 (mt-10) REVERT: F 115 LYS cc_start: 0.7918 (mtmt) cc_final: 0.7606 (ptpt) REVERT: F 117 GLU cc_start: 0.6769 (tp30) cc_final: 0.6268 (tp30) REVERT: F 121 GLN cc_start: 0.8273 (mt0) cc_final: 0.7742 (mt0) REVERT: F 130 ARG cc_start: 0.7797 (ttm170) cc_final: 0.7026 (ttp80) REVERT: F 131 ILE cc_start: 0.8462 (mt) cc_final: 0.8045 (pt) REVERT: F 171 ILE cc_start: 0.8347 (mt) cc_final: 0.8003 (mm) REVERT: F 178 MET cc_start: 0.7496 (tpp) cc_final: 0.7170 (tpp) REVERT: F 184 LYS cc_start: 0.8155 (mmtm) cc_final: 0.7865 (mmtm) REVERT: F 188 GLN cc_start: 0.7374 (mt0) cc_final: 0.6830 (pt0) REVERT: F 196 ASP cc_start: 0.7303 (t0) cc_final: 0.7086 (t0) REVERT: F 197 LYS cc_start: 0.8537 (mtpp) cc_final: 0.8210 (mmmm) REVERT: F 202 ILE cc_start: 0.7830 (mt) cc_final: 0.7603 (mm) REVERT: F 207 ARG cc_start: 0.7254 (mtp85) cc_final: 0.6083 (ttm170) REVERT: F 216 ASP cc_start: 0.7031 (m-30) cc_final: 0.6634 (m-30) REVERT: F 258 LEU cc_start: 0.7999 (mt) cc_final: 0.7563 (mt) REVERT: F 267 GLU cc_start: 0.7385 (mt-10) cc_final: 0.6867 (mt-10) REVERT: F 276 ILE cc_start: 0.7869 (mt) cc_final: 0.7532 (mt) REVERT: F 279 LYS cc_start: 0.7807 (tppp) cc_final: 0.7510 (tptp) REVERT: F 286 GLU cc_start: 0.6633 (mt-10) cc_final: 0.6420 (mt-10) REVERT: F 341 GLN cc_start: 0.7688 (mm-40) cc_final: 0.7211 (mt0) REVERT: F 365 LYS cc_start: 0.7865 (pttt) cc_final: 0.7581 (pttt) REVERT: F 368 LYS cc_start: 0.8447 (ttmt) cc_final: 0.8000 (ttmt) REVERT: F 379 ASP cc_start: 0.7916 (t0) cc_final: 0.7674 (t0) REVERT: F 389 VAL cc_start: 0.7669 (t) cc_final: 0.7375 (p) REVERT: F 391 THR cc_start: 0.7939 (m) cc_final: 0.7200 (p) REVERT: F 392 ARG cc_start: 0.7678 (ttp-110) cc_final: 0.7472 (ttp-110) REVERT: F 420 GLU cc_start: 0.7434 (tt0) cc_final: 0.6992 (tt0) REVERT: F 422 GLN cc_start: 0.7437 (mm-40) cc_final: 0.6863 (mm-40) REVERT: F 434 LEU cc_start: 0.7562 (mp) cc_final: 0.7189 (mp) REVERT: F 435 ASP cc_start: 0.7254 (p0) cc_final: 0.6609 (p0) REVERT: F 437 SER cc_start: 0.8148 (m) cc_final: 0.7639 (p) REVERT: F 440 THR cc_start: 0.8241 (m) cc_final: 0.7970 (p) REVERT: G 57 LYS cc_start: 0.8088 (mttt) cc_final: 0.7799 (mmtp) REVERT: G 60 LYS cc_start: 0.7783 (ptmt) cc_final: 0.7206 (ptmt) REVERT: G 61 MET cc_start: 0.7876 (mmm) cc_final: 0.7556 (mmm) REVERT: G 66 VAL cc_start: 0.8047 (t) cc_final: 0.7678 (m) REVERT: G 79 LEU cc_start: 0.7995 (mt) cc_final: 0.7631 (mt) REVERT: G 105 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6753 (mt-10) REVERT: G 107 LYS cc_start: 0.7866 (pttt) cc_final: 0.7543 (pttt) REVERT: G 110 GLU cc_start: 0.7279 (tp30) cc_final: 0.7005 (tp30) REVERT: G 114 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6895 (mt-10) REVERT: G 123 ARG cc_start: 0.7122 (tpp80) cc_final: 0.6836 (tpp80) REVERT: G 126 GLU cc_start: 0.7344 (mt-10) cc_final: 0.6614 (mt-10) REVERT: G 128 LYS cc_start: 0.8056 (tttt) cc_final: 0.7498 (tttm) REVERT: G 129 GLU cc_start: 0.6895 (tt0) cc_final: 0.6490 (mt-10) REVERT: G 177 PHE cc_start: 0.6525 (p90) cc_final: 0.6255 (p90) REVERT: G 183 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7428 (mm-30) REVERT: G 206 CYS cc_start: 0.8522 (t) cc_final: 0.7722 (p) REVERT: G 212 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7399 (mm-30) REVERT: G 219 GLU cc_start: 0.6938 (tp30) cc_final: 0.6308 (tp30) REVERT: G 225 LYS cc_start: 0.8313 (mmpt) cc_final: 0.7917 (mmpt) REVERT: G 232 LYS cc_start: 0.8449 (mttt) cc_final: 0.7874 (mtmm) REVERT: G 244 ASP cc_start: 0.7467 (m-30) cc_final: 0.6707 (m-30) REVERT: G 247 ASN cc_start: 0.8321 (m-40) cc_final: 0.8105 (m-40) REVERT: G 249 ARG cc_start: 0.7630 (mtp85) cc_final: 0.7298 (mtp85) REVERT: G 259 MET cc_start: 0.6638 (mmt) cc_final: 0.6332 (mmt) REVERT: G 265 LYS cc_start: 0.7762 (ttpt) cc_final: 0.7223 (ttpp) REVERT: G 295 VAL cc_start: 0.8102 (t) cc_final: 0.7778 (m) REVERT: G 323 ILE cc_start: 0.8090 (mt) cc_final: 0.7764 (mt) REVERT: G 326 ILE cc_start: 0.7927 (mt) cc_final: 0.7615 (tp) REVERT: G 356 ASP cc_start: 0.6933 (t0) cc_final: 0.6589 (t0) REVERT: G 357 ARG cc_start: 0.7788 (mtt90) cc_final: 0.7443 (mtt90) REVERT: G 370 GLU cc_start: 0.7562 (mt-10) cc_final: 0.7014 (mt-10) REVERT: G 372 LYS cc_start: 0.8031 (ttmt) cc_final: 0.7683 (ttpp) REVERT: G 378 ARG cc_start: 0.7716 (mmm160) cc_final: 0.7339 (mmm160) REVERT: G 381 THR cc_start: 0.8096 (m) cc_final: 0.7755 (p) REVERT: G 382 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6827 (mt-10) REVERT: G 384 ILE cc_start: 0.8429 (mt) cc_final: 0.8067 (pt) REVERT: G 397 ILE cc_start: 0.8131 (OUTLIER) cc_final: 0.7867 (tp) REVERT: G 404 ARG cc_start: 0.7632 (mtt90) cc_final: 0.7006 (ttm110) REVERT: G 415 LEU cc_start: 0.7854 (mt) cc_final: 0.7574 (mt) REVERT: G 432 GLU cc_start: 0.7110 (tt0) cc_final: 0.6746 (tt0) REVERT: G 439 ASP cc_start: 0.7516 (p0) cc_final: 0.7228 (p0) REVERT: G 441 LYS cc_start: 0.8298 (mttt) cc_final: 0.7954 (mttp) REVERT: G 445 LYS cc_start: 0.7962 (mttm) cc_final: 0.7665 (mttm) REVERT: H 46 MET cc_start: 0.7230 (mtp) cc_final: 0.6686 (mtp) REVERT: H 53 ARG cc_start: 0.7859 (mtp180) cc_final: 0.7403 (mtp180) REVERT: H 71 ARG cc_start: 0.8155 (mmt90) cc_final: 0.7892 (mmt90) REVERT: H 90 MET cc_start: 0.7621 (mtm) cc_final: 0.7374 (ttm) REVERT: H 98 THR cc_start: 0.8011 (m) cc_final: 0.7568 (p) REVERT: H 113 MET cc_start: 0.6815 (ptt) cc_final: 0.6467 (ptp) REVERT: H 133 GLU cc_start: 0.7223 (tt0) cc_final: 0.6889 (tt0) REVERT: H 135 THR cc_start: 0.7850 (m) cc_final: 0.7585 (t) REVERT: H 146 GLN cc_start: 0.7481 (tm-30) cc_final: 0.6844 (tm-30) REVERT: H 167 GLU cc_start: 0.7411 (mt-10) cc_final: 0.6783 (mp0) REVERT: H 177 LYS cc_start: 0.8052 (ptpt) cc_final: 0.7712 (ptpt) REVERT: H 196 ASP cc_start: 0.7065 (m-30) cc_final: 0.6719 (m-30) REVERT: H 197 LYS cc_start: 0.8557 (mtpt) cc_final: 0.8037 (ttmm) REVERT: H 216 ASP cc_start: 0.6638 (OUTLIER) cc_final: 0.6289 (t0) REVERT: H 246 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7331 (mt-10) REVERT: H 248 ASP cc_start: 0.7166 (m-30) cc_final: 0.6757 (m-30) REVERT: H 274 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7095 (mt-10) REVERT: H 275 GLN cc_start: 0.7466 (mm110) cc_final: 0.7228 (mm110) REVERT: H 277 ASN cc_start: 0.7609 (m-40) cc_final: 0.7204 (m-40) REVERT: H 282 GLU cc_start: 0.6956 (mt-10) cc_final: 0.6605 (mm-30) REVERT: H 300 GLU cc_start: 0.6933 (mp0) cc_final: 0.6602 (mp0) REVERT: H 332 ILE cc_start: 0.8313 (mt) cc_final: 0.8003 (tt) REVERT: H 334 ARG cc_start: 0.7469 (ttp80) cc_final: 0.7242 (ttp80) REVERT: H 335 ILE cc_start: 0.7809 (mt) cc_final: 0.7469 (mt) REVERT: H 342 SER cc_start: 0.7198 (m) cc_final: 0.6782 (t) REVERT: H 352 ASP cc_start: 0.7190 (m-30) cc_final: 0.6687 (m-30) REVERT: H 369 GLN cc_start: 0.7702 (tp-100) cc_final: 0.7146 (tt0) REVERT: H 385 ASP cc_start: 0.7855 (m-30) cc_final: 0.7539 (m-30) REVERT: H 404 GLN cc_start: 0.7345 (mt0) cc_final: 0.7044 (mt0) REVERT: H 416 ARG cc_start: 0.7519 (ptt90) cc_final: 0.7112 (ptt-90) REVERT: H 441 GLN cc_start: 0.7788 (mt0) cc_final: 0.7572 (mt0) REVERT: I 17 SER cc_start: 0.8274 (m) cc_final: 0.7480 (t) REVERT: I 26 LEU cc_start: 0.8312 (mt) cc_final: 0.7908 (mt) REVERT: I 33 LYS cc_start: 0.7939 (mttt) cc_final: 0.7643 (mttm) REVERT: I 54 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7080 (mm-30) REVERT: I 76 LYS cc_start: 0.7498 (mtmm) cc_final: 0.7132 (mtmt) REVERT: I 79 LEU cc_start: 0.8515 (mt) cc_final: 0.8205 (mm) REVERT: I 89 SER cc_start: 0.8079 (m) cc_final: 0.7834 (t) REVERT: I 114 GLU cc_start: 0.7196 (mt-10) cc_final: 0.6743 (mt-10) REVERT: I 138 LEU cc_start: 0.8413 (tp) cc_final: 0.8093 (tt) REVERT: I 142 GLU cc_start: 0.6855 (tm-30) cc_final: 0.6406 (tm-30) REVERT: I 154 ILE cc_start: 0.8151 (mt) cc_final: 0.7899 (mm) REVERT: I 157 VAL cc_start: 0.8717 (t) cc_final: 0.8404 (m) REVERT: I 165 LYS cc_start: 0.8036 (mttm) cc_final: 0.7433 (mmmm) REVERT: I 167 THR cc_start: 0.7661 (m) cc_final: 0.7213 (p) REVERT: I 168 LYS cc_start: 0.7842 (tttp) cc_final: 0.7330 (mtpp) REVERT: I 175 SER cc_start: 0.8230 (m) cc_final: 0.7897 (p) REVERT: I 176 ILE cc_start: 0.8223 (mt) cc_final: 0.7857 (mm) REVERT: I 182 LYS cc_start: 0.7972 (mttm) cc_final: 0.7635 (ttmm) REVERT: I 183 GLU cc_start: 0.7450 (mm-30) cc_final: 0.6980 (mm-30) REVERT: I 212 GLU cc_start: 0.7312 (pt0) cc_final: 0.6989 (pt0) REVERT: I 215 LEU cc_start: 0.8258 (tp) cc_final: 0.7962 (mt) REVERT: I 230 LYS cc_start: 0.8179 (mttm) cc_final: 0.7907 (mttp) REVERT: I 231 LYS cc_start: 0.8110 (mttt) cc_final: 0.7836 (mmmt) REVERT: I 232 LYS cc_start: 0.7832 (tttp) cc_final: 0.7332 (ttmm) REVERT: I 249 ARG cc_start: 0.6892 (mtp85) cc_final: 0.6480 (mpt-90) REVERT: I 267 LYS cc_start: 0.8146 (ttpp) cc_final: 0.7846 (ttpp) REVERT: I 278 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7262 (mm-30) REVERT: I 279 ILE cc_start: 0.8075 (mt) cc_final: 0.7756 (mm) REVERT: I 311 CYS cc_start: 0.8062 (m) cc_final: 0.7431 (m) REVERT: I 359 MET cc_start: 0.7443 (mtp) cc_final: 0.7215 (mtm) REVERT: I 399 THR cc_start: 0.8040 (m) cc_final: 0.7728 (p) REVERT: I 405 TYR cc_start: 0.7812 (t80) cc_final: 0.7318 (t80) REVERT: I 427 LYS cc_start: 0.8486 (tttt) cc_final: 0.7979 (tttm) REVERT: I 432 GLU cc_start: 0.7410 (tp30) cc_final: 0.7129 (tp30) REVERT: J 38 GLU cc_start: 0.7556 (mm-30) cc_final: 0.7174 (mm-30) REVERT: J 40 ARG cc_start: 0.7411 (mtt90) cc_final: 0.7056 (mtt90) REVERT: J 46 MET cc_start: 0.7305 (mmt) cc_final: 0.6658 (mmm) REVERT: J 83 LYS cc_start: 0.8056 (mtmm) cc_final: 0.7538 (mtmm) REVERT: J 88 MET cc_start: 0.7405 (mmp) cc_final: 0.6948 (mmm) REVERT: J 113 MET cc_start: 0.8406 (ptt) cc_final: 0.8014 (ptp) REVERT: J 115 LYS cc_start: 0.7565 (mtpt) cc_final: 0.7307 (mtpt) REVERT: J 121 GLN cc_start: 0.7482 (mt0) cc_final: 0.7050 (mt0) REVERT: J 125 ARG cc_start: 0.7261 (mtt180) cc_final: 0.7043 (mtt-85) REVERT: J 133 GLU cc_start: 0.7348 (pt0) cc_final: 0.7074 (pt0) REVERT: J 144 GLU cc_start: 0.7513 (tt0) cc_final: 0.7132 (tt0) REVERT: J 148 ASP cc_start: 0.6241 (m-30) cc_final: 0.6004 (m-30) REVERT: J 164 LYS cc_start: 0.8373 (pttt) cc_final: 0.7753 (ttpp) REVERT: J 169 GLU cc_start: 0.7550 (tt0) cc_final: 0.7066 (tt0) REVERT: J 183 THR cc_start: 0.8076 (m) cc_final: 0.7694 (p) REVERT: J 233 GLN cc_start: 0.7824 (tt0) cc_final: 0.7613 (tt0) REVERT: J 234 LYS cc_start: 0.7616 (mtpt) cc_final: 0.7405 (mtpt) REVERT: J 236 LYS cc_start: 0.7600 (mtpt) cc_final: 0.7351 (mtpt) REVERT: J 252 SER cc_start: 0.8003 (p) cc_final: 0.7789 (m) REVERT: J 255 GLN cc_start: 0.8116 (mm110) cc_final: 0.7901 (mm110) REVERT: J 269 LYS cc_start: 0.7890 (mmtp) cc_final: 0.7305 (mmtp) REVERT: J 279 LYS cc_start: 0.8258 (tppt) cc_final: 0.7456 (mmmm) REVERT: J 286 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6632 (mt-10) REVERT: J 288 LYS cc_start: 0.8353 (mttm) cc_final: 0.7949 (mtmm) REVERT: J 303 MET cc_start: 0.7188 (mmp) cc_final: 0.6383 (mmm) REVERT: J 336 ARG cc_start: 0.7921 (mtp180) cc_final: 0.7450 (mtm180) REVERT: J 361 PRO cc_start: 0.7603 (Cg_exo) cc_final: 0.7358 (Cg_endo) REVERT: J 362 TYR cc_start: 0.8260 (m-80) cc_final: 0.8053 (m-80) REVERT: J 392 ARG cc_start: 0.7119 (tpp80) cc_final: 0.6894 (tpp80) REVERT: J 393 ILE cc_start: 0.8059 (mt) cc_final: 0.7803 (mm) REVERT: J 400 ARG cc_start: 0.7117 (mtm-85) cc_final: 0.6676 (mtp180) REVERT: J 404 GLN cc_start: 0.7798 (mt0) cc_final: 0.7336 (mt0) REVERT: J 416 ARG cc_start: 0.7621 (ptt90) cc_final: 0.7212 (ptt-90) REVERT: J 417 LYS cc_start: 0.8242 (mmtm) cc_final: 0.8016 (mmtm) REVERT: J 420 GLU cc_start: 0.7392 (tt0) cc_final: 0.6865 (tt0) REVERT: J 422 GLN cc_start: 0.7864 (mm-40) cc_final: 0.7295 (mp-120) REVERT: J 426 ILE cc_start: 0.8367 (mt) cc_final: 0.8155 (mm) REVERT: J 427 LYS cc_start: 0.7743 (mttm) cc_final: 0.7417 (mmmm) REVERT: J 444 LYS cc_start: 0.7937 (mmmm) cc_final: 0.7532 (mmmm) REVERT: J 446 TYR cc_start: 0.6820 (m-80) cc_final: 0.6453 (m-80) REVERT: J 447 GLN cc_start: 0.7341 (pt0) cc_final: 0.7077 (pt0) REVERT: Q 36 LYS cc_start: 0.8452 (mmtp) cc_final: 0.8161 (mmtp) REVERT: R 56 SER cc_start: 0.7902 (t) cc_final: 0.7274 (p) REVERT: R 62 MET cc_start: 0.6455 (mmm) cc_final: 0.6091 (mmm) REVERT: R 79 ARG cc_start: 0.7361 (mtm-85) cc_final: 0.6886 (ttm-80) REVERT: R 84 ASN cc_start: 0.8526 (m-40) cc_final: 0.8143 (m110) REVERT: R 85 LYS cc_start: 0.8291 (mtmm) cc_final: 0.8048 (mmmm) REVERT: R 100 LEU cc_start: 0.8684 (mt) cc_final: 0.8341 (mt) REVERT: R 109 HIS cc_start: 0.7905 (m-70) cc_final: 0.6718 (m90) REVERT: R 113 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7126 (mm-30) REVERT: S 54 VAL cc_start: 0.8786 (t) cc_final: 0.8579 (m) REVERT: S 59 THR cc_start: 0.8426 (m) cc_final: 0.8050 (t) REVERT: S 93 LEU cc_start: 0.8404 (mt) cc_final: 0.8119 (mm) REVERT: S 95 LYS cc_start: 0.8392 (ttmt) cc_final: 0.8086 (ttmt) REVERT: T 43 LYS cc_start: 0.8743 (mttt) cc_final: 0.8380 (mttp) REVERT: T 59 MET cc_start: 0.8250 (tpp) cc_final: 0.7912 (tpp) REVERT: T 70 PHE cc_start: 0.8317 (t80) cc_final: 0.8104 (t80) REVERT: T 95 GLN cc_start: 0.8669 (tt0) cc_final: 0.8416 (tt0) REVERT: T 96 THR cc_start: 0.8585 (m) cc_final: 0.8108 (p) REVERT: T 108 LYS cc_start: 0.7776 (mtmm) cc_final: 0.7378 (mtmm) REVERT: T 120 LYS cc_start: 0.8138 (tttp) cc_final: 0.7794 (ttmm) REVERT: U 90 MET cc_start: 0.6196 (mmm) cc_final: 0.5731 (mmm) REVERT: U 126 LEU cc_start: 0.8234 (tp) cc_final: 0.7850 (tp) REVERT: U 131 ARG cc_start: 0.7930 (ttm170) cc_final: 0.7616 (mtp85) REVERT: V 31 LYS cc_start: 0.7641 (mtmm) cc_final: 0.7261 (mtmm) REVERT: V 71 THR cc_start: 0.8205 (m) cc_final: 0.7888 (p) REVERT: V 84 MET cc_start: 0.7280 (mmm) cc_final: 0.7017 (mmm) REVERT: W 41 TYR cc_start: 0.7471 (m-80) cc_final: 0.7088 (m-10) REVERT: W 63 ARG cc_start: 0.6419 (mmm-85) cc_final: 0.5770 (mmm-85) REVERT: W 74 ILE cc_start: 0.8631 (mp) cc_final: 0.8371 (mp) REVERT: W 96 SER cc_start: 0.8156 (p) cc_final: 0.7766 (m) REVERT: W 100 LEU cc_start: 0.7688 (mp) cc_final: 0.7473 (mm) REVERT: W 128 ARG cc_start: 0.8313 (mtp180) cc_final: 0.8000 (mtp-110) REVERT: W 129 ARG cc_start: 0.7727 (ttt180) cc_final: 0.7466 (ttt180) REVERT: X 30 THR cc_start: 0.8439 (OUTLIER) cc_final: 0.7876 (p) REVERT: X 58 LEU cc_start: 0.8100 (tp) cc_final: 0.7811 (tp) REVERT: X 66 ILE cc_start: 0.8766 (mt) cc_final: 0.8522 (mm) REVERT: X 72 TYR cc_start: 0.8208 (m-80) cc_final: 0.7874 (m-80) REVERT: X 77 LYS cc_start: 0.8467 (mtmm) cc_final: 0.8215 (mtpp) REVERT: X 84 MET cc_start: 0.7947 (tpt) cc_final: 0.7747 (tpp) REVERT: X 88 TYR cc_start: 0.8164 (m-10) cc_final: 0.7673 (m-80) outliers start: 95 outliers final: 68 residues processed: 1522 average time/residue: 0.3027 time to fit residues: 719.7303 Evaluate side-chains 1516 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 1443 time to evaluate : 1.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 679 MET Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 815 ILE Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2094 ARG Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2185 MET Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 68 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 397 ILE Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 169 GLN Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 243 LEU Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 116 LYS Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Chi-restraints excluded: chain X residue 97 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 148 optimal weight: 4.9990 chunk 444 optimal weight: 0.9980 chunk 245 optimal weight: 0.9990 chunk 253 optimal weight: 4.9990 chunk 254 optimal weight: 0.8980 chunk 408 optimal weight: 2.9990 chunk 288 optimal weight: 1.9990 chunk 145 optimal weight: 2.9990 chunk 480 optimal weight: 10.0000 chunk 39 optimal weight: 1.9990 chunk 88 optimal weight: 0.7980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 733 GLN A 753 ASN A 902 ASN A1896 GLN A2084 HIS A2181 ASN E 115 ASN ** E 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 408 GLN F 44 GLN G 289 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 84 GLN R 47 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.120546 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.101179 restraints weight = 79271.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.104467 restraints weight = 38072.675| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.106589 restraints weight = 21888.931| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 49)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.108005 restraints weight = 14454.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.108962 restraints weight = 10623.887| |-----------------------------------------------------------------------------| r_work (final): 0.3398 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7241 moved from start: 0.2580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 44224 Z= 0.186 Angle : 0.604 9.274 60880 Z= 0.321 Chirality : 0.044 0.300 6937 Planarity : 0.004 0.080 6837 Dihedral : 21.558 170.815 8214 Min Nonbonded Distance : 1.849 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 2.77 % Allowed : 15.89 % Favored : 81.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.58 (0.12), residues: 4651 helix: 1.79 (0.11), residues: 2344 sheet: 0.57 (0.19), residues: 693 loop : 0.28 (0.15), residues: 1614 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG J 334 TYR 0.032 0.002 TYR A 621 PHE 0.023 0.002 PHE C 241 TRP 0.071 0.003 TRP A 667 HIS 0.007 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00380 / 0.19 (44216) covalent geometry : angle 0.60322 / 0.32 (60871) hydrogen bonds : bond 0.04435 / 2.94 ( 2157) hydrogen bonds : angle 3.93970 / 2.83 ( 5922) metal coordination : bond 0.01377 / 0.59 ( 8) metal coordination : angle 1.92617 / 0.85 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1594 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 1482 time to evaluate : 1.569 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: A 635 LYS cc_start: 0.8587 (tppt) cc_final: 0.7978 (tppt) REVERT: A 654 ILE cc_start: 0.8502 (mt) cc_final: 0.8244 (pt) REVERT: A 663 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7296 (mp0) REVERT: A 684 MET cc_start: 0.7474 (tpt) cc_final: 0.7237 (tpt) REVERT: A 686 LEU cc_start: 0.8276 (mt) cc_final: 0.7987 (mt) REVERT: A 688 ARG cc_start: 0.8245 (ttt180) cc_final: 0.7881 (tmt170) REVERT: A 742 TYR cc_start: 0.6487 (OUTLIER) cc_final: 0.6011 (m-80) REVERT: A 766 ASN cc_start: 0.7921 (m110) cc_final: 0.7362 (p0) REVERT: A 788 LEU cc_start: 0.8194 (mt) cc_final: 0.7851 (mt) REVERT: A 789 MET cc_start: 0.7124 (mmp) cc_final: 0.6760 (mmp) REVERT: A 822 ASN cc_start: 0.8195 (t0) cc_final: 0.7886 (m-40) REVERT: A 827 LYS cc_start: 0.8512 (mtpt) cc_final: 0.8095 (mtpt) REVERT: A 828 ARG cc_start: 0.8387 (mtm110) cc_final: 0.8169 (mtm110) REVERT: A 833 LEU cc_start: 0.7798 (mm) cc_final: 0.7412 (mm) REVERT: A 851 LYS cc_start: 0.8144 (mmtp) cc_final: 0.7774 (mmtp) REVERT: A 860 ARG cc_start: 0.6595 (ptp-110) cc_final: 0.6305 (ptp-110) REVERT: A 1899 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6990 (mt-10) REVERT: A 1902 GLU cc_start: 0.7340 (tp30) cc_final: 0.6612 (tm-30) REVERT: A 1909 GLU cc_start: 0.6939 (mt-10) cc_final: 0.6674 (tp30) REVERT: A 1927 THR cc_start: 0.8226 (t) cc_final: 0.7679 (p) REVERT: A 1948 PHE cc_start: 0.7663 (t80) cc_final: 0.7144 (t80) REVERT: A 1952 THR cc_start: 0.7841 (p) cc_final: 0.7327 (p) REVERT: A 1963 GLN cc_start: 0.8079 (tp40) cc_final: 0.7334 (tm-30) REVERT: A 1967 ASP cc_start: 0.7650 (m-30) cc_final: 0.7284 (m-30) REVERT: A 1977 ILE cc_start: 0.8231 (mt) cc_final: 0.7921 (mm) REVERT: A 2002 ARG cc_start: 0.7844 (mtt90) cc_final: 0.7541 (mtm-85) REVERT: A 2023 ARG cc_start: 0.7697 (mmm160) cc_final: 0.6940 (tpp80) REVERT: A 2028 MET cc_start: 0.7546 (mtt) cc_final: 0.7153 (mtp) REVERT: A 2029 ARG cc_start: 0.7529 (mmm-85) cc_final: 0.7217 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8027 (mt) cc_final: 0.7747 (tp) REVERT: A 2041 ASP cc_start: 0.7370 (m-30) cc_final: 0.7083 (m-30) REVERT: A 2048 LEU cc_start: 0.8498 (tp) cc_final: 0.8297 (tp) REVERT: A 2101 LEU cc_start: 0.8359 (mt) cc_final: 0.8136 (mm) REVERT: A 2131 ASP cc_start: 0.8135 (p0) cc_final: 0.7911 (p0) REVERT: A 2134 VAL cc_start: 0.8723 (t) cc_final: 0.8504 (p) REVERT: A 2168 SER cc_start: 0.7918 (m) cc_final: 0.7526 (t) REVERT: B 133 MET cc_start: 0.5622 (mmt) cc_final: 0.5359 (mmt) REVERT: B 277 TRP cc_start: 0.7351 (m100) cc_final: 0.6458 (m100) REVERT: C 72 ARG cc_start: 0.6930 (ttt180) cc_final: 0.6692 (ttt180) REVERT: C 73 GLN cc_start: 0.7721 (mt0) cc_final: 0.7194 (mm-40) REVERT: C 74 VAL cc_start: 0.8334 (m) cc_final: 0.8085 (p) REVERT: C 112 ILE cc_start: 0.7746 (OUTLIER) cc_final: 0.7356 (pt) REVERT: C 160 TYR cc_start: 0.5422 (m-80) cc_final: 0.5076 (m-10) REVERT: C 310 GLN cc_start: 0.8357 (mt0) cc_final: 0.7917 (mt0) REVERT: C 332 ARG cc_start: 0.7785 (tpt-90) cc_final: 0.7287 (tpp-160) REVERT: C 358 TYR cc_start: 0.7551 (t80) cc_final: 0.6932 (t80) REVERT: C 366 ILE cc_start: 0.8460 (tp) cc_final: 0.8147 (tt) REVERT: D 25 GLN cc_start: 0.8406 (tp40) cc_final: 0.7833 (tp40) REVERT: D 29 ASN cc_start: 0.8324 (m-40) cc_final: 0.8014 (m-40) REVERT: D 101 TYR cc_start: 0.7680 (t80) cc_final: 0.7302 (t80) REVERT: E 37 SER cc_start: 0.8092 (m) cc_final: 0.7750 (p) REVERT: E 43 GLU cc_start: 0.6515 (mp0) cc_final: 0.5818 (mp0) REVERT: E 44 ASN cc_start: 0.7670 (t0) cc_final: 0.7090 (m110) REVERT: E 47 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6470 (mp0) REVERT: E 105 GLU cc_start: 0.7342 (mt-10) cc_final: 0.6862 (mt-10) REVERT: E 122 LEU cc_start: 0.8464 (tp) cc_final: 0.7987 (tp) REVERT: E 125 LYS cc_start: 0.7960 (mttt) cc_final: 0.7367 (mtmm) REVERT: E 126 GLU cc_start: 0.7021 (tt0) cc_final: 0.6762 (tt0) REVERT: E 132 GLU cc_start: 0.7408 (tt0) cc_final: 0.6836 (tt0) REVERT: E 134 GLU cc_start: 0.7804 (tt0) cc_final: 0.7351 (tt0) REVERT: E 168 LYS cc_start: 0.7754 (ttmt) cc_final: 0.7390 (mmmm) REVERT: E 177 PHE cc_start: 0.8089 (t80) cc_final: 0.7608 (t80) REVERT: E 180 LEU cc_start: 0.8216 (mt) cc_final: 0.7826 (mm) REVERT: E 181 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7612 (mm110) REVERT: E 182 LYS cc_start: 0.7327 (mmmt) cc_final: 0.7121 (mptt) REVERT: E 184 ARG cc_start: 0.7506 (mtm-85) cc_final: 0.7252 (mtm-85) REVERT: E 189 ASP cc_start: 0.7424 (m-30) cc_final: 0.7127 (m-30) REVERT: E 190 VAL cc_start: 0.8175 (t) cc_final: 0.7739 (p) REVERT: E 194 GLU cc_start: 0.7469 (tt0) cc_final: 0.7261 (tt0) REVERT: E 209 TYR cc_start: 0.7943 (m-80) cc_final: 0.7621 (m-80) REVERT: E 229 HIS cc_start: 0.8047 (t70) cc_final: 0.7084 (t70) REVERT: E 231 LYS cc_start: 0.8154 (mttp) cc_final: 0.7511 (mttp) REVERT: E 232 LYS cc_start: 0.8127 (tptt) cc_final: 0.7876 (tptt) REVERT: E 245 VAL cc_start: 0.7902 (t) cc_final: 0.7577 (m) REVERT: E 247 ASN cc_start: 0.8138 (m-40) cc_final: 0.7934 (m-40) REVERT: E 249 ARG cc_start: 0.7050 (OUTLIER) cc_final: 0.6524 (mmt-90) REVERT: E 278 GLU cc_start: 0.7236 (mm-30) cc_final: 0.7010 (mm-30) REVERT: E 287 ILE cc_start: 0.7574 (mt) cc_final: 0.7255 (mm) REVERT: E 302 ASP cc_start: 0.6100 (t0) cc_final: 0.5635 (t0) REVERT: E 303 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6381 (mm-30) REVERT: E 332 ASN cc_start: 0.8229 (p0) cc_final: 0.7873 (p0) REVERT: E 371 MET cc_start: 0.8116 (mtt) cc_final: 0.7754 (mmm) REVERT: E 372 LYS cc_start: 0.8548 (mtpt) cc_final: 0.8286 (mtpt) REVERT: E 384 ILE cc_start: 0.8347 (mt) cc_final: 0.7833 (tt) REVERT: E 393 HIS cc_start: 0.8125 (t70) cc_final: 0.7842 (t70) REVERT: E 403 LEU cc_start: 0.8009 (tt) cc_final: 0.7700 (tp) REVERT: E 418 LYS cc_start: 0.7895 (ttmm) cc_final: 0.7611 (ttmm) REVERT: E 439 ASP cc_start: 0.7124 (p0) cc_final: 0.6677 (p0) REVERT: E 445 LYS cc_start: 0.7673 (mmtp) cc_final: 0.7401 (mmtp) REVERT: F 18 ARG cc_start: 0.7989 (mmm-85) cc_final: 0.7401 (mtp85) REVERT: F 40 ARG cc_start: 0.6761 (mtt90) cc_final: 0.6356 (mtt90) REVERT: F 46 MET cc_start: 0.6827 (mmm) cc_final: 0.6564 (tpp) REVERT: F 97 ASP cc_start: 0.7217 (m-30) cc_final: 0.6777 (t0) REVERT: F 101 THR cc_start: 0.7841 (m) cc_final: 0.7109 (p) REVERT: F 107 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6617 (mt-10) REVERT: F 115 LYS cc_start: 0.7950 (mtmt) cc_final: 0.7609 (ptpt) REVERT: F 117 GLU cc_start: 0.6771 (tp30) cc_final: 0.6299 (tp30) REVERT: F 121 GLN cc_start: 0.8245 (mt0) cc_final: 0.7709 (mt0) REVERT: F 130 ARG cc_start: 0.7798 (ttm170) cc_final: 0.7244 (ttp80) REVERT: F 131 ILE cc_start: 0.8400 (mt) cc_final: 0.7984 (pt) REVERT: F 160 LYS cc_start: 0.7179 (ttpt) cc_final: 0.6653 (mmmt) REVERT: F 171 ILE cc_start: 0.8367 (mt) cc_final: 0.8040 (mm) REVERT: F 178 MET cc_start: 0.7471 (tpp) cc_final: 0.7163 (tpp) REVERT: F 184 LYS cc_start: 0.8178 (mmtm) cc_final: 0.7910 (mmtm) REVERT: F 188 GLN cc_start: 0.7433 (mt0) cc_final: 0.6931 (pt0) REVERT: F 197 LYS cc_start: 0.8560 (mtpp) cc_final: 0.8265 (mmmm) REVERT: F 202 ILE cc_start: 0.7876 (mt) cc_final: 0.7665 (mm) REVERT: F 207 ARG cc_start: 0.7247 (mtp85) cc_final: 0.6354 (ttm-80) REVERT: F 216 ASP cc_start: 0.7091 (m-30) cc_final: 0.6664 (m-30) REVERT: F 258 LEU cc_start: 0.8002 (mt) cc_final: 0.7603 (mt) REVERT: F 267 GLU cc_start: 0.7492 (mt-10) cc_final: 0.6901 (mt-10) REVERT: F 276 ILE cc_start: 0.7881 (mt) cc_final: 0.7605 (mt) REVERT: F 279 LYS cc_start: 0.7852 (tppp) cc_final: 0.7570 (tptp) REVERT: F 286 GLU cc_start: 0.6766 (mt-10) cc_final: 0.6494 (mt-10) REVERT: F 341 GLN cc_start: 0.7688 (mm-40) cc_final: 0.7233 (mt0) REVERT: F 365 LYS cc_start: 0.7881 (pttt) cc_final: 0.7601 (pttt) REVERT: F 368 LYS cc_start: 0.8437 (ttmt) cc_final: 0.7985 (ttmt) REVERT: F 379 ASP cc_start: 0.7920 (t0) cc_final: 0.7669 (t0) REVERT: F 389 VAL cc_start: 0.7759 (t) cc_final: 0.7343 (p) REVERT: F 391 THR cc_start: 0.7986 (m) cc_final: 0.7255 (p) REVERT: F 392 ARG cc_start: 0.7705 (ttp-110) cc_final: 0.7179 (ttp-110) REVERT: F 420 GLU cc_start: 0.7367 (tt0) cc_final: 0.7005 (tt0) REVERT: F 422 GLN cc_start: 0.7617 (mm-40) cc_final: 0.7002 (mm-40) REVERT: F 434 LEU cc_start: 0.7403 (mp) cc_final: 0.7058 (mp) REVERT: F 435 ASP cc_start: 0.7223 (p0) cc_final: 0.6602 (p0) REVERT: F 437 SER cc_start: 0.8187 (m) cc_final: 0.7659 (p) REVERT: F 440 THR cc_start: 0.8262 (m) cc_final: 0.7985 (p) REVERT: G 60 LYS cc_start: 0.7760 (ptmt) cc_final: 0.7191 (ptmt) REVERT: G 66 VAL cc_start: 0.8046 (t) cc_final: 0.7697 (m) REVERT: G 79 LEU cc_start: 0.7991 (mt) cc_final: 0.7641 (mt) REVERT: G 105 GLU cc_start: 0.7085 (mt-10) cc_final: 0.6768 (mt-10) REVERT: G 107 LYS cc_start: 0.7921 (pttt) cc_final: 0.7693 (pttt) REVERT: G 110 GLU cc_start: 0.7214 (tp30) cc_final: 0.6972 (tp30) REVERT: G 114 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6903 (mt-10) REVERT: G 126 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6690 (mt-10) REVERT: G 128 LYS cc_start: 0.8023 (tttt) cc_final: 0.7690 (ttmm) REVERT: G 129 GLU cc_start: 0.6896 (tt0) cc_final: 0.6513 (mt-10) REVERT: G 177 PHE cc_start: 0.6540 (p90) cc_final: 0.6288 (p90) REVERT: G 194 GLU cc_start: 0.6667 (tp30) cc_final: 0.6152 (tp30) REVERT: G 206 CYS cc_start: 0.8520 (t) cc_final: 0.7729 (p) REVERT: G 212 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7305 (mm-30) REVERT: G 219 GLU cc_start: 0.6991 (tp30) cc_final: 0.6360 (tp30) REVERT: G 225 LYS cc_start: 0.8351 (mmpt) cc_final: 0.7956 (mmpt) REVERT: G 232 LYS cc_start: 0.8491 (mttt) cc_final: 0.7918 (mtmm) REVERT: G 244 ASP cc_start: 0.7404 (m-30) cc_final: 0.6711 (m-30) REVERT: G 249 ARG cc_start: 0.7632 (mtp85) cc_final: 0.7294 (mtp85) REVERT: G 259 MET cc_start: 0.6629 (mmt) cc_final: 0.6352 (mmt) REVERT: G 265 LYS cc_start: 0.7711 (ttpt) cc_final: 0.7291 (ttpp) REVERT: G 274 LYS cc_start: 0.8452 (ttmm) cc_final: 0.8195 (ttmt) REVERT: G 295 VAL cc_start: 0.8210 (t) cc_final: 0.7943 (m) REVERT: G 323 ILE cc_start: 0.8095 (OUTLIER) cc_final: 0.7740 (mt) REVERT: G 326 ILE cc_start: 0.7994 (mt) cc_final: 0.7713 (tp) REVERT: G 356 ASP cc_start: 0.6943 (t0) cc_final: 0.6644 (t0) REVERT: G 357 ARG cc_start: 0.7856 (mtt90) cc_final: 0.7481 (mtt90) REVERT: G 370 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7011 (mt-10) REVERT: G 372 LYS cc_start: 0.8123 (ttmt) cc_final: 0.7803 (ttpp) REVERT: G 378 ARG cc_start: 0.7696 (mmm160) cc_final: 0.7376 (mmm160) REVERT: G 381 THR cc_start: 0.8143 (m) cc_final: 0.7783 (p) REVERT: G 382 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6867 (mt-10) REVERT: G 384 ILE cc_start: 0.8416 (mt) cc_final: 0.8015 (pt) REVERT: G 397 ILE cc_start: 0.8087 (OUTLIER) cc_final: 0.7835 (tp) REVERT: G 404 ARG cc_start: 0.7431 (mtt90) cc_final: 0.6985 (ttm170) REVERT: G 415 LEU cc_start: 0.7913 (mt) cc_final: 0.7647 (mt) REVERT: G 431 GLU cc_start: 0.7349 (mt-10) cc_final: 0.7045 (mt-10) REVERT: G 432 GLU cc_start: 0.7010 (tt0) cc_final: 0.6756 (tt0) REVERT: G 439 ASP cc_start: 0.7489 (p0) cc_final: 0.7224 (p0) REVERT: G 441 LYS cc_start: 0.8268 (mttt) cc_final: 0.7968 (mttp) REVERT: G 445 LYS cc_start: 0.7956 (mttm) cc_final: 0.7635 (mttm) REVERT: H 46 MET cc_start: 0.7233 (mtp) cc_final: 0.6835 (mtp) REVERT: H 53 ARG cc_start: 0.7867 (mtp180) cc_final: 0.7451 (mtp180) REVERT: H 90 MET cc_start: 0.7644 (mtm) cc_final: 0.7383 (ttm) REVERT: H 98 THR cc_start: 0.8014 (m) cc_final: 0.7592 (p) REVERT: H 113 MET cc_start: 0.6792 (ptt) cc_final: 0.6389 (ptp) REVERT: H 125 ARG cc_start: 0.6973 (ttm170) cc_final: 0.6745 (ttp-170) REVERT: H 133 GLU cc_start: 0.7189 (tt0) cc_final: 0.6847 (tt0) REVERT: H 136 GLU cc_start: 0.7244 (pm20) cc_final: 0.6673 (pm20) REVERT: H 146 GLN cc_start: 0.7504 (tm-30) cc_final: 0.6884 (tm-30) REVERT: H 162 THR cc_start: 0.8224 (m) cc_final: 0.7931 (m) REVERT: H 163 LEU cc_start: 0.7836 (mt) cc_final: 0.7513 (mm) REVERT: H 167 GLU cc_start: 0.7358 (mt-10) cc_final: 0.6764 (mp0) REVERT: H 177 LYS cc_start: 0.7985 (ptpt) cc_final: 0.7630 (ptpt) REVERT: H 197 LYS cc_start: 0.8522 (mtpt) cc_final: 0.8014 (ttmm) REVERT: H 216 ASP cc_start: 0.6703 (OUTLIER) cc_final: 0.6346 (t0) REVERT: H 246 GLU cc_start: 0.7660 (mt-10) cc_final: 0.7170 (mt-10) REVERT: H 248 ASP cc_start: 0.7221 (m-30) cc_final: 0.6798 (m-30) REVERT: H 249 VAL cc_start: 0.8051 (m) cc_final: 0.7796 (p) REVERT: H 274 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7090 (mt-10) REVERT: H 275 GLN cc_start: 0.7460 (mm110) cc_final: 0.7215 (mm110) REVERT: H 277 ASN cc_start: 0.7619 (m-40) cc_final: 0.7232 (m-40) REVERT: H 282 GLU cc_start: 0.7014 (mt-10) cc_final: 0.6662 (mm-30) REVERT: H 332 ILE cc_start: 0.8282 (mt) cc_final: 0.7974 (tt) REVERT: H 334 ARG cc_start: 0.7481 (ttp80) cc_final: 0.7178 (ttp80) REVERT: H 342 SER cc_start: 0.7250 (m) cc_final: 0.6864 (t) REVERT: H 352 ASP cc_start: 0.7323 (m-30) cc_final: 0.6922 (m-30) REVERT: H 369 GLN cc_start: 0.7708 (tp-100) cc_final: 0.7298 (tt0) REVERT: H 382 MET cc_start: 0.6999 (ttp) cc_final: 0.6704 (ttp) REVERT: H 385 ASP cc_start: 0.7862 (m-30) cc_final: 0.7543 (m-30) REVERT: H 404 GLN cc_start: 0.7422 (mt0) cc_final: 0.7148 (mt0) REVERT: H 416 ARG cc_start: 0.7580 (ptt90) cc_final: 0.7219 (ptt-90) REVERT: H 441 GLN cc_start: 0.7828 (mt0) cc_final: 0.7380 (mt0) REVERT: H 445 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7066 (mt-10) REVERT: I 17 SER cc_start: 0.8366 (m) cc_final: 0.7640 (t) REVERT: I 26 LEU cc_start: 0.8279 (mt) cc_final: 0.7884 (mt) REVERT: I 33 LYS cc_start: 0.8002 (mttt) cc_final: 0.7692 (mttm) REVERT: I 54 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7099 (mm-30) REVERT: I 79 LEU cc_start: 0.8460 (mt) cc_final: 0.8169 (mm) REVERT: I 89 SER cc_start: 0.8050 (m) cc_final: 0.7791 (t) REVERT: I 114 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6770 (mt-10) REVERT: I 118 ARG cc_start: 0.7108 (mtm-85) cc_final: 0.6480 (mtt90) REVERT: I 138 LEU cc_start: 0.8398 (tp) cc_final: 0.8191 (tt) REVERT: I 142 GLU cc_start: 0.6856 (tm-30) cc_final: 0.6452 (tm-30) REVERT: I 154 ILE cc_start: 0.8181 (mt) cc_final: 0.7933 (mm) REVERT: I 157 VAL cc_start: 0.8724 (t) cc_final: 0.8417 (m) REVERT: I 165 LYS cc_start: 0.8079 (mttm) cc_final: 0.7441 (mmmm) REVERT: I 167 THR cc_start: 0.7689 (m) cc_final: 0.7218 (p) REVERT: I 168 LYS cc_start: 0.7854 (tttp) cc_final: 0.7569 (mtpp) REVERT: I 176 ILE cc_start: 0.8313 (mt) cc_final: 0.8011 (mm) REVERT: I 182 LYS cc_start: 0.8007 (mttm) cc_final: 0.7641 (ttmm) REVERT: I 183 GLU cc_start: 0.7444 (mm-30) cc_final: 0.6978 (mm-30) REVERT: I 212 GLU cc_start: 0.7319 (pt0) cc_final: 0.6966 (pt0) REVERT: I 215 LEU cc_start: 0.8291 (tp) cc_final: 0.7974 (mt) REVERT: I 231 LYS cc_start: 0.8129 (mttt) cc_final: 0.7924 (mmmt) REVERT: I 232 LYS cc_start: 0.7766 (tttp) cc_final: 0.7518 (ttmm) REVERT: I 249 ARG cc_start: 0.6930 (mtp85) cc_final: 0.6540 (mpt-90) REVERT: I 278 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7318 (mm-30) REVERT: I 279 ILE cc_start: 0.8099 (mt) cc_final: 0.7782 (mm) REVERT: I 311 CYS cc_start: 0.8051 (m) cc_final: 0.7390 (m) REVERT: I 359 MET cc_start: 0.7307 (mtp) cc_final: 0.7082 (mtm) REVERT: I 399 THR cc_start: 0.8032 (m) cc_final: 0.7755 (p) REVERT: I 405 TYR cc_start: 0.7808 (t80) cc_final: 0.7065 (t80) REVERT: I 427 LYS cc_start: 0.8521 (tttt) cc_final: 0.8127 (tppt) REVERT: J 26 SER cc_start: 0.7993 (m) cc_final: 0.7715 (p) REVERT: J 38 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7233 (mm-30) REVERT: J 40 ARG cc_start: 0.7424 (mtt90) cc_final: 0.7151 (mtt90) REVERT: J 46 MET cc_start: 0.7313 (mmt) cc_final: 0.6715 (mmm) REVERT: J 83 LYS cc_start: 0.8053 (mtmm) cc_final: 0.7533 (mtmm) REVERT: J 88 MET cc_start: 0.7473 (mmp) cc_final: 0.7040 (mmm) REVERT: J 113 MET cc_start: 0.8382 (ptt) cc_final: 0.8022 (ptp) REVERT: J 115 LYS cc_start: 0.7570 (mtpt) cc_final: 0.7347 (mtpt) REVERT: J 121 GLN cc_start: 0.7483 (mt0) cc_final: 0.7048 (mt0) REVERT: J 125 ARG cc_start: 0.7278 (mtt180) cc_final: 0.7069 (mtt-85) REVERT: J 133 GLU cc_start: 0.7279 (pt0) cc_final: 0.7078 (pt0) REVERT: J 144 GLU cc_start: 0.7521 (tt0) cc_final: 0.7147 (tt0) REVERT: J 164 LYS cc_start: 0.8420 (pttt) cc_final: 0.7775 (ttpp) REVERT: J 169 GLU cc_start: 0.7539 (tt0) cc_final: 0.7060 (tt0) REVERT: J 183 THR cc_start: 0.8154 (m) cc_final: 0.7758 (p) REVERT: J 233 GLN cc_start: 0.7853 (tt0) cc_final: 0.7520 (tt0) REVERT: J 236 LYS cc_start: 0.7609 (mtpt) cc_final: 0.7351 (mtpt) REVERT: J 252 SER cc_start: 0.7987 (p) cc_final: 0.7773 (m) REVERT: J 254 THR cc_start: 0.7797 (OUTLIER) cc_final: 0.7547 (m) REVERT: J 255 GLN cc_start: 0.8134 (mm110) cc_final: 0.7873 (mm110) REVERT: J 269 LYS cc_start: 0.7787 (mmtp) cc_final: 0.7477 (mmtp) REVERT: J 288 LYS cc_start: 0.8375 (mttm) cc_final: 0.8025 (mtmm) REVERT: J 303 MET cc_start: 0.7206 (mmp) cc_final: 0.6290 (mmm) REVERT: J 307 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6952 (mm-30) REVERT: J 336 ARG cc_start: 0.7963 (mtp180) cc_final: 0.7359 (mtm180) REVERT: J 404 GLN cc_start: 0.7860 (mt0) cc_final: 0.7453 (mt0) REVERT: J 416 ARG cc_start: 0.7667 (ptt90) cc_final: 0.7139 (ptt-90) REVERT: J 420 GLU cc_start: 0.7389 (tt0) cc_final: 0.6842 (tt0) REVERT: J 422 GLN cc_start: 0.7925 (mm-40) cc_final: 0.7397 (mp-120) REVERT: J 427 LYS cc_start: 0.7793 (mttm) cc_final: 0.7490 (mmmm) REVERT: J 444 LYS cc_start: 0.8006 (mmmm) cc_final: 0.7588 (mmmm) REVERT: J 446 TYR cc_start: 0.6867 (m-80) cc_final: 0.6456 (m-80) REVERT: J 447 GLN cc_start: 0.7417 (pt0) cc_final: 0.7166 (pt0) REVERT: Q 36 LYS cc_start: 0.8496 (mmtp) cc_final: 0.8199 (mmtp) REVERT: Q 56 GLU cc_start: 0.7424 (tt0) cc_final: 0.6808 (mt-10) REVERT: Q 84 GLN cc_start: 0.7516 (tm130) cc_final: 0.7251 (tm-30) REVERT: R 56 SER cc_start: 0.7951 (t) cc_final: 0.7217 (p) REVERT: R 62 MET cc_start: 0.6479 (mmm) cc_final: 0.6109 (mmm) REVERT: R 79 ARG cc_start: 0.7364 (mtm-85) cc_final: 0.6941 (ttm-80) REVERT: R 84 ASN cc_start: 0.8626 (m-40) cc_final: 0.7900 (m110) REVERT: R 85 LYS cc_start: 0.8372 (mtmm) cc_final: 0.8161 (mtmm) REVERT: R 90 THR cc_start: 0.8283 (m) cc_final: 0.7976 (p) REVERT: R 100 LEU cc_start: 0.8661 (mt) cc_final: 0.8334 (mt) REVERT: R 113 GLU cc_start: 0.7457 (mm-30) cc_final: 0.7148 (mm-30) REVERT: S 32 ARG cc_start: 0.8524 (ttp-110) cc_final: 0.8255 (ttp-110) REVERT: S 59 THR cc_start: 0.8453 (m) cc_final: 0.8098 (t) REVERT: S 87 VAL cc_start: 0.8499 (t) cc_final: 0.8188 (m) REVERT: S 93 LEU cc_start: 0.8423 (mt) cc_final: 0.8164 (mm) REVERT: S 95 LYS cc_start: 0.8414 (ttmt) cc_final: 0.8116 (ttmt) REVERT: T 43 LYS cc_start: 0.8762 (mttt) cc_final: 0.8381 (mttp) REVERT: T 47 GLN cc_start: 0.7677 (mt0) cc_final: 0.7438 (mt0) REVERT: T 59 MET cc_start: 0.8266 (tpp) cc_final: 0.7930 (tpp) REVERT: T 96 THR cc_start: 0.8652 (m) cc_final: 0.8243 (p) REVERT: T 108 LYS cc_start: 0.7796 (mtmm) cc_final: 0.7429 (mtmm) REVERT: T 120 LYS cc_start: 0.8134 (tttp) cc_final: 0.7758 (ttmm) REVERT: U 89 VAL cc_start: 0.8567 (t) cc_final: 0.8363 (t) REVERT: U 90 MET cc_start: 0.6407 (mmm) cc_final: 0.5918 (mmm) REVERT: U 126 LEU cc_start: 0.8167 (tp) cc_final: 0.7797 (tp) REVERT: U 131 ARG cc_start: 0.7968 (ttm170) cc_final: 0.7557 (mtp85) REVERT: V 31 LYS cc_start: 0.7710 (mtmm) cc_final: 0.7368 (mtmm) REVERT: W 41 TYR cc_start: 0.7513 (m-80) cc_final: 0.7071 (m-10) REVERT: W 63 ARG cc_start: 0.6599 (mmm-85) cc_final: 0.5914 (mmm-85) REVERT: W 73 GLU cc_start: 0.8187 (tt0) cc_final: 0.7782 (tt0) REVERT: W 74 ILE cc_start: 0.8625 (OUTLIER) cc_final: 0.8382 (mp) REVERT: W 90 MET cc_start: 0.7552 (mmm) cc_final: 0.7109 (tmm) REVERT: W 96 SER cc_start: 0.8184 (p) cc_final: 0.7803 (m) REVERT: W 100 LEU cc_start: 0.7688 (mp) cc_final: 0.7477 (mm) REVERT: W 128 ARG cc_start: 0.8314 (mtp180) cc_final: 0.7991 (mtp-110) REVERT: X 30 THR cc_start: 0.8426 (OUTLIER) cc_final: 0.7858 (p) REVERT: X 66 ILE cc_start: 0.8791 (mt) cc_final: 0.8551 (mm) REVERT: X 72 TYR cc_start: 0.8242 (m-80) cc_final: 0.7946 (m-80) REVERT: X 77 LYS cc_start: 0.8481 (mtmm) cc_final: 0.8262 (mtpp) REVERT: X 88 TYR cc_start: 0.8191 (m-10) cc_final: 0.7687 (m-80) outliers start: 112 outliers final: 82 residues processed: 1519 average time/residue: 0.3009 time to fit residues: 714.7439 Evaluate side-chains 1546 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1455 time to evaluate : 1.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 351 LEU Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 335 ASN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 397 ILE Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 216 ASP Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 158 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 434 SER Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 116 LYS Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain W residue 68 GLN Chi-restraints excluded: chain W residue 74 ILE Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 263 optimal weight: 2.9990 chunk 201 optimal weight: 0.6980 chunk 445 optimal weight: 1.9990 chunk 0 optimal weight: 40.0000 chunk 109 optimal weight: 0.7980 chunk 378 optimal weight: 0.9990 chunk 440 optimal weight: 5.9990 chunk 2 optimal weight: 40.0000 chunk 57 optimal weight: 2.9990 chunk 461 optimal weight: 1.9990 chunk 356 optimal weight: 3.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 753 ASN A 902 ASN A1896 GLN A2009 GLN ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2181 ASN ** E 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 44 GLN G 289 GLN G 348 HIS ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 ASN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 95 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.119313 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.099852 restraints weight = 79426.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.103050 restraints weight = 39065.988| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.105123 restraints weight = 22833.534| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.106508 restraints weight = 15285.193| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 48)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.107433 restraints weight = 11384.208| |-----------------------------------------------------------------------------| r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7262 moved from start: 0.2806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 44224 Z= 0.200 Angle : 0.623 9.188 60880 Z= 0.331 Chirality : 0.045 0.306 6937 Planarity : 0.005 0.086 6837 Dihedral : 21.606 170.713 8214 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 9.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 3.11 % Allowed : 16.63 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.39 (0.12), residues: 4651 helix: 1.65 (0.11), residues: 2341 sheet: 0.41 (0.19), residues: 690 loop : 0.22 (0.15), residues: 1620 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A2104 TYR 0.032 0.002 TYR T 40 PHE 0.017 0.002 PHE U 78 TRP 0.082 0.003 TRP A 667 HIS 0.008 0.001 HIS A 790 Details of bonding type rmsd/Z covalent geometry : bond 0.00407 / 0.20 (44216) covalent geometry : angle 0.62244 / 0.33 (60871) hydrogen bonds : bond 0.04568 / 3.04 ( 2157) hydrogen bonds : angle 3.98076 / 2.86 ( 5922) metal coordination : bond 0.01678 / 0.72 ( 8) metal coordination : angle 2.02562 / 0.90 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1627 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1501 time to evaluate : 1.458 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: A 635 LYS cc_start: 0.8610 (tppt) cc_final: 0.8017 (tppt) REVERT: A 644 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6606 (mm-30) REVERT: A 654 ILE cc_start: 0.8501 (mt) cc_final: 0.8262 (pt) REVERT: A 686 LEU cc_start: 0.8306 (mt) cc_final: 0.8057 (mt) REVERT: A 742 TYR cc_start: 0.6462 (OUTLIER) cc_final: 0.6016 (m-80) REVERT: A 766 ASN cc_start: 0.7911 (m110) cc_final: 0.7209 (p0) REVERT: A 769 ARG cc_start: 0.6805 (mmm-85) cc_final: 0.5931 (mmm-85) REVERT: A 788 LEU cc_start: 0.8285 (mt) cc_final: 0.7816 (mt) REVERT: A 789 MET cc_start: 0.7164 (mmp) cc_final: 0.6858 (mmp) REVERT: A 822 ASN cc_start: 0.8218 (t0) cc_final: 0.7870 (m-40) REVERT: A 823 GLU cc_start: 0.7861 (tm-30) cc_final: 0.7523 (tm-30) REVERT: A 827 LYS cc_start: 0.8508 (mtpt) cc_final: 0.7871 (mtpt) REVERT: A 828 ARG cc_start: 0.8416 (mtm110) cc_final: 0.8191 (mtm110) REVERT: A 833 LEU cc_start: 0.7896 (mm) cc_final: 0.7515 (mm) REVERT: A 851 LYS cc_start: 0.8146 (mmtp) cc_final: 0.7862 (mmtp) REVERT: A 860 ARG cc_start: 0.6679 (ptp-110) cc_final: 0.6356 (ptp-110) REVERT: A 902 ASN cc_start: 0.7797 (m110) cc_final: 0.7571 (m-40) REVERT: A 971 ARG cc_start: 0.7828 (mtm-85) cc_final: 0.6975 (mtt-85) REVERT: A 1899 GLU cc_start: 0.7237 (mt-10) cc_final: 0.7006 (mt-10) REVERT: A 1902 GLU cc_start: 0.7307 (tp30) cc_final: 0.6935 (tp30) REVERT: A 1909 GLU cc_start: 0.6947 (mt-10) cc_final: 0.6656 (tp30) REVERT: A 1927 THR cc_start: 0.8224 (t) cc_final: 0.7689 (p) REVERT: A 1948 PHE cc_start: 0.7686 (t80) cc_final: 0.7122 (t80) REVERT: A 1952 THR cc_start: 0.7820 (p) cc_final: 0.7304 (p) REVERT: A 1953 GLU cc_start: 0.6573 (mm-30) cc_final: 0.6235 (mm-30) REVERT: A 1963 GLN cc_start: 0.8036 (tp40) cc_final: 0.7300 (tm-30) REVERT: A 1967 ASP cc_start: 0.7641 (m-30) cc_final: 0.7297 (m-30) REVERT: A 1977 ILE cc_start: 0.8265 (mt) cc_final: 0.7977 (mm) REVERT: A 2002 ARG cc_start: 0.7844 (mtt90) cc_final: 0.7535 (mtm-85) REVERT: A 2013 GLU cc_start: 0.7547 (tp30) cc_final: 0.7065 (tp30) REVERT: A 2026 CYS cc_start: 0.7230 (m) cc_final: 0.6874 (m) REVERT: A 2029 ARG cc_start: 0.7565 (mmm-85) cc_final: 0.7168 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8073 (mt) cc_final: 0.7838 (tp) REVERT: A 2041 ASP cc_start: 0.7392 (m-30) cc_final: 0.7106 (m-30) REVERT: A 2048 LEU cc_start: 0.8527 (tp) cc_final: 0.8223 (mt) REVERT: A 2071 MET cc_start: 0.6149 (tpt) cc_final: 0.5946 (tpt) REVERT: A 2101 LEU cc_start: 0.8354 (mt) cc_final: 0.8145 (mm) REVERT: A 2102 MET cc_start: 0.6888 (mmt) cc_final: 0.6650 (mmt) REVERT: A 2109 LYS cc_start: 0.7435 (mmtp) cc_final: 0.7210 (mmtp) REVERT: A 2131 ASP cc_start: 0.8276 (p0) cc_final: 0.7871 (p0) REVERT: B 133 MET cc_start: 0.5618 (mmt) cc_final: 0.5355 (mmt) REVERT: B 277 TRP cc_start: 0.7347 (m100) cc_final: 0.6437 (m100) REVERT: C 73 GLN cc_start: 0.7757 (mt0) cc_final: 0.7199 (mm-40) REVERT: C 112 ILE cc_start: 0.7825 (OUTLIER) cc_final: 0.7556 (pt) REVERT: C 160 TYR cc_start: 0.5436 (m-80) cc_final: 0.5046 (m-10) REVERT: C 188 ILE cc_start: 0.8679 (mt) cc_final: 0.8320 (mm) REVERT: C 310 GLN cc_start: 0.8363 (mt0) cc_final: 0.7966 (mt0) REVERT: C 358 TYR cc_start: 0.7542 (t80) cc_final: 0.6899 (t80) REVERT: C 366 ILE cc_start: 0.8448 (tp) cc_final: 0.8210 (tt) REVERT: D 25 GLN cc_start: 0.8398 (tp40) cc_final: 0.7851 (tp40) REVERT: D 29 ASN cc_start: 0.8342 (m-40) cc_final: 0.8050 (m-40) REVERT: D 101 TYR cc_start: 0.7753 (t80) cc_final: 0.7366 (t80) REVERT: E 17 SER cc_start: 0.8566 (m) cc_final: 0.7800 (t) REVERT: E 37 SER cc_start: 0.8097 (m) cc_final: 0.7735 (p) REVERT: E 43 GLU cc_start: 0.6584 (mp0) cc_final: 0.5857 (mp0) REVERT: E 44 ASN cc_start: 0.7815 (t0) cc_final: 0.7165 (m110) REVERT: E 47 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6579 (mp0) REVERT: E 105 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6785 (mt-10) REVERT: E 111 VAL cc_start: 0.7205 (t) cc_final: 0.6972 (p) REVERT: E 122 LEU cc_start: 0.8522 (tp) cc_final: 0.8025 (tp) REVERT: E 125 LYS cc_start: 0.8008 (mttt) cc_final: 0.7443 (mtmm) REVERT: E 126 GLU cc_start: 0.7101 (tt0) cc_final: 0.6772 (tt0) REVERT: E 132 GLU cc_start: 0.7396 (tt0) cc_final: 0.6841 (tt0) REVERT: E 168 LYS cc_start: 0.7704 (ttmt) cc_final: 0.7350 (ttmt) REVERT: E 177 PHE cc_start: 0.8100 (t80) cc_final: 0.7692 (t80) REVERT: E 180 LEU cc_start: 0.8221 (mt) cc_final: 0.7787 (mm) REVERT: E 181 GLN cc_start: 0.8008 (mm-40) cc_final: 0.7457 (mm110) REVERT: E 189 ASP cc_start: 0.7526 (m-30) cc_final: 0.7264 (m-30) REVERT: E 190 VAL cc_start: 0.8210 (t) cc_final: 0.7775 (p) REVERT: E 209 TYR cc_start: 0.7952 (m-80) cc_final: 0.7668 (m-80) REVERT: E 229 HIS cc_start: 0.8153 (t70) cc_final: 0.7585 (t70) REVERT: E 231 LYS cc_start: 0.8179 (mttp) cc_final: 0.7563 (mttp) REVERT: E 232 LYS cc_start: 0.8198 (tptt) cc_final: 0.7873 (tptt) REVERT: E 245 VAL cc_start: 0.7896 (t) cc_final: 0.7575 (m) REVERT: E 247 ASN cc_start: 0.8124 (m-40) cc_final: 0.7831 (m-40) REVERT: E 249 ARG cc_start: 0.6921 (OUTLIER) cc_final: 0.6444 (mmt-90) REVERT: E 270 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6641 (mm-30) REVERT: E 278 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6945 (mm-30) REVERT: E 287 ILE cc_start: 0.7580 (mt) cc_final: 0.7232 (mm) REVERT: E 302 ASP cc_start: 0.6286 (t0) cc_final: 0.5754 (t0) REVERT: E 303 GLU cc_start: 0.7024 (mm-30) cc_final: 0.6262 (mm-30) REVERT: E 332 ASN cc_start: 0.8303 (p0) cc_final: 0.7987 (p0) REVERT: E 372 LYS cc_start: 0.8564 (mtpt) cc_final: 0.8337 (mtpt) REVERT: E 384 ILE cc_start: 0.8352 (mt) cc_final: 0.7856 (tt) REVERT: E 393 HIS cc_start: 0.8094 (t70) cc_final: 0.7806 (t70) REVERT: E 418 LYS cc_start: 0.7894 (ttmm) cc_final: 0.7580 (ttmm) REVERT: E 439 ASP cc_start: 0.7165 (p0) cc_final: 0.6733 (p0) REVERT: E 445 LYS cc_start: 0.7681 (mmtp) cc_final: 0.7420 (mmtp) REVERT: F 18 ARG cc_start: 0.7985 (mmm-85) cc_final: 0.7398 (mtp85) REVERT: F 90 MET cc_start: 0.8195 (mtm) cc_final: 0.7966 (mtm) REVERT: F 97 ASP cc_start: 0.7223 (m-30) cc_final: 0.6775 (t0) REVERT: F 107 GLU cc_start: 0.6882 (mt-10) cc_final: 0.6614 (mt-10) REVERT: F 115 LYS cc_start: 0.7923 (mtmt) cc_final: 0.7606 (ptpt) REVERT: F 117 GLU cc_start: 0.6761 (tp30) cc_final: 0.6339 (tp30) REVERT: F 121 GLN cc_start: 0.8233 (mt0) cc_final: 0.7687 (mt0) REVERT: F 130 ARG cc_start: 0.7779 (ttm170) cc_final: 0.7150 (ttm170) REVERT: F 137 ILE cc_start: 0.8026 (tt) cc_final: 0.7626 (mt) REVERT: F 160 LYS cc_start: 0.7168 (ttpt) cc_final: 0.6701 (mmmt) REVERT: F 171 ILE cc_start: 0.8340 (mt) cc_final: 0.8017 (mm) REVERT: F 178 MET cc_start: 0.7443 (tpp) cc_final: 0.7158 (tpp) REVERT: F 184 LYS cc_start: 0.8181 (mmtm) cc_final: 0.7900 (mmtm) REVERT: F 188 GLN cc_start: 0.7484 (mt0) cc_final: 0.7042 (pt0) REVERT: F 196 ASP cc_start: 0.7263 (t0) cc_final: 0.7059 (t0) REVERT: F 202 ILE cc_start: 0.7919 (mt) cc_final: 0.7676 (mm) REVERT: F 207 ARG cc_start: 0.7340 (mtp85) cc_final: 0.7017 (mtp180) REVERT: F 216 ASP cc_start: 0.7012 (m-30) cc_final: 0.6584 (m-30) REVERT: F 258 LEU cc_start: 0.8004 (mt) cc_final: 0.7754 (mt) REVERT: F 262 SER cc_start: 0.6854 (p) cc_final: 0.6601 (m) REVERT: F 267 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7050 (mt-10) REVERT: F 276 ILE cc_start: 0.7925 (mt) cc_final: 0.7624 (mt) REVERT: F 279 LYS cc_start: 0.7931 (tppp) cc_final: 0.7606 (tptp) REVERT: F 286 GLU cc_start: 0.6798 (mt-10) cc_final: 0.6516 (mt-10) REVERT: F 341 GLN cc_start: 0.7697 (mm-40) cc_final: 0.7259 (mt0) REVERT: F 365 LYS cc_start: 0.7897 (pttt) cc_final: 0.7609 (pttt) REVERT: F 368 LYS cc_start: 0.8415 (ttmt) cc_final: 0.7998 (ttmt) REVERT: F 389 VAL cc_start: 0.7729 (t) cc_final: 0.7346 (p) REVERT: F 391 THR cc_start: 0.8039 (m) cc_final: 0.7339 (p) REVERT: F 392 ARG cc_start: 0.7684 (ttp-110) cc_final: 0.7165 (ttp-110) REVERT: F 420 GLU cc_start: 0.7334 (tt0) cc_final: 0.6933 (tt0) REVERT: F 422 GLN cc_start: 0.7640 (mm-40) cc_final: 0.7032 (mm-40) REVERT: F 434 LEU cc_start: 0.7367 (mp) cc_final: 0.7008 (mp) REVERT: F 435 ASP cc_start: 0.7264 (p0) cc_final: 0.6560 (p0) REVERT: F 437 SER cc_start: 0.8197 (m) cc_final: 0.7861 (p) REVERT: F 442 TYR cc_start: 0.7227 (m-10) cc_final: 0.6989 (m-10) REVERT: F 446 TYR cc_start: 0.5922 (m-80) cc_final: 0.5676 (m-80) REVERT: G 21 VAL cc_start: 0.8206 (t) cc_final: 0.7801 (m) REVERT: G 43 GLU cc_start: 0.6733 (mp0) cc_final: 0.6482 (mp0) REVERT: G 60 LYS cc_start: 0.7726 (ptmt) cc_final: 0.7158 (ptmt) REVERT: G 66 VAL cc_start: 0.8060 (t) cc_final: 0.7725 (m) REVERT: G 79 LEU cc_start: 0.8018 (mt) cc_final: 0.7675 (mt) REVERT: G 107 LYS cc_start: 0.7943 (pttt) cc_final: 0.7718 (pttt) REVERT: G 110 GLU cc_start: 0.7196 (tp30) cc_final: 0.6387 (tp30) REVERT: G 114 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6625 (mt-10) REVERT: G 126 GLU cc_start: 0.7354 (mt-10) cc_final: 0.6724 (mt-10) REVERT: G 128 LYS cc_start: 0.8029 (tttt) cc_final: 0.7580 (ttmm) REVERT: G 129 GLU cc_start: 0.6902 (tt0) cc_final: 0.6554 (mt-10) REVERT: G 173 ASP cc_start: 0.7629 (t0) cc_final: 0.6675 (p0) REVERT: G 183 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7503 (mm-30) REVERT: G 194 GLU cc_start: 0.6679 (tp30) cc_final: 0.6137 (tp30) REVERT: G 206 CYS cc_start: 0.8494 (t) cc_final: 0.7744 (p) REVERT: G 212 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7297 (mm-30) REVERT: G 219 GLU cc_start: 0.7078 (tp30) cc_final: 0.6663 (tp30) REVERT: G 225 LYS cc_start: 0.8366 (mmpt) cc_final: 0.7979 (mmpt) REVERT: G 232 LYS cc_start: 0.8496 (mttt) cc_final: 0.7954 (mtmm) REVERT: G 244 ASP cc_start: 0.7342 (m-30) cc_final: 0.6659 (m-30) REVERT: G 249 ARG cc_start: 0.7682 (mtp85) cc_final: 0.7313 (mtp85) REVERT: G 256 ILE cc_start: 0.7718 (tt) cc_final: 0.7423 (tp) REVERT: G 259 MET cc_start: 0.6584 (mmt) cc_final: 0.6334 (mmt) REVERT: G 265 LYS cc_start: 0.7688 (ttpt) cc_final: 0.7264 (ttpp) REVERT: G 274 LYS cc_start: 0.8456 (ttmm) cc_final: 0.8201 (ttmt) REVERT: G 295 VAL cc_start: 0.8239 (t) cc_final: 0.7988 (m) REVERT: G 323 ILE cc_start: 0.8026 (OUTLIER) cc_final: 0.7693 (mt) REVERT: G 326 ILE cc_start: 0.8026 (mt) cc_final: 0.7767 (tp) REVERT: G 356 ASP cc_start: 0.6903 (t0) cc_final: 0.6638 (t0) REVERT: G 370 GLU cc_start: 0.7573 (mt-10) cc_final: 0.6901 (mt-10) REVERT: G 372 LYS cc_start: 0.8121 (ttmt) cc_final: 0.7793 (ttpp) REVERT: G 381 THR cc_start: 0.8154 (m) cc_final: 0.7787 (p) REVERT: G 382 GLU cc_start: 0.7217 (mt-10) cc_final: 0.6983 (mt-10) REVERT: G 384 ILE cc_start: 0.8457 (mt) cc_final: 0.8057 (pt) REVERT: G 404 ARG cc_start: 0.7448 (mtt90) cc_final: 0.7169 (ttm170) REVERT: G 415 LEU cc_start: 0.7899 (mt) cc_final: 0.7582 (mt) REVERT: G 418 LYS cc_start: 0.8170 (mtpt) cc_final: 0.7890 (mtpt) REVERT: G 432 GLU cc_start: 0.7003 (tt0) cc_final: 0.6795 (tp30) REVERT: G 439 ASP cc_start: 0.7502 (p0) cc_final: 0.7291 (p0) REVERT: G 441 LYS cc_start: 0.8286 (mttt) cc_final: 0.7926 (mttp) REVERT: G 445 LYS cc_start: 0.7954 (mttm) cc_final: 0.7631 (mttm) REVERT: H 20 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6558 (mp0) REVERT: H 46 MET cc_start: 0.7215 (mtp) cc_final: 0.6858 (mtp) REVERT: H 53 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7507 (mtp180) REVERT: H 90 MET cc_start: 0.7615 (mtm) cc_final: 0.7363 (ttm) REVERT: H 98 THR cc_start: 0.7967 (m) cc_final: 0.7555 (p) REVERT: H 113 MET cc_start: 0.6791 (ptt) cc_final: 0.6448 (ptp) REVERT: H 133 GLU cc_start: 0.7246 (tt0) cc_final: 0.6764 (tt0) REVERT: H 136 GLU cc_start: 0.7202 (pm20) cc_final: 0.6576 (pm20) REVERT: H 146 GLN cc_start: 0.7516 (tm-30) cc_final: 0.7012 (tm-30) REVERT: H 162 THR cc_start: 0.8210 (m) cc_final: 0.7970 (m) REVERT: H 163 LEU cc_start: 0.7816 (mt) cc_final: 0.7524 (mm) REVERT: H 167 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6897 (mp0) REVERT: H 177 LYS cc_start: 0.7938 (ptpt) cc_final: 0.7527 (ptpt) REVERT: H 197 LYS cc_start: 0.8545 (mtpt) cc_final: 0.7871 (ttmm) REVERT: H 246 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7440 (mt-10) REVERT: H 248 ASP cc_start: 0.7270 (m-30) cc_final: 0.6786 (m-30) REVERT: H 249 VAL cc_start: 0.8065 (m) cc_final: 0.7772 (p) REVERT: H 274 GLU cc_start: 0.7327 (mt-10) cc_final: 0.7099 (mt-10) REVERT: H 275 GLN cc_start: 0.7459 (mm110) cc_final: 0.7215 (mm110) REVERT: H 277 ASN cc_start: 0.7712 (m-40) cc_final: 0.7235 (m-40) REVERT: H 282 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6670 (mm-30) REVERT: H 332 ILE cc_start: 0.8301 (mt) cc_final: 0.7983 (tt) REVERT: H 334 ARG cc_start: 0.7414 (OUTLIER) cc_final: 0.7100 (ttp80) REVERT: H 335 ILE cc_start: 0.7887 (mt) cc_final: 0.7569 (mt) REVERT: H 342 SER cc_start: 0.7301 (m) cc_final: 0.6855 (t) REVERT: H 369 GLN cc_start: 0.7713 (tp-100) cc_final: 0.7344 (tt0) REVERT: H 382 MET cc_start: 0.7011 (ttp) cc_final: 0.6713 (ttp) REVERT: H 385 ASP cc_start: 0.7834 (m-30) cc_final: 0.7551 (m-30) REVERT: H 404 GLN cc_start: 0.7404 (mt0) cc_final: 0.7141 (mt0) REVERT: H 416 ARG cc_start: 0.7603 (ptt90) cc_final: 0.7237 (ptt-90) REVERT: H 441 GLN cc_start: 0.7831 (mt0) cc_final: 0.7575 (mt0) REVERT: I 17 SER cc_start: 0.8435 (m) cc_final: 0.7658 (t) REVERT: I 54 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7057 (mm-30) REVERT: I 76 LYS cc_start: 0.7665 (mtmm) cc_final: 0.7343 (mtmt) REVERT: I 79 LEU cc_start: 0.8480 (mt) cc_final: 0.8194 (mm) REVERT: I 89 SER cc_start: 0.8045 (m) cc_final: 0.7797 (t) REVERT: I 114 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6842 (mt-10) REVERT: I 138 LEU cc_start: 0.8449 (tp) cc_final: 0.8139 (tt) REVERT: I 142 GLU cc_start: 0.6831 (tm-30) cc_final: 0.6438 (tm-30) REVERT: I 157 VAL cc_start: 0.8722 (t) cc_final: 0.8416 (m) REVERT: I 165 LYS cc_start: 0.8048 (mttm) cc_final: 0.7436 (mmmm) REVERT: I 167 THR cc_start: 0.7661 (m) cc_final: 0.7266 (p) REVERT: I 168 LYS cc_start: 0.7874 (tttp) cc_final: 0.7483 (mtpp) REVERT: I 176 ILE cc_start: 0.8359 (mt) cc_final: 0.7992 (mm) REVERT: I 182 LYS cc_start: 0.7969 (mttm) cc_final: 0.7622 (ttmm) REVERT: I 183 GLU cc_start: 0.7434 (mm-30) cc_final: 0.6872 (mm-30) REVERT: I 212 GLU cc_start: 0.7297 (pt0) cc_final: 0.6957 (pt0) REVERT: I 215 LEU cc_start: 0.8294 (tp) cc_final: 0.7908 (mt) REVERT: I 231 LYS cc_start: 0.8165 (mttt) cc_final: 0.7931 (mmmt) REVERT: I 232 LYS cc_start: 0.7743 (tttp) cc_final: 0.7528 (ttmm) REVERT: I 270 GLU cc_start: 0.7035 (mt-10) cc_final: 0.6774 (mt-10) REVERT: I 278 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7516 (mm-30) REVERT: I 279 ILE cc_start: 0.8090 (mt) cc_final: 0.7764 (mm) REVERT: I 311 CYS cc_start: 0.8021 (m) cc_final: 0.7429 (m) REVERT: I 399 THR cc_start: 0.8008 (m) cc_final: 0.7703 (p) REVERT: I 405 TYR cc_start: 0.7823 (t80) cc_final: 0.7086 (t80) REVERT: I 432 GLU cc_start: 0.7345 (tp30) cc_final: 0.7144 (tp30) REVERT: J 38 GLU cc_start: 0.7417 (mm-30) cc_final: 0.6996 (mm-30) REVERT: J 40 ARG cc_start: 0.7427 (mtt90) cc_final: 0.7170 (mtt90) REVERT: J 46 MET cc_start: 0.7299 (mmt) cc_final: 0.6577 (mmt) REVERT: J 83 LYS cc_start: 0.7980 (mtmm) cc_final: 0.7538 (mtmm) REVERT: J 88 MET cc_start: 0.7458 (mmp) cc_final: 0.7019 (mmm) REVERT: J 113 MET cc_start: 0.8405 (ptt) cc_final: 0.7996 (ptp) REVERT: J 115 LYS cc_start: 0.7581 (mtpt) cc_final: 0.7375 (mtpt) REVERT: J 144 GLU cc_start: 0.7452 (tt0) cc_final: 0.7110 (tt0) REVERT: J 164 LYS cc_start: 0.8451 (pttt) cc_final: 0.7796 (ttpp) REVERT: J 169 GLU cc_start: 0.7528 (tt0) cc_final: 0.7066 (tt0) REVERT: J 183 THR cc_start: 0.8210 (m) cc_final: 0.7820 (p) REVERT: J 254 THR cc_start: 0.7839 (OUTLIER) cc_final: 0.7637 (m) REVERT: J 269 LYS cc_start: 0.7783 (mmtp) cc_final: 0.7471 (mmtp) REVERT: J 288 LYS cc_start: 0.8369 (mttm) cc_final: 0.8064 (mtmm) REVERT: J 303 MET cc_start: 0.7200 (mmp) cc_final: 0.6206 (mmm) REVERT: J 307 GLU cc_start: 0.7081 (mt-10) cc_final: 0.6875 (mm-30) REVERT: J 336 ARG cc_start: 0.7992 (mtp180) cc_final: 0.7447 (mtm180) REVERT: J 404 GLN cc_start: 0.7813 (mt0) cc_final: 0.7432 (mt0) REVERT: J 416 ARG cc_start: 0.7704 (ptt90) cc_final: 0.7463 (ptt90) REVERT: J 420 GLU cc_start: 0.7400 (tt0) cc_final: 0.6778 (tt0) REVERT: J 422 GLN cc_start: 0.7935 (mm-40) cc_final: 0.7452 (mp-120) REVERT: J 427 LYS cc_start: 0.7785 (mttm) cc_final: 0.7502 (mmmm) REVERT: J 441 GLN cc_start: 0.7360 (mt0) cc_final: 0.6968 (mt0) REVERT: J 444 LYS cc_start: 0.7987 (mmmm) cc_final: 0.7596 (mmmm) REVERT: J 446 TYR cc_start: 0.6836 (m-80) cc_final: 0.6411 (m-80) REVERT: J 447 GLN cc_start: 0.7409 (pt0) cc_final: 0.7157 (pt0) REVERT: Q 36 LYS cc_start: 0.8490 (mmtp) cc_final: 0.8214 (mmtp) REVERT: Q 56 GLU cc_start: 0.7447 (tt0) cc_final: 0.6862 (mt-10) REVERT: Q 84 GLN cc_start: 0.7597 (tm130) cc_final: 0.7289 (tm-30) REVERT: R 56 SER cc_start: 0.8000 (t) cc_final: 0.7256 (p) REVERT: R 61 ILE cc_start: 0.7826 (mt) cc_final: 0.7508 (mt) REVERT: R 62 MET cc_start: 0.6489 (mmm) cc_final: 0.6110 (mmm) REVERT: R 79 ARG cc_start: 0.7381 (mtm-85) cc_final: 0.6941 (ttm-80) REVERT: R 84 ASN cc_start: 0.8597 (m-40) cc_final: 0.7975 (m110) REVERT: R 90 THR cc_start: 0.8273 (m) cc_final: 0.7957 (p) REVERT: R 100 LEU cc_start: 0.8674 (mt) cc_final: 0.8329 (mt) REVERT: R 113 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7106 (mm-30) REVERT: S 32 ARG cc_start: 0.8527 (ttp-110) cc_final: 0.8258 (ttp-110) REVERT: S 54 VAL cc_start: 0.8823 (t) cc_final: 0.8605 (m) REVERT: S 59 THR cc_start: 0.8478 (m) cc_final: 0.8133 (t) REVERT: S 87 VAL cc_start: 0.8538 (t) cc_final: 0.8224 (m) REVERT: S 93 LEU cc_start: 0.8453 (mt) cc_final: 0.8174 (mm) REVERT: S 95 LYS cc_start: 0.8415 (ttmt) cc_final: 0.8095 (ttmt) REVERT: T 43 LYS cc_start: 0.8750 (mttt) cc_final: 0.8373 (mttp) REVERT: T 47 GLN cc_start: 0.7694 (mt0) cc_final: 0.7397 (mt0) REVERT: T 59 MET cc_start: 0.8272 (tpp) cc_final: 0.7942 (tpp) REVERT: T 76 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7471 (mm-30) REVERT: T 93 GLU cc_start: 0.7669 (mp0) cc_final: 0.6664 (mp0) REVERT: T 95 GLN cc_start: 0.8658 (tt0) cc_final: 0.8359 (tp40) REVERT: T 96 THR cc_start: 0.8676 (m) cc_final: 0.8330 (p) REVERT: T 108 LYS cc_start: 0.7834 (mtmm) cc_final: 0.7344 (mtmm) REVERT: T 120 LYS cc_start: 0.8128 (tttp) cc_final: 0.7753 (ttmm) REVERT: U 89 VAL cc_start: 0.8564 (t) cc_final: 0.8312 (t) REVERT: U 90 MET cc_start: 0.6451 (mmm) cc_final: 0.5871 (mmm) REVERT: U 126 LEU cc_start: 0.8147 (tp) cc_final: 0.7834 (tp) REVERT: U 131 ARG cc_start: 0.7973 (ttm170) cc_final: 0.7626 (mtp85) REVERT: V 31 LYS cc_start: 0.7820 (mtmm) cc_final: 0.7482 (mtmm) REVERT: V 84 MET cc_start: 0.7098 (mmm) cc_final: 0.6832 (mmm) REVERT: W 41 TYR cc_start: 0.7467 (m-80) cc_final: 0.7042 (m-10) REVERT: W 63 ARG cc_start: 0.6842 (mmm-85) cc_final: 0.6133 (mmm-85) REVERT: W 73 GLU cc_start: 0.8177 (tt0) cc_final: 0.6834 (tt0) REVERT: W 74 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8359 (mp) REVERT: W 90 MET cc_start: 0.7553 (mmm) cc_final: 0.7179 (tmm) REVERT: W 96 SER cc_start: 0.8216 (p) cc_final: 0.7855 (m) REVERT: W 128 ARG cc_start: 0.8326 (mtp180) cc_final: 0.8040 (mtp-110) REVERT: X 25 ASN cc_start: 0.7920 (m110) cc_final: 0.7033 (m110) REVERT: X 30 THR cc_start: 0.8429 (OUTLIER) cc_final: 0.7901 (p) REVERT: X 66 ILE cc_start: 0.8804 (mt) cc_final: 0.8569 (mm) REVERT: X 72 TYR cc_start: 0.8213 (m-80) cc_final: 0.7980 (m-80) REVERT: X 77 LYS cc_start: 0.8467 (mtmm) cc_final: 0.8262 (mtpp) REVERT: X 88 TYR cc_start: 0.8142 (m-10) cc_final: 0.7619 (m-80) outliers start: 126 outliers final: 94 residues processed: 1536 average time/residue: 0.2790 time to fit residues: 671.6377 Evaluate side-chains 1551 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1448 time to evaluate : 0.985 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 676 THR Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 943 MET Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2069 THR Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 137 GLU Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 337 VAL Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 391 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 267 LYS Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 158 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 387 SER Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 20 GLU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 74 ILE Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 483 optimal weight: 10.0000 chunk 271 optimal weight: 0.6980 chunk 413 optimal weight: 0.6980 chunk 49 optimal weight: 0.9980 chunk 152 optimal weight: 1.9990 chunk 315 optimal weight: 1.9990 chunk 431 optimal weight: 0.6980 chunk 464 optimal weight: 9.9990 chunk 239 optimal weight: 0.0870 chunk 43 optimal weight: 0.9990 chunk 329 optimal weight: 2.9990 overall best weight: 0.6358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A1896 GLN ** A2027 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2084 HIS ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2181 ASN D 113 GLN E 247 ASN F 44 GLN G 169 GLN G 335 ASN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 ASN J 233 GLN R 109 HIS ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.120582 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3303 r_free = 0.3303 target = 0.101452 restraints weight = 78651.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.104581 restraints weight = 38686.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.106647 restraints weight = 22665.202| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.108010 restraints weight = 15114.946| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.108916 restraints weight = 11218.820| |-----------------------------------------------------------------------------| r_work (final): 0.3405 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7236 moved from start: 0.2957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 44224 Z= 0.141 Angle : 0.603 11.461 60880 Z= 0.318 Chirality : 0.043 0.301 6937 Planarity : 0.004 0.086 6837 Dihedral : 21.584 169.889 8214 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 3.01 % Allowed : 18.06 % Favored : 78.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.44 (0.12), residues: 4651 helix: 1.68 (0.11), residues: 2349 sheet: 0.43 (0.20), residues: 663 loop : 0.25 (0.15), residues: 1639 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 184 TYR 0.036 0.002 TYR T 40 PHE 0.021 0.001 PHE G 177 TRP 0.083 0.003 TRP A 667 HIS 0.007 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00295 / 0.14 (44216) covalent geometry : angle 0.60220 / 0.32 (60871) hydrogen bonds : bond 0.04184 / 2.78 ( 2157) hydrogen bonds : angle 3.85726 / 2.77 ( 5922) metal coordination : bond 0.00947 / 0.40 ( 8) metal coordination : angle 1.91297 / 0.85 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1599 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 1477 time to evaluate : 1.095 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: A 635 LYS cc_start: 0.8641 (tppt) cc_final: 0.8008 (tppt) REVERT: A 663 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7247 (mp0) REVERT: A 684 MET cc_start: 0.7671 (tpt) cc_final: 0.7457 (tpt) REVERT: A 686 LEU cc_start: 0.8189 (mt) cc_final: 0.7945 (mt) REVERT: A 742 TYR cc_start: 0.6455 (OUTLIER) cc_final: 0.5989 (m-80) REVERT: A 766 ASN cc_start: 0.7887 (m110) cc_final: 0.7174 (p0) REVERT: A 779 GLN cc_start: 0.6966 (mt0) cc_final: 0.6520 (mp10) REVERT: A 788 LEU cc_start: 0.8159 (mt) cc_final: 0.7827 (mt) REVERT: A 789 MET cc_start: 0.7183 (mmp) cc_final: 0.6791 (mmp) REVERT: A 822 ASN cc_start: 0.8203 (t0) cc_final: 0.7861 (m-40) REVERT: A 827 LYS cc_start: 0.8495 (mtpt) cc_final: 0.8039 (mtpt) REVERT: A 828 ARG cc_start: 0.8406 (mtm110) cc_final: 0.8199 (mtm110) REVERT: A 851 LYS cc_start: 0.8110 (mmtp) cc_final: 0.7805 (mmtp) REVERT: A 860 ARG cc_start: 0.6650 (ptp-110) cc_final: 0.6348 (ptp-110) REVERT: A 971 ARG cc_start: 0.7806 (mtm-85) cc_final: 0.6618 (mtt-85) REVERT: A 1899 GLU cc_start: 0.7235 (mt-10) cc_final: 0.7021 (mt-10) REVERT: A 1902 GLU cc_start: 0.7302 (tp30) cc_final: 0.6715 (tp30) REVERT: A 1909 GLU cc_start: 0.6948 (mt-10) cc_final: 0.6578 (tp30) REVERT: A 1948 PHE cc_start: 0.7634 (t80) cc_final: 0.7133 (t80) REVERT: A 1952 THR cc_start: 0.7828 (p) cc_final: 0.7322 (p) REVERT: A 1963 GLN cc_start: 0.8110 (tp40) cc_final: 0.7538 (tm-30) REVERT: A 1977 ILE cc_start: 0.8241 (mt) cc_final: 0.7986 (mm) REVERT: A 2026 CYS cc_start: 0.7165 (m) cc_final: 0.6792 (m) REVERT: A 2029 ARG cc_start: 0.7582 (mmm-85) cc_final: 0.7181 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8027 (mt) cc_final: 0.7773 (tp) REVERT: A 2041 ASP cc_start: 0.7367 (m-30) cc_final: 0.7071 (m-30) REVERT: A 2101 LEU cc_start: 0.8386 (mt) cc_final: 0.8145 (mm) REVERT: A 2131 ASP cc_start: 0.8085 (p0) cc_final: 0.7820 (p0) REVERT: B 133 MET cc_start: 0.5607 (mmt) cc_final: 0.5361 (mmt) REVERT: C 73 GLN cc_start: 0.7710 (mt0) cc_final: 0.7179 (mm-40) REVERT: C 112 ILE cc_start: 0.7964 (tp) cc_final: 0.7627 (pt) REVERT: C 188 ILE cc_start: 0.8682 (mt) cc_final: 0.8289 (mm) REVERT: C 193 LEU cc_start: 0.7903 (OUTLIER) cc_final: 0.7594 (mt) REVERT: C 220 MET cc_start: 0.7605 (mmt) cc_final: 0.7334 (mmt) REVERT: C 310 GLN cc_start: 0.8309 (mt0) cc_final: 0.7878 (mt0) REVERT: C 332 ARG cc_start: 0.7770 (tpt-90) cc_final: 0.7390 (tpp-160) REVERT: C 358 TYR cc_start: 0.7480 (t80) cc_final: 0.6855 (t80) REVERT: C 366 ILE cc_start: 0.8467 (tp) cc_final: 0.8216 (tt) REVERT: D 25 GLN cc_start: 0.8417 (tp40) cc_final: 0.7842 (tp40) REVERT: D 29 ASN cc_start: 0.8342 (m-40) cc_final: 0.8045 (m-40) REVERT: D 101 TYR cc_start: 0.7693 (t80) cc_final: 0.7414 (t80) REVERT: E 17 SER cc_start: 0.8566 (m) cc_final: 0.7776 (t) REVERT: E 37 SER cc_start: 0.8078 (m) cc_final: 0.7723 (p) REVERT: E 43 GLU cc_start: 0.6529 (mp0) cc_final: 0.5762 (mp0) REVERT: E 44 ASN cc_start: 0.7751 (t0) cc_final: 0.7070 (m110) REVERT: E 47 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6719 (mp0) REVERT: E 105 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6758 (mt-10) REVERT: E 111 VAL cc_start: 0.7182 (t) cc_final: 0.6936 (p) REVERT: E 122 LEU cc_start: 0.8486 (tp) cc_final: 0.8016 (tp) REVERT: E 125 LYS cc_start: 0.8008 (mttt) cc_final: 0.7435 (mtmm) REVERT: E 132 GLU cc_start: 0.7378 (tt0) cc_final: 0.6847 (tt0) REVERT: E 168 LYS cc_start: 0.7719 (ttmt) cc_final: 0.7369 (ttmt) REVERT: E 177 PHE cc_start: 0.8060 (t80) cc_final: 0.7605 (t80) REVERT: E 180 LEU cc_start: 0.8224 (mt) cc_final: 0.7834 (mm) REVERT: E 189 ASP cc_start: 0.7534 (m-30) cc_final: 0.7253 (m-30) REVERT: E 190 VAL cc_start: 0.8194 (t) cc_final: 0.7792 (p) REVERT: E 209 TYR cc_start: 0.7914 (m-80) cc_final: 0.7562 (m-80) REVERT: E 229 HIS cc_start: 0.8054 (t70) cc_final: 0.7492 (t70) REVERT: E 231 LYS cc_start: 0.8156 (mttp) cc_final: 0.7511 (mttp) REVERT: E 232 LYS cc_start: 0.8165 (tptt) cc_final: 0.7854 (tptt) REVERT: E 245 VAL cc_start: 0.7833 (t) cc_final: 0.7518 (m) REVERT: E 247 ASN cc_start: 0.8030 (m110) cc_final: 0.7759 (m110) REVERT: E 249 ARG cc_start: 0.6919 (OUTLIER) cc_final: 0.6414 (mmt-90) REVERT: E 287 ILE cc_start: 0.7628 (mt) cc_final: 0.7277 (mm) REVERT: E 303 GLU cc_start: 0.7079 (mm-30) cc_final: 0.6595 (mm-30) REVERT: E 332 ASN cc_start: 0.8286 (p0) cc_final: 0.7922 (p0) REVERT: E 361 ILE cc_start: 0.8534 (mt) cc_final: 0.8233 (mm) REVERT: E 371 MET cc_start: 0.8123 (mtt) cc_final: 0.7558 (mtt) REVERT: E 372 LYS cc_start: 0.8560 (mtpt) cc_final: 0.8320 (mtpt) REVERT: E 384 ILE cc_start: 0.8366 (mt) cc_final: 0.7842 (tt) REVERT: E 393 HIS cc_start: 0.8030 (t70) cc_final: 0.7792 (t70) REVERT: E 414 ASN cc_start: 0.7807 (t0) cc_final: 0.7430 (t0) REVERT: E 439 ASP cc_start: 0.7193 (p0) cc_final: 0.6791 (p0) REVERT: E 445 LYS cc_start: 0.7662 (mmtp) cc_final: 0.7380 (mmtp) REVERT: F 18 ARG cc_start: 0.7975 (mmm-85) cc_final: 0.7366 (mtp85) REVERT: F 90 MET cc_start: 0.8211 (mtm) cc_final: 0.7959 (mtm) REVERT: F 97 ASP cc_start: 0.7230 (m-30) cc_final: 0.6766 (t0) REVERT: F 101 THR cc_start: 0.7796 (m) cc_final: 0.7210 (p) REVERT: F 107 GLU cc_start: 0.6872 (mt-10) cc_final: 0.6586 (mt-10) REVERT: F 115 LYS cc_start: 0.7929 (mtmt) cc_final: 0.7579 (ptpt) REVERT: F 117 GLU cc_start: 0.6792 (tp30) cc_final: 0.6343 (tp30) REVERT: F 121 GLN cc_start: 0.8198 (mt0) cc_final: 0.7657 (mt0) REVERT: F 130 ARG cc_start: 0.7762 (ttm170) cc_final: 0.7053 (ttm170) REVERT: F 137 ILE cc_start: 0.7945 (OUTLIER) cc_final: 0.7562 (mt) REVERT: F 168 MET cc_start: 0.6599 (ptp) cc_final: 0.6057 (ptp) REVERT: F 171 ILE cc_start: 0.8293 (mt) cc_final: 0.8023 (mm) REVERT: F 180 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7267 (mm-30) REVERT: F 184 LYS cc_start: 0.8181 (mmtm) cc_final: 0.7848 (mmtm) REVERT: F 188 GLN cc_start: 0.7492 (mt0) cc_final: 0.7032 (pt0) REVERT: F 202 ILE cc_start: 0.7904 (mt) cc_final: 0.7679 (mm) REVERT: F 207 ARG cc_start: 0.7341 (mtp85) cc_final: 0.7008 (mtp180) REVERT: F 216 ASP cc_start: 0.6989 (m-30) cc_final: 0.6555 (m-30) REVERT: F 246 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6874 (mt-10) REVERT: F 258 LEU cc_start: 0.7953 (mt) cc_final: 0.7653 (mt) REVERT: F 267 GLU cc_start: 0.7546 (mt-10) cc_final: 0.6994 (mt-10) REVERT: F 276 ILE cc_start: 0.7879 (mt) cc_final: 0.7572 (mt) REVERT: F 279 LYS cc_start: 0.7842 (tppp) cc_final: 0.7516 (tptp) REVERT: F 286 GLU cc_start: 0.6725 (mt-10) cc_final: 0.6454 (mt-10) REVERT: F 303 MET cc_start: 0.7301 (mmp) cc_final: 0.7029 (mmm) REVERT: F 305 ASP cc_start: 0.7463 (p0) cc_final: 0.7232 (p0) REVERT: F 341 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7193 (mt0) REVERT: F 368 LYS cc_start: 0.8421 (ttmt) cc_final: 0.8018 (ttmt) REVERT: F 389 VAL cc_start: 0.7700 (t) cc_final: 0.7390 (p) REVERT: F 391 THR cc_start: 0.7994 (m) cc_final: 0.7214 (p) REVERT: F 392 ARG cc_start: 0.7660 (ttp-110) cc_final: 0.7229 (ptm-80) REVERT: F 420 GLU cc_start: 0.7300 (tt0) cc_final: 0.6836 (tt0) REVERT: F 422 GLN cc_start: 0.7620 (mm-40) cc_final: 0.7039 (mm-40) REVERT: F 434 LEU cc_start: 0.7354 (mp) cc_final: 0.7039 (mp) REVERT: F 435 ASP cc_start: 0.7221 (p0) cc_final: 0.6558 (p0) REVERT: F 437 SER cc_start: 0.8152 (m) cc_final: 0.7594 (p) REVERT: F 440 THR cc_start: 0.8183 (m) cc_final: 0.7692 (p) REVERT: G 42 GLN cc_start: 0.7919 (mm110) cc_final: 0.7683 (mm110) REVERT: G 43 GLU cc_start: 0.6690 (mp0) cc_final: 0.6468 (mp0) REVERT: G 66 VAL cc_start: 0.8025 (t) cc_final: 0.7712 (m) REVERT: G 79 LEU cc_start: 0.7966 (mt) cc_final: 0.7600 (mt) REVERT: G 107 LYS cc_start: 0.7883 (pttt) cc_final: 0.7642 (pttt) REVERT: G 110 GLU cc_start: 0.7171 (tp30) cc_final: 0.6329 (tp30) REVERT: G 114 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6621 (mt-10) REVERT: G 126 GLU cc_start: 0.7332 (mt-10) cc_final: 0.6694 (mt-10) REVERT: G 128 LYS cc_start: 0.8025 (tttt) cc_final: 0.7722 (ttmm) REVERT: G 129 GLU cc_start: 0.6839 (tt0) cc_final: 0.6470 (mt-10) REVERT: G 173 ASP cc_start: 0.7595 (t0) cc_final: 0.6676 (p0) REVERT: G 176 ILE cc_start: 0.8065 (tp) cc_final: 0.7768 (tp) REVERT: G 183 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7477 (mm-30) REVERT: G 194 GLU cc_start: 0.6707 (tp30) cc_final: 0.6138 (tp30) REVERT: G 206 CYS cc_start: 0.8403 (t) cc_final: 0.7777 (p) REVERT: G 209 TYR cc_start: 0.7310 (m-10) cc_final: 0.6978 (m-80) REVERT: G 212 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7257 (mm-30) REVERT: G 219 GLU cc_start: 0.7083 (tp30) cc_final: 0.6632 (tp30) REVERT: G 225 LYS cc_start: 0.8380 (mmpt) cc_final: 0.7972 (mmpt) REVERT: G 232 LYS cc_start: 0.8492 (mttt) cc_final: 0.7929 (mtmm) REVERT: G 237 ASP cc_start: 0.6685 (OUTLIER) cc_final: 0.6270 (m-30) REVERT: G 244 ASP cc_start: 0.7359 (m-30) cc_final: 0.6633 (m-30) REVERT: G 249 ARG cc_start: 0.7623 (mtp85) cc_final: 0.7288 (mtp85) REVERT: G 259 MET cc_start: 0.6636 (mmt) cc_final: 0.6383 (mmt) REVERT: G 265 LYS cc_start: 0.7716 (ttpt) cc_final: 0.7265 (ttpp) REVERT: G 274 LYS cc_start: 0.8484 (ttmm) cc_final: 0.7927 (ttmm) REVERT: G 295 VAL cc_start: 0.8144 (t) cc_final: 0.7918 (m) REVERT: G 323 ILE cc_start: 0.7999 (OUTLIER) cc_final: 0.7644 (mt) REVERT: G 326 ILE cc_start: 0.7997 (mt) cc_final: 0.7716 (tp) REVERT: G 356 ASP cc_start: 0.6912 (t0) cc_final: 0.6659 (t0) REVERT: G 370 GLU cc_start: 0.7583 (mt-10) cc_final: 0.6936 (mt-10) REVERT: G 372 LYS cc_start: 0.8095 (ttmt) cc_final: 0.7716 (ttpp) REVERT: G 381 THR cc_start: 0.8179 (m) cc_final: 0.7797 (p) REVERT: G 382 GLU cc_start: 0.7053 (mt-10) cc_final: 0.6838 (mt-10) REVERT: G 384 ILE cc_start: 0.8463 (mt) cc_final: 0.7986 (pt) REVERT: G 393 HIS cc_start: 0.7909 (t70) cc_final: 0.7643 (t-90) REVERT: G 415 LEU cc_start: 0.7891 (mt) cc_final: 0.7578 (mt) REVERT: G 418 LYS cc_start: 0.8169 (mtpt) cc_final: 0.7858 (mtpt) REVERT: G 439 ASP cc_start: 0.7463 (p0) cc_final: 0.7255 (p0) REVERT: G 441 LYS cc_start: 0.8321 (mttt) cc_final: 0.7943 (mttp) REVERT: G 445 LYS cc_start: 0.7928 (mttm) cc_final: 0.7612 (mttm) REVERT: H 20 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6445 (mp0) REVERT: H 46 MET cc_start: 0.7223 (mtp) cc_final: 0.6875 (mtp) REVERT: H 53 ARG cc_start: 0.7851 (mtp180) cc_final: 0.7461 (mtp180) REVERT: H 90 MET cc_start: 0.7610 (mtm) cc_final: 0.7351 (ttm) REVERT: H 98 THR cc_start: 0.7995 (m) cc_final: 0.7539 (p) REVERT: H 113 MET cc_start: 0.6754 (ptt) cc_final: 0.6409 (ptp) REVERT: H 133 GLU cc_start: 0.7288 (tt0) cc_final: 0.6779 (tt0) REVERT: H 136 GLU cc_start: 0.7219 (pm20) cc_final: 0.6854 (pm20) REVERT: H 146 GLN cc_start: 0.7530 (tm-30) cc_final: 0.7084 (tm-30) REVERT: H 163 LEU cc_start: 0.7778 (mt) cc_final: 0.7486 (mm) REVERT: H 177 LYS cc_start: 0.7951 (ptpt) cc_final: 0.7536 (ptpt) REVERT: H 197 LYS cc_start: 0.8550 (mtpt) cc_final: 0.7835 (ttmm) REVERT: H 209 PHE cc_start: 0.8253 (t80) cc_final: 0.7488 (t80) REVERT: H 246 GLU cc_start: 0.7671 (mt-10) cc_final: 0.7272 (mt-10) REVERT: H 248 ASP cc_start: 0.7290 (m-30) cc_final: 0.6801 (m-30) REVERT: H 249 VAL cc_start: 0.8026 (m) cc_final: 0.7711 (p) REVERT: H 274 GLU cc_start: 0.7335 (mt-10) cc_final: 0.7113 (mt-10) REVERT: H 275 GLN cc_start: 0.7411 (mm110) cc_final: 0.7174 (mm110) REVERT: H 277 ASN cc_start: 0.7622 (m-40) cc_final: 0.7146 (m-40) REVERT: H 282 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6275 (mm-30) REVERT: H 332 ILE cc_start: 0.8315 (mt) cc_final: 0.8007 (tt) REVERT: H 334 ARG cc_start: 0.7341 (OUTLIER) cc_final: 0.6960 (ttp80) REVERT: H 335 ILE cc_start: 0.7845 (mt) cc_final: 0.7552 (mt) REVERT: H 342 SER cc_start: 0.7260 (m) cc_final: 0.6826 (t) REVERT: H 369 GLN cc_start: 0.7694 (tp-100) cc_final: 0.7333 (tt0) REVERT: H 382 MET cc_start: 0.6988 (ttp) cc_final: 0.6661 (ttp) REVERT: H 385 ASP cc_start: 0.7806 (m-30) cc_final: 0.7535 (m-30) REVERT: H 416 ARG cc_start: 0.7545 (ptt90) cc_final: 0.7095 (ptt-90) REVERT: H 441 GLN cc_start: 0.7815 (mt0) cc_final: 0.7538 (mt0) REVERT: I 17 SER cc_start: 0.8198 (m) cc_final: 0.7439 (t) REVERT: I 49 CYS cc_start: 0.8210 (m) cc_final: 0.7562 (m) REVERT: I 54 GLU cc_start: 0.7416 (mm-30) cc_final: 0.7117 (mm-30) REVERT: I 76 LYS cc_start: 0.7651 (mtmm) cc_final: 0.7329 (mtmt) REVERT: I 79 LEU cc_start: 0.8476 (mt) cc_final: 0.8150 (mm) REVERT: I 89 SER cc_start: 0.8042 (m) cc_final: 0.7780 (t) REVERT: I 114 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6696 (mt-10) REVERT: I 138 LEU cc_start: 0.8481 (tp) cc_final: 0.8189 (tt) REVERT: I 142 GLU cc_start: 0.6741 (tm-30) cc_final: 0.6388 (tm-30) REVERT: I 157 VAL cc_start: 0.8733 (t) cc_final: 0.8411 (m) REVERT: I 165 LYS cc_start: 0.8030 (mttm) cc_final: 0.7413 (mmmm) REVERT: I 167 THR cc_start: 0.7670 (m) cc_final: 0.7361 (p) REVERT: I 168 LYS cc_start: 0.7847 (tttp) cc_final: 0.7468 (mtpp) REVERT: I 176 ILE cc_start: 0.8335 (mt) cc_final: 0.7920 (mm) REVERT: I 182 LYS cc_start: 0.7925 (mttm) cc_final: 0.7604 (ttmm) REVERT: I 183 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7118 (mm-30) REVERT: I 212 GLU cc_start: 0.7286 (pt0) cc_final: 0.6933 (pt0) REVERT: I 215 LEU cc_start: 0.8295 (tp) cc_final: 0.7913 (mt) REVERT: I 232 LYS cc_start: 0.7685 (tttp) cc_final: 0.7415 (ttmm) REVERT: I 249 ARG cc_start: 0.6943 (mtp85) cc_final: 0.6581 (mpt-90) REVERT: I 267 LYS cc_start: 0.8199 (ttpp) cc_final: 0.7897 (ttpp) REVERT: I 270 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6575 (mt-10) REVERT: I 278 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7478 (mm-30) REVERT: I 279 ILE cc_start: 0.8086 (mt) cc_final: 0.7732 (mm) REVERT: I 311 CYS cc_start: 0.8038 (m) cc_final: 0.7426 (m) REVERT: I 399 THR cc_start: 0.7991 (m) cc_final: 0.7688 (p) REVERT: I 405 TYR cc_start: 0.7804 (t80) cc_final: 0.7023 (t80) REVERT: I 432 GLU cc_start: 0.7418 (tp30) cc_final: 0.7205 (tp30) REVERT: J 38 GLU cc_start: 0.7388 (mm-30) cc_final: 0.6965 (mm-30) REVERT: J 40 ARG cc_start: 0.7408 (mtt90) cc_final: 0.7166 (mtt90) REVERT: J 46 MET cc_start: 0.7350 (mmt) cc_final: 0.6641 (mmt) REVERT: J 83 LYS cc_start: 0.7989 (mtmm) cc_final: 0.7528 (mtmm) REVERT: J 88 MET cc_start: 0.7422 (mmp) cc_final: 0.7020 (mmm) REVERT: J 113 MET cc_start: 0.8401 (ptt) cc_final: 0.7962 (ptp) REVERT: J 144 GLU cc_start: 0.7421 (tt0) cc_final: 0.7084 (tt0) REVERT: J 164 LYS cc_start: 0.8430 (pttt) cc_final: 0.7754 (ttpp) REVERT: J 168 MET cc_start: 0.6981 (ptp) cc_final: 0.6689 (ptp) REVERT: J 169 GLU cc_start: 0.7488 (tt0) cc_final: 0.7006 (tt0) REVERT: J 183 THR cc_start: 0.8097 (m) cc_final: 0.7719 (p) REVERT: J 201 LYS cc_start: 0.7785 (tttt) cc_final: 0.7583 (tttt) REVERT: J 269 LYS cc_start: 0.7705 (mmtp) cc_final: 0.7352 (mmtp) REVERT: J 288 LYS cc_start: 0.8325 (mttm) cc_final: 0.8054 (mtmm) REVERT: J 303 MET cc_start: 0.7169 (mmp) cc_final: 0.6192 (mmm) REVERT: J 307 GLU cc_start: 0.7008 (mt-10) cc_final: 0.6743 (mm-30) REVERT: J 336 ARG cc_start: 0.7937 (mtp180) cc_final: 0.7388 (mtm180) REVERT: J 404 GLN cc_start: 0.7805 (mt0) cc_final: 0.7416 (mt0) REVERT: J 416 ARG cc_start: 0.7694 (ptt90) cc_final: 0.7476 (ptt90) REVERT: J 420 GLU cc_start: 0.7381 (tt0) cc_final: 0.6771 (tt0) REVERT: J 422 GLN cc_start: 0.7891 (mm-40) cc_final: 0.7415 (mp-120) REVERT: J 427 LYS cc_start: 0.7763 (mttm) cc_final: 0.7484 (mmmm) REVERT: J 441 GLN cc_start: 0.7430 (mt0) cc_final: 0.7152 (mt0) REVERT: J 444 LYS cc_start: 0.7947 (mmmm) cc_final: 0.7556 (mmmm) REVERT: J 446 TYR cc_start: 0.6758 (m-80) cc_final: 0.6312 (m-80) REVERT: J 447 GLN cc_start: 0.7306 (pt0) cc_final: 0.7091 (pt0) REVERT: Q 36 LYS cc_start: 0.8453 (mmtp) cc_final: 0.8176 (mmtp) REVERT: Q 56 GLU cc_start: 0.7419 (tt0) cc_final: 0.6854 (mt-10) REVERT: Q 84 GLN cc_start: 0.7618 (tm130) cc_final: 0.7270 (tm-30) REVERT: R 56 SER cc_start: 0.8048 (t) cc_final: 0.7274 (p) REVERT: R 59 MET cc_start: 0.6765 (tpp) cc_final: 0.6436 (tpp) REVERT: R 61 ILE cc_start: 0.7748 (mt) cc_final: 0.7463 (mt) REVERT: R 62 MET cc_start: 0.6411 (mmm) cc_final: 0.6061 (mmm) REVERT: R 79 ARG cc_start: 0.7384 (mtm-85) cc_final: 0.6921 (ttm-80) REVERT: R 84 ASN cc_start: 0.8532 (m-40) cc_final: 0.8052 (m110) REVERT: R 85 LYS cc_start: 0.8293 (mtmm) cc_final: 0.7980 (mmmm) REVERT: R 90 THR cc_start: 0.8270 (m) cc_final: 0.7897 (p) REVERT: R 100 LEU cc_start: 0.8644 (mt) cc_final: 0.8309 (mt) REVERT: R 109 HIS cc_start: 0.7934 (m90) cc_final: 0.6775 (m-70) REVERT: R 113 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7105 (mm-30) REVERT: S 32 ARG cc_start: 0.8489 (ttp-110) cc_final: 0.8196 (ttp-110) REVERT: S 54 VAL cc_start: 0.8821 (t) cc_final: 0.8599 (m) REVERT: S 59 THR cc_start: 0.8430 (m) cc_final: 0.8054 (t) REVERT: S 87 VAL cc_start: 0.8528 (t) cc_final: 0.8205 (m) REVERT: S 93 LEU cc_start: 0.8433 (mt) cc_final: 0.8179 (mm) REVERT: S 95 LYS cc_start: 0.8389 (ttmt) cc_final: 0.8076 (ttmt) REVERT: T 43 LYS cc_start: 0.8725 (mttt) cc_final: 0.8343 (mttp) REVERT: T 47 GLN cc_start: 0.7701 (mt0) cc_final: 0.7405 (mt0) REVERT: T 57 LYS cc_start: 0.8014 (mmmt) cc_final: 0.7746 (mtpp) REVERT: T 59 MET cc_start: 0.8224 (tpp) cc_final: 0.7920 (tpp) REVERT: T 76 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7424 (mm-30) REVERT: T 93 GLU cc_start: 0.7642 (mp0) cc_final: 0.6694 (mp0) REVERT: T 95 GLN cc_start: 0.8639 (tt0) cc_final: 0.8291 (tp40) REVERT: T 96 THR cc_start: 0.8640 (m) cc_final: 0.8287 (p) REVERT: T 108 LYS cc_start: 0.7776 (mtmm) cc_final: 0.7297 (mtmm) REVERT: T 120 LYS cc_start: 0.8090 (tttp) cc_final: 0.7729 (ttmm) REVERT: U 126 LEU cc_start: 0.8194 (tp) cc_final: 0.7865 (tp) REVERT: U 131 ARG cc_start: 0.7971 (ttm170) cc_final: 0.7611 (mtp85) REVERT: V 31 LYS cc_start: 0.7764 (mtmm) cc_final: 0.7451 (mtmm) REVERT: W 41 TYR cc_start: 0.7427 (m-80) cc_final: 0.7045 (m-10) REVERT: W 73 GLU cc_start: 0.8125 (tt0) cc_final: 0.6822 (tt0) REVERT: W 90 MET cc_start: 0.7542 (mmm) cc_final: 0.7229 (tmm) REVERT: W 96 SER cc_start: 0.8210 (p) cc_final: 0.7805 (m) REVERT: W 100 LEU cc_start: 0.7670 (mp) cc_final: 0.7460 (mm) REVERT: W 128 ARG cc_start: 0.8310 (mtp180) cc_final: 0.8015 (mtp-110) REVERT: X 25 ASN cc_start: 0.7940 (m110) cc_final: 0.7044 (m110) REVERT: X 30 THR cc_start: 0.8413 (OUTLIER) cc_final: 0.7867 (p) REVERT: X 66 ILE cc_start: 0.8797 (mt) cc_final: 0.8536 (mm) REVERT: X 72 TYR cc_start: 0.8139 (m-80) cc_final: 0.7905 (m-80) REVERT: X 73 THR cc_start: 0.7714 (m) cc_final: 0.7373 (m) REVERT: X 88 TYR cc_start: 0.8128 (m-10) cc_final: 0.7677 (m-80) outliers start: 122 outliers final: 87 residues processed: 1508 average time/residue: 0.2811 time to fit residues: 663.4073 Evaluate side-chains 1538 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1442 time to evaluate : 1.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 137 GLU Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 335 ASN Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 380 GLN Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 169 GLN Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 288 ASP Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 396 GLU Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 41 VAL Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 131 optimal weight: 0.9990 chunk 288 optimal weight: 0.5980 chunk 361 optimal weight: 0.7980 chunk 350 optimal weight: 6.9990 chunk 425 optimal weight: 1.9990 chunk 151 optimal weight: 3.9990 chunk 36 optimal weight: 2.9990 chunk 245 optimal weight: 0.5980 chunk 120 optimal weight: 0.0870 chunk 334 optimal weight: 1.9990 chunk 138 optimal weight: 0.9990 overall best weight: 0.6160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A 902 ASN A1896 GLN ** A2031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2084 HIS A2099 GLN ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2181 ASN D 113 GLN E 115 ASN G 289 GLN G 429 HIS ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** H 344 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 HIS I 262 GLN J 49 GLN ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.120573 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.101083 restraints weight = 79003.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.104291 restraints weight = 38975.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.106360 restraints weight = 22822.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.107774 restraints weight = 15312.324| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.108712 restraints weight = 11375.947| |-----------------------------------------------------------------------------| r_work (final): 0.3402 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7238 moved from start: 0.3071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 44224 Z= 0.142 Angle : 0.618 12.365 60880 Z= 0.324 Chirality : 0.044 0.344 6937 Planarity : 0.004 0.083 6837 Dihedral : 21.581 170.748 8214 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Rotamer: Outliers : 2.97 % Allowed : 18.90 % Favored : 78.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.44 (0.12), residues: 4651 helix: 1.68 (0.11), residues: 2355 sheet: 0.40 (0.20), residues: 667 loop : 0.27 (0.15), residues: 1629 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG A 968 TYR 0.034 0.002 TYR T 40 PHE 0.023 0.001 PHE C 60 TRP 0.100 0.003 TRP A 667 HIS 0.007 0.001 HIS S 82 Details of bonding type rmsd/Z covalent geometry : bond 0.00299 / 0.14 (44216) covalent geometry : angle 0.61745 / 0.32 (60871) hydrogen bonds : bond 0.04161 / 2.76 ( 2157) hydrogen bonds : angle 3.87572 / 2.79 ( 5922) metal coordination : bond 0.00871 / 0.37 ( 8) metal coordination : angle 2.06764 / 0.87 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1578 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1458 time to evaluate : 1.379 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: A 635 LYS cc_start: 0.8527 (tppt) cc_final: 0.7943 (tppt) REVERT: A 649 LYS cc_start: 0.5619 (mtmm) cc_final: 0.5280 (mtmm) REVERT: A 684 MET cc_start: 0.7650 (tpt) cc_final: 0.7373 (tpt) REVERT: A 686 LEU cc_start: 0.8352 (mt) cc_final: 0.8034 (mt) REVERT: A 742 TYR cc_start: 0.6462 (OUTLIER) cc_final: 0.5949 (m-80) REVERT: A 752 LYS cc_start: 0.7960 (pttp) cc_final: 0.7629 (pttp) REVERT: A 755 LYS cc_start: 0.8773 (mttm) cc_final: 0.8364 (mptt) REVERT: A 766 ASN cc_start: 0.7915 (m110) cc_final: 0.7168 (p0) REVERT: A 779 GLN cc_start: 0.6982 (mt0) cc_final: 0.6538 (mp10) REVERT: A 788 LEU cc_start: 0.8166 (mt) cc_final: 0.7847 (mt) REVERT: A 789 MET cc_start: 0.7178 (mmp) cc_final: 0.6741 (mmp) REVERT: A 822 ASN cc_start: 0.8209 (t0) cc_final: 0.7859 (m-40) REVERT: A 827 LYS cc_start: 0.8493 (mtpt) cc_final: 0.8025 (mtpt) REVERT: A 828 ARG cc_start: 0.8408 (mtm110) cc_final: 0.8195 (mtm110) REVERT: A 851 LYS cc_start: 0.8111 (mmtp) cc_final: 0.7832 (mmtp) REVERT: A 860 ARG cc_start: 0.6657 (ptp-110) cc_final: 0.6353 (ptp-110) REVERT: A 899 LYS cc_start: 0.7751 (mtmt) cc_final: 0.7245 (mtmt) REVERT: A 968 ARG cc_start: 0.8006 (ttm-80) cc_final: 0.7144 (mtp85) REVERT: A 971 ARG cc_start: 0.7825 (mtm-85) cc_final: 0.6590 (mtt-85) REVERT: A 1892 LYS cc_start: 0.7808 (ttmm) cc_final: 0.7537 (ttpp) REVERT: A 1902 GLU cc_start: 0.7316 (tp30) cc_final: 0.6785 (tp30) REVERT: A 1909 GLU cc_start: 0.6926 (mt-10) cc_final: 0.6610 (tp30) REVERT: A 1948 PHE cc_start: 0.7613 (t80) cc_final: 0.7143 (t80) REVERT: A 1952 THR cc_start: 0.7864 (p) cc_final: 0.7322 (p) REVERT: A 1963 GLN cc_start: 0.8028 (tp40) cc_final: 0.7487 (tm-30) REVERT: A 1977 ILE cc_start: 0.8269 (mt) cc_final: 0.7983 (mm) REVERT: A 1984 GLU cc_start: 0.6981 (tp30) cc_final: 0.6741 (tp30) REVERT: A 2002 ARG cc_start: 0.7841 (mtt90) cc_final: 0.7570 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7124 (m) cc_final: 0.6759 (m) REVERT: A 2029 ARG cc_start: 0.7420 (mmm-85) cc_final: 0.7161 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8027 (mt) cc_final: 0.7779 (tp) REVERT: A 2041 ASP cc_start: 0.7351 (m-30) cc_final: 0.7039 (m-30) REVERT: A 2101 LEU cc_start: 0.8401 (mt) cc_final: 0.8175 (mm) REVERT: A 2131 ASP cc_start: 0.8212 (p0) cc_final: 0.7793 (p0) REVERT: B 133 MET cc_start: 0.5630 (mmt) cc_final: 0.5380 (mmt) REVERT: C 4 LEU cc_start: 0.7579 (tp) cc_final: 0.7268 (tp) REVERT: C 73 GLN cc_start: 0.7623 (mt0) cc_final: 0.7149 (mm-40) REVERT: C 112 ILE cc_start: 0.7849 (OUTLIER) cc_final: 0.7529 (pt) REVERT: C 191 ARG cc_start: 0.6937 (mtm180) cc_final: 0.6730 (mtm-85) REVERT: C 193 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7700 (mt) REVERT: C 220 MET cc_start: 0.7602 (mmt) cc_final: 0.7263 (mmt) REVERT: C 310 GLN cc_start: 0.8286 (mt0) cc_final: 0.7872 (mt0) REVERT: C 358 TYR cc_start: 0.7510 (t80) cc_final: 0.6888 (t80) REVERT: C 382 TYR cc_start: 0.5843 (t80) cc_final: 0.5572 (t80) REVERT: D 25 GLN cc_start: 0.8421 (tp40) cc_final: 0.7719 (tp40) REVERT: D 29 ASN cc_start: 0.8351 (m-40) cc_final: 0.7866 (m-40) REVERT: D 101 TYR cc_start: 0.7674 (t80) cc_final: 0.7426 (t80) REVERT: E 17 SER cc_start: 0.8589 (m) cc_final: 0.7805 (t) REVERT: E 37 SER cc_start: 0.8072 (m) cc_final: 0.7717 (p) REVERT: E 43 GLU cc_start: 0.6529 (mp0) cc_final: 0.5767 (mp0) REVERT: E 44 ASN cc_start: 0.7754 (t0) cc_final: 0.7046 (m110) REVERT: E 47 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6820 (mp0) REVERT: E 105 GLU cc_start: 0.7236 (mt-10) cc_final: 0.6759 (mt-10) REVERT: E 111 VAL cc_start: 0.7196 (t) cc_final: 0.6944 (p) REVERT: E 122 LEU cc_start: 0.8487 (tp) cc_final: 0.8029 (tp) REVERT: E 125 LYS cc_start: 0.8022 (mttt) cc_final: 0.7399 (mtmm) REVERT: E 132 GLU cc_start: 0.7378 (tt0) cc_final: 0.6806 (tt0) REVERT: E 168 LYS cc_start: 0.7724 (ttmt) cc_final: 0.7410 (mmmm) REVERT: E 177 PHE cc_start: 0.8054 (t80) cc_final: 0.7613 (t80) REVERT: E 180 LEU cc_start: 0.8194 (mt) cc_final: 0.7813 (mm) REVERT: E 189 ASP cc_start: 0.7552 (m-30) cc_final: 0.7274 (m-30) REVERT: E 190 VAL cc_start: 0.8204 (t) cc_final: 0.7875 (p) REVERT: E 209 TYR cc_start: 0.7862 (m-80) cc_final: 0.7602 (m-80) REVERT: E 229 HIS cc_start: 0.8058 (t70) cc_final: 0.7472 (t70) REVERT: E 231 LYS cc_start: 0.8133 (mttp) cc_final: 0.7502 (mttp) REVERT: E 232 LYS cc_start: 0.8164 (tptt) cc_final: 0.7853 (tptt) REVERT: E 245 VAL cc_start: 0.7833 (t) cc_final: 0.7531 (m) REVERT: E 247 ASN cc_start: 0.8049 (m110) cc_final: 0.7755 (m110) REVERT: E 249 ARG cc_start: 0.6875 (OUTLIER) cc_final: 0.6405 (mmt-90) REVERT: E 287 ILE cc_start: 0.7638 (mt) cc_final: 0.7276 (mm) REVERT: E 303 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6614 (mm-30) REVERT: E 332 ASN cc_start: 0.8303 (p0) cc_final: 0.7943 (p0) REVERT: E 361 ILE cc_start: 0.8485 (mt) cc_final: 0.8221 (mm) REVERT: E 371 MET cc_start: 0.8113 (mtt) cc_final: 0.7574 (mtt) REVERT: E 372 LYS cc_start: 0.8563 (mtpt) cc_final: 0.8323 (mtpt) REVERT: E 384 ILE cc_start: 0.8394 (mt) cc_final: 0.7889 (tt) REVERT: E 393 HIS cc_start: 0.8042 (t70) cc_final: 0.7803 (t70) REVERT: E 414 ASN cc_start: 0.7844 (t0) cc_final: 0.7401 (t0) REVERT: E 439 ASP cc_start: 0.7179 (p0) cc_final: 0.6788 (p0) REVERT: F 18 ARG cc_start: 0.7962 (mmm-85) cc_final: 0.7372 (mtp85) REVERT: F 97 ASP cc_start: 0.7207 (m-30) cc_final: 0.6723 (t0) REVERT: F 101 THR cc_start: 0.7797 (m) cc_final: 0.7207 (p) REVERT: F 107 GLU cc_start: 0.6862 (mt-10) cc_final: 0.6579 (mt-10) REVERT: F 115 LYS cc_start: 0.7919 (mtmt) cc_final: 0.7691 (ptpt) REVERT: F 117 GLU cc_start: 0.6815 (tp30) cc_final: 0.6331 (tp30) REVERT: F 121 GLN cc_start: 0.8186 (mt0) cc_final: 0.7804 (mt0) REVERT: F 130 ARG cc_start: 0.7777 (ttm170) cc_final: 0.7103 (ttp80) REVERT: F 137 ILE cc_start: 0.7922 (OUTLIER) cc_final: 0.7520 (mt) REVERT: F 160 LYS cc_start: 0.7185 (ttpt) cc_final: 0.6704 (mmmt) REVERT: F 171 ILE cc_start: 0.8324 (mt) cc_final: 0.8002 (mm) REVERT: F 180 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7268 (mm-30) REVERT: F 184 LYS cc_start: 0.8196 (mmtm) cc_final: 0.7856 (mmtm) REVERT: F 188 GLN cc_start: 0.7499 (mt0) cc_final: 0.7062 (pt0) REVERT: F 202 ILE cc_start: 0.7890 (mt) cc_final: 0.7664 (mm) REVERT: F 207 ARG cc_start: 0.7328 (mtp85) cc_final: 0.6975 (mtp180) REVERT: F 216 ASP cc_start: 0.6995 (m-30) cc_final: 0.6571 (m-30) REVERT: F 246 GLU cc_start: 0.7258 (mt-10) cc_final: 0.6869 (mt-10) REVERT: F 258 LEU cc_start: 0.7997 (mt) cc_final: 0.7657 (mt) REVERT: F 267 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7018 (mt-10) REVERT: F 276 ILE cc_start: 0.7877 (mt) cc_final: 0.7573 (mt) REVERT: F 279 LYS cc_start: 0.7830 (tppp) cc_final: 0.7515 (tptp) REVERT: F 286 GLU cc_start: 0.6720 (mt-10) cc_final: 0.6452 (mt-10) REVERT: F 341 GLN cc_start: 0.7686 (mm-40) cc_final: 0.7196 (mt0) REVERT: F 368 LYS cc_start: 0.8429 (ttmt) cc_final: 0.8027 (ttmt) REVERT: F 387 TYR cc_start: 0.8207 (m-80) cc_final: 0.7964 (m-80) REVERT: F 389 VAL cc_start: 0.7710 (t) cc_final: 0.7401 (p) REVERT: F 391 THR cc_start: 0.7959 (m) cc_final: 0.7200 (p) REVERT: F 392 ARG cc_start: 0.7689 (ttp-110) cc_final: 0.7188 (ptm-80) REVERT: F 420 GLU cc_start: 0.7293 (tt0) cc_final: 0.6769 (tt0) REVERT: F 422 GLN cc_start: 0.7634 (mm-40) cc_final: 0.7020 (mm-40) REVERT: F 434 LEU cc_start: 0.7319 (mp) cc_final: 0.7019 (mp) REVERT: F 435 ASP cc_start: 0.7230 (p0) cc_final: 0.6590 (p0) REVERT: F 437 SER cc_start: 0.8040 (m) cc_final: 0.7762 (p) REVERT: F 446 TYR cc_start: 0.5977 (m-80) cc_final: 0.5701 (m-80) REVERT: G 43 GLU cc_start: 0.6699 (mp0) cc_final: 0.6488 (mp0) REVERT: G 66 VAL cc_start: 0.8046 (t) cc_final: 0.7730 (m) REVERT: G 79 LEU cc_start: 0.7960 (mt) cc_final: 0.7590 (mt) REVERT: G 110 GLU cc_start: 0.7214 (tp30) cc_final: 0.6361 (tp30) REVERT: G 114 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6598 (mt-10) REVERT: G 126 GLU cc_start: 0.7310 (mt-10) cc_final: 0.6733 (mt-10) REVERT: G 128 LYS cc_start: 0.8026 (tttt) cc_final: 0.7729 (ttmm) REVERT: G 129 GLU cc_start: 0.6892 (tt0) cc_final: 0.6494 (mt-10) REVERT: G 173 ASP cc_start: 0.7639 (t0) cc_final: 0.6521 (p0) REVERT: G 176 ILE cc_start: 0.8179 (tp) cc_final: 0.7785 (tp) REVERT: G 183 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7489 (mm-30) REVERT: G 194 GLU cc_start: 0.6685 (tp30) cc_final: 0.6115 (tp30) REVERT: G 206 CYS cc_start: 0.8370 (t) cc_final: 0.7617 (p) REVERT: G 209 TYR cc_start: 0.7297 (m-10) cc_final: 0.6913 (m-80) REVERT: G 212 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7332 (mm-30) REVERT: G 219 GLU cc_start: 0.7069 (tp30) cc_final: 0.6625 (tp30) REVERT: G 225 LYS cc_start: 0.8371 (mmpt) cc_final: 0.7981 (mmpt) REVERT: G 232 LYS cc_start: 0.8479 (mttt) cc_final: 0.7924 (mtmm) REVERT: G 237 ASP cc_start: 0.6578 (OUTLIER) cc_final: 0.6198 (m-30) REVERT: G 244 ASP cc_start: 0.7321 (m-30) cc_final: 0.6651 (m-30) REVERT: G 249 ARG cc_start: 0.7622 (mtp85) cc_final: 0.7286 (mtp85) REVERT: G 254 GLN cc_start: 0.7794 (mm-40) cc_final: 0.7293 (mm-40) REVERT: G 259 MET cc_start: 0.6640 (mmt) cc_final: 0.6357 (mmt) REVERT: G 265 LYS cc_start: 0.7683 (ttpt) cc_final: 0.7292 (ttpp) REVERT: G 274 LYS cc_start: 0.8487 (ttmm) cc_final: 0.7936 (ttmm) REVERT: G 289 GLN cc_start: 0.7717 (mt0) cc_final: 0.7491 (mt0) REVERT: G 295 VAL cc_start: 0.8147 (t) cc_final: 0.7934 (m) REVERT: G 323 ILE cc_start: 0.7971 (OUTLIER) cc_final: 0.7662 (mt) REVERT: G 326 ILE cc_start: 0.7994 (mt) cc_final: 0.7729 (tp) REVERT: G 356 ASP cc_start: 0.6929 (t0) cc_final: 0.6634 (t0) REVERT: G 369 GLN cc_start: 0.7884 (mp10) cc_final: 0.7395 (tp40) REVERT: G 370 GLU cc_start: 0.7591 (mt-10) cc_final: 0.6957 (mt-10) REVERT: G 372 LYS cc_start: 0.8092 (ttmt) cc_final: 0.7779 (ttpp) REVERT: G 381 THR cc_start: 0.8154 (m) cc_final: 0.7784 (p) REVERT: G 382 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6818 (mt-10) REVERT: G 384 ILE cc_start: 0.8469 (mt) cc_final: 0.7987 (pt) REVERT: G 415 LEU cc_start: 0.7890 (mt) cc_final: 0.7578 (mt) REVERT: G 418 LYS cc_start: 0.8178 (mtpt) cc_final: 0.7855 (mtpt) REVERT: G 439 ASP cc_start: 0.7456 (p0) cc_final: 0.7242 (p0) REVERT: G 441 LYS cc_start: 0.8344 (mttt) cc_final: 0.7949 (mttp) REVERT: G 445 LYS cc_start: 0.7924 (mttm) cc_final: 0.7615 (mttm) REVERT: H 20 GLU cc_start: 0.6975 (OUTLIER) cc_final: 0.6447 (mp0) REVERT: H 46 MET cc_start: 0.7183 (mtp) cc_final: 0.6809 (mtp) REVERT: H 53 ARG cc_start: 0.7855 (mtp180) cc_final: 0.7455 (mtp180) REVERT: H 90 MET cc_start: 0.7602 (mtm) cc_final: 0.7343 (ttm) REVERT: H 98 THR cc_start: 0.8045 (m) cc_final: 0.7606 (p) REVERT: H 113 MET cc_start: 0.6740 (ptt) cc_final: 0.6417 (ptp) REVERT: H 133 GLU cc_start: 0.7304 (tt0) cc_final: 0.6803 (tt0) REVERT: H 136 GLU cc_start: 0.7137 (pm20) cc_final: 0.6753 (pm20) REVERT: H 146 GLN cc_start: 0.7545 (tm-30) cc_final: 0.7044 (tm-30) REVERT: H 163 LEU cc_start: 0.7782 (mt) cc_final: 0.7459 (mm) REVERT: H 167 GLU cc_start: 0.7363 (mt-10) cc_final: 0.6862 (mp0) REVERT: H 177 LYS cc_start: 0.7926 (ptpt) cc_final: 0.7546 (ptpt) REVERT: H 197 LYS cc_start: 0.8541 (mtpt) cc_final: 0.7824 (ttmm) REVERT: H 209 PHE cc_start: 0.8236 (t80) cc_final: 0.7495 (t80) REVERT: H 232 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7924 (tp) REVERT: H 246 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7259 (mt-10) REVERT: H 248 ASP cc_start: 0.7320 (m-30) cc_final: 0.6855 (m-30) REVERT: H 249 VAL cc_start: 0.7964 (m) cc_final: 0.7626 (p) REVERT: H 274 GLU cc_start: 0.7341 (mt-10) cc_final: 0.7128 (mt-10) REVERT: H 275 GLN cc_start: 0.7392 (mm110) cc_final: 0.7143 (mm110) REVERT: H 277 ASN cc_start: 0.7625 (m-40) cc_final: 0.7192 (m-40) REVERT: H 282 GLU cc_start: 0.6818 (mt-10) cc_final: 0.6437 (mm-30) REVERT: H 332 ILE cc_start: 0.8300 (mt) cc_final: 0.7991 (tt) REVERT: H 334 ARG cc_start: 0.7299 (OUTLIER) cc_final: 0.6971 (ttp80) REVERT: H 335 ILE cc_start: 0.7846 (mt) cc_final: 0.7528 (mt) REVERT: H 342 SER cc_start: 0.7265 (m) cc_final: 0.6802 (t) REVERT: H 369 GLN cc_start: 0.7680 (tp-100) cc_final: 0.7325 (tt0) REVERT: H 382 MET cc_start: 0.6974 (ttp) cc_final: 0.6653 (ttp) REVERT: H 385 ASP cc_start: 0.7823 (m-30) cc_final: 0.7543 (m-30) REVERT: H 416 ARG cc_start: 0.7539 (ptt90) cc_final: 0.7069 (ptt-90) REVERT: H 441 GLN cc_start: 0.7777 (mt0) cc_final: 0.7520 (mt0) REVERT: I 17 SER cc_start: 0.8156 (m) cc_final: 0.7404 (t) REVERT: I 54 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7127 (mm-30) REVERT: I 76 LYS cc_start: 0.7646 (mtmm) cc_final: 0.7403 (mttp) REVERT: I 79 LEU cc_start: 0.8483 (mt) cc_final: 0.8191 (mm) REVERT: I 89 SER cc_start: 0.8022 (m) cc_final: 0.7752 (t) REVERT: I 114 GLU cc_start: 0.7196 (mt-10) cc_final: 0.6786 (mt-10) REVERT: I 138 LEU cc_start: 0.8471 (tp) cc_final: 0.8215 (tt) REVERT: I 142 GLU cc_start: 0.6697 (tm-30) cc_final: 0.6432 (tp30) REVERT: I 157 VAL cc_start: 0.8746 (t) cc_final: 0.8406 (m) REVERT: I 165 LYS cc_start: 0.8038 (mttm) cc_final: 0.7470 (mmmm) REVERT: I 167 THR cc_start: 0.7648 (m) cc_final: 0.7378 (p) REVERT: I 168 LYS cc_start: 0.7864 (tttp) cc_final: 0.7473 (mtpp) REVERT: I 176 ILE cc_start: 0.8337 (mt) cc_final: 0.7982 (mm) REVERT: I 182 LYS cc_start: 0.7928 (mttm) cc_final: 0.7479 (ttmm) REVERT: I 183 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6996 (mm-30) REVERT: I 212 GLU cc_start: 0.7288 (pt0) cc_final: 0.6930 (pt0) REVERT: I 215 LEU cc_start: 0.8280 (tp) cc_final: 0.7910 (mt) REVERT: I 232 LYS cc_start: 0.7608 (tttp) cc_final: 0.7400 (ttmm) REVERT: I 236 GLN cc_start: 0.7385 (tt0) cc_final: 0.7020 (tt0) REVERT: I 262 GLN cc_start: 0.7945 (tt0) cc_final: 0.7558 (tp-100) REVERT: I 267 LYS cc_start: 0.8197 (ttpp) cc_final: 0.7953 (ttpp) REVERT: I 270 GLU cc_start: 0.6931 (mt-10) cc_final: 0.6597 (mt-10) REVERT: I 278 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7488 (mm-30) REVERT: I 279 ILE cc_start: 0.8074 (mt) cc_final: 0.7765 (mm) REVERT: I 311 CYS cc_start: 0.8036 (m) cc_final: 0.7397 (m) REVERT: I 339 ARG cc_start: 0.7791 (mmm160) cc_final: 0.7506 (mtp-110) REVERT: I 399 THR cc_start: 0.7996 (m) cc_final: 0.7716 (p) REVERT: I 405 TYR cc_start: 0.7777 (t80) cc_final: 0.7051 (t80) REVERT: I 427 LYS cc_start: 0.8411 (tttt) cc_final: 0.8110 (tttp) REVERT: I 432 GLU cc_start: 0.7424 (tp30) cc_final: 0.7222 (tp30) REVERT: J 40 ARG cc_start: 0.7417 (mtt90) cc_final: 0.7164 (mtt90) REVERT: J 46 MET cc_start: 0.7364 (mmt) cc_final: 0.6632 (mmt) REVERT: J 83 LYS cc_start: 0.7991 (mtmm) cc_final: 0.7524 (mtmm) REVERT: J 88 MET cc_start: 0.7400 (mmp) cc_final: 0.6999 (mmm) REVERT: J 113 MET cc_start: 0.8366 (ptt) cc_final: 0.7995 (ptp) REVERT: J 144 GLU cc_start: 0.7420 (tt0) cc_final: 0.7082 (tt0) REVERT: J 164 LYS cc_start: 0.8434 (pttt) cc_final: 0.7772 (ttpp) REVERT: J 168 MET cc_start: 0.6925 (OUTLIER) cc_final: 0.6362 (ptt) REVERT: J 169 GLU cc_start: 0.7488 (tt0) cc_final: 0.7003 (tt0) REVERT: J 183 THR cc_start: 0.8095 (m) cc_final: 0.7718 (p) REVERT: J 201 LYS cc_start: 0.7783 (tttt) cc_final: 0.7560 (tttt) REVERT: J 269 LYS cc_start: 0.7823 (mmtp) cc_final: 0.7504 (mmtp) REVERT: J 279 LYS cc_start: 0.8355 (tppt) cc_final: 0.7604 (mmmt) REVERT: J 288 LYS cc_start: 0.8318 (mttm) cc_final: 0.8038 (mtmm) REVERT: J 303 MET cc_start: 0.7150 (mmp) cc_final: 0.6192 (mmm) REVERT: J 334 ARG cc_start: 0.7696 (ttm-80) cc_final: 0.7452 (ttm-80) REVERT: J 336 ARG cc_start: 0.7950 (mtp180) cc_final: 0.7414 (mtm180) REVERT: J 404 GLN cc_start: 0.7800 (mt0) cc_final: 0.7413 (mt0) REVERT: J 416 ARG cc_start: 0.7701 (ptt90) cc_final: 0.7034 (ptt-90) REVERT: J 420 GLU cc_start: 0.7382 (tt0) cc_final: 0.6818 (tt0) REVERT: J 422 GLN cc_start: 0.7889 (mm-40) cc_final: 0.7462 (mp-120) REVERT: J 427 LYS cc_start: 0.7739 (mttm) cc_final: 0.7478 (mmmm) REVERT: J 438 ARG cc_start: 0.7640 (mtm180) cc_final: 0.7126 (mtm180) REVERT: J 441 GLN cc_start: 0.7407 (mt0) cc_final: 0.7108 (mt0) REVERT: J 444 LYS cc_start: 0.7928 (mmmm) cc_final: 0.7541 (mmmm) REVERT: J 446 TYR cc_start: 0.6725 (m-80) cc_final: 0.6295 (m-80) REVERT: J 447 GLN cc_start: 0.7305 (pt0) cc_final: 0.7095 (pt0) REVERT: Q 36 LYS cc_start: 0.8487 (mmtp) cc_final: 0.8208 (mmtp) REVERT: Q 56 GLU cc_start: 0.7423 (tt0) cc_final: 0.6857 (mt-10) REVERT: Q 84 GLN cc_start: 0.7629 (tm130) cc_final: 0.7271 (tm-30) REVERT: R 56 SER cc_start: 0.8038 (t) cc_final: 0.7238 (p) REVERT: R 59 MET cc_start: 0.6742 (tpp) cc_final: 0.6419 (tpp) REVERT: R 61 ILE cc_start: 0.7779 (mt) cc_final: 0.7503 (mt) REVERT: R 62 MET cc_start: 0.6390 (mmm) cc_final: 0.6042 (mmm) REVERT: R 79 ARG cc_start: 0.7393 (mtm-85) cc_final: 0.6918 (ttm-80) REVERT: R 84 ASN cc_start: 0.8545 (m-40) cc_final: 0.8098 (m110) REVERT: R 85 LYS cc_start: 0.8288 (mtmm) cc_final: 0.7961 (mmmm) REVERT: R 90 THR cc_start: 0.8212 (m) cc_final: 0.7809 (p) REVERT: R 100 LEU cc_start: 0.8632 (mt) cc_final: 0.8301 (mt) REVERT: R 109 HIS cc_start: 0.7965 (m90) cc_final: 0.6754 (m-70) REVERT: R 113 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7096 (mm-30) REVERT: S 54 VAL cc_start: 0.8820 (t) cc_final: 0.8605 (m) REVERT: S 59 THR cc_start: 0.8420 (m) cc_final: 0.7901 (p) REVERT: S 87 VAL cc_start: 0.8512 (t) cc_final: 0.8193 (m) REVERT: S 93 LEU cc_start: 0.8437 (mt) cc_final: 0.8185 (mm) REVERT: S 95 LYS cc_start: 0.8389 (ttmt) cc_final: 0.8080 (ttmt) REVERT: T 43 LYS cc_start: 0.8730 (mttt) cc_final: 0.8354 (mttp) REVERT: T 57 LYS cc_start: 0.8026 (mmmt) cc_final: 0.7779 (mtpp) REVERT: T 59 MET cc_start: 0.8226 (tpp) cc_final: 0.7911 (tpp) REVERT: T 95 GLN cc_start: 0.8634 (tt0) cc_final: 0.8277 (tp40) REVERT: T 96 THR cc_start: 0.8672 (m) cc_final: 0.8274 (p) REVERT: T 108 LYS cc_start: 0.7790 (mtmm) cc_final: 0.7285 (mtmm) REVERT: T 120 LYS cc_start: 0.8087 (tttp) cc_final: 0.7726 (ttmm) REVERT: U 90 MET cc_start: 0.6576 (mmm) cc_final: 0.6238 (mmm) REVERT: U 126 LEU cc_start: 0.8162 (tp) cc_final: 0.7855 (tp) REVERT: U 131 ARG cc_start: 0.7989 (ttm170) cc_final: 0.7624 (mtp85) REVERT: V 31 LYS cc_start: 0.7750 (mtmm) cc_final: 0.7460 (mtmm) REVERT: W 41 TYR cc_start: 0.7490 (m-80) cc_final: 0.7053 (m-10) REVERT: W 73 GLU cc_start: 0.8151 (tt0) cc_final: 0.6827 (tt0) REVERT: W 74 ILE cc_start: 0.8657 (mp) cc_final: 0.8420 (mp) REVERT: W 90 MET cc_start: 0.7556 (mmm) cc_final: 0.7311 (tmm) REVERT: W 96 SER cc_start: 0.8185 (p) cc_final: 0.7796 (m) REVERT: W 100 LEU cc_start: 0.7661 (mp) cc_final: 0.7454 (mm) REVERT: W 128 ARG cc_start: 0.8313 (mtp180) cc_final: 0.8021 (mtp-110) REVERT: X 25 ASN cc_start: 0.7925 (m110) cc_final: 0.7008 (m110) REVERT: X 30 THR cc_start: 0.8423 (OUTLIER) cc_final: 0.7874 (p) REVERT: X 66 ILE cc_start: 0.8803 (mt) cc_final: 0.8543 (mm) REVERT: X 72 TYR cc_start: 0.8090 (m-80) cc_final: 0.7568 (m-80) REVERT: X 73 THR cc_start: 0.7685 (m) cc_final: 0.7042 (m) REVERT: X 88 TYR cc_start: 0.8116 (m-10) cc_final: 0.7681 (m-80) outliers start: 120 outliers final: 89 residues processed: 1497 average time/residue: 0.2958 time to fit residues: 691.8500 Evaluate side-chains 1527 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 1426 time to evaluate : 1.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 137 GLU Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 218 MET Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 376 GLU Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 90 MET Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 396 GLU Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 68 GLN Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 299 optimal weight: 0.9990 chunk 461 optimal weight: 1.9990 chunk 293 optimal weight: 0.5980 chunk 357 optimal weight: 2.9990 chunk 3 optimal weight: 9.9990 chunk 233 optimal weight: 0.9980 chunk 485 optimal weight: 9.9990 chunk 275 optimal weight: 0.6980 chunk 411 optimal weight: 0.6980 chunk 157 optimal weight: 0.5980 chunk 182 optimal weight: 0.6980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 652 GLN A 719 HIS A 733 GLN A 753 ASN A2084 HIS ** A2099 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2181 ASN D 113 GLN E 115 ASN F 44 GLN ** G 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN I 20 HIS ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.120560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.101060 restraints weight = 78676.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.104260 restraints weight = 38896.593| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.106349 restraints weight = 22845.734| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.107752 restraints weight = 15295.875| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.108679 restraints weight = 11391.643| |-----------------------------------------------------------------------------| r_work (final): 0.3403 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7238 moved from start: 0.3180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 44224 Z= 0.145 Angle : 0.630 12.203 60880 Z= 0.330 Chirality : 0.044 0.347 6937 Planarity : 0.004 0.081 6837 Dihedral : 21.581 171.807 8214 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.79 % Allowed : 19.40 % Favored : 77.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.41 (0.12), residues: 4651 helix: 1.65 (0.11), residues: 2352 sheet: 0.39 (0.20), residues: 665 loop : 0.27 (0.15), residues: 1634 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG H 124 TYR 0.034 0.002 TYR T 40 PHE 0.025 0.001 PHE H 452 TRP 0.112 0.003 TRP A 667 HIS 0.007 0.001 HIS G 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00303 / 0.15 (44216) covalent geometry : angle 0.62980 / 0.33 (60871) hydrogen bonds : bond 0.04147 / 2.75 ( 2157) hydrogen bonds : angle 3.88857 / 2.80 ( 5922) metal coordination : bond 0.00916 / 0.38 ( 8) metal coordination : angle 1.83108 / 0.79 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1564 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1451 time to evaluate : 1.133 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: A 635 LYS cc_start: 0.8528 (tppt) cc_final: 0.7944 (tppt) REVERT: A 649 LYS cc_start: 0.5520 (mtmm) cc_final: 0.5222 (mtmm) REVERT: A 663 GLU cc_start: 0.7405 (mt-10) cc_final: 0.7118 (mp0) REVERT: A 686 LEU cc_start: 0.8384 (mt) cc_final: 0.8079 (mt) REVERT: A 714 LYS cc_start: 0.8333 (ttpp) cc_final: 0.7731 (ptmm) REVERT: A 742 TYR cc_start: 0.6448 (OUTLIER) cc_final: 0.5936 (m-80) REVERT: A 752 LYS cc_start: 0.7969 (pttp) cc_final: 0.7304 (ttpp) REVERT: A 755 LYS cc_start: 0.8779 (mttm) cc_final: 0.8364 (mptt) REVERT: A 766 ASN cc_start: 0.7889 (m110) cc_final: 0.7122 (p0) REVERT: A 779 GLN cc_start: 0.7022 (mt0) cc_final: 0.6498 (mp10) REVERT: A 788 LEU cc_start: 0.8241 (mt) cc_final: 0.7894 (mt) REVERT: A 789 MET cc_start: 0.7210 (mmp) cc_final: 0.6723 (mmp) REVERT: A 822 ASN cc_start: 0.8215 (t0) cc_final: 0.7881 (m-40) REVERT: A 827 LYS cc_start: 0.8499 (mtpt) cc_final: 0.8123 (mtpt) REVERT: A 828 ARG cc_start: 0.8401 (mtm110) cc_final: 0.8176 (mtm110) REVERT: A 851 LYS cc_start: 0.8104 (mmtp) cc_final: 0.7853 (mmtp) REVERT: A 860 ARG cc_start: 0.6641 (ptp-110) cc_final: 0.6325 (ptp-110) REVERT: A 899 LYS cc_start: 0.7764 (mtmt) cc_final: 0.7254 (mtmt) REVERT: A 966 ARG cc_start: 0.7139 (mtp85) cc_final: 0.6796 (mtp85) REVERT: A 968 ARG cc_start: 0.8040 (ttm-80) cc_final: 0.7194 (mtp85) REVERT: A 1902 GLU cc_start: 0.7301 (tp30) cc_final: 0.6635 (tm-30) REVERT: A 1909 GLU cc_start: 0.6880 (mt-10) cc_final: 0.6644 (tp30) REVERT: A 1948 PHE cc_start: 0.7608 (t80) cc_final: 0.7134 (t80) REVERT: A 1952 THR cc_start: 0.7862 (p) cc_final: 0.7349 (p) REVERT: A 1963 GLN cc_start: 0.8004 (tp40) cc_final: 0.7478 (tm-30) REVERT: A 1977 ILE cc_start: 0.8255 (mt) cc_final: 0.7967 (mm) REVERT: A 2002 ARG cc_start: 0.7847 (mtt90) cc_final: 0.7586 (mtm-85) REVERT: A 2019 ARG cc_start: 0.6993 (mtt180) cc_final: 0.6748 (mtt180) REVERT: A 2026 CYS cc_start: 0.7106 (m) cc_final: 0.6768 (m) REVERT: A 2029 ARG cc_start: 0.7413 (mmm-85) cc_final: 0.6998 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8023 (mt) cc_final: 0.7775 (tp) REVERT: A 2041 ASP cc_start: 0.7328 (m-30) cc_final: 0.7027 (m-30) REVERT: A 2048 LEU cc_start: 0.8507 (tp) cc_final: 0.8072 (mt) REVERT: A 2081 TYR cc_start: 0.7977 (t80) cc_final: 0.7613 (t80) REVERT: A 2101 LEU cc_start: 0.8402 (mt) cc_final: 0.8199 (mm) REVERT: B 133 MET cc_start: 0.5621 (mmt) cc_final: 0.5366 (mmt) REVERT: C 73 GLN cc_start: 0.7623 (mt0) cc_final: 0.7171 (mm-40) REVERT: C 112 ILE cc_start: 0.7898 (OUTLIER) cc_final: 0.7524 (pt) REVERT: C 193 LEU cc_start: 0.7947 (OUTLIER) cc_final: 0.7666 (mt) REVERT: C 220 MET cc_start: 0.7621 (mmt) cc_final: 0.7276 (mmt) REVERT: C 310 GLN cc_start: 0.8269 (mt0) cc_final: 0.7861 (mt0) REVERT: C 358 TYR cc_start: 0.7520 (t80) cc_final: 0.6909 (t80) REVERT: D 101 TYR cc_start: 0.7622 (t80) cc_final: 0.7396 (t80) REVERT: E 17 SER cc_start: 0.8595 (m) cc_final: 0.7800 (t) REVERT: E 37 SER cc_start: 0.8069 (m) cc_final: 0.7728 (p) REVERT: E 43 GLU cc_start: 0.6539 (mp0) cc_final: 0.5765 (mp0) REVERT: E 44 ASN cc_start: 0.7766 (t0) cc_final: 0.7060 (m-40) REVERT: E 47 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6798 (mp0) REVERT: E 105 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6781 (mt-10) REVERT: E 111 VAL cc_start: 0.7240 (t) cc_final: 0.6964 (p) REVERT: E 122 LEU cc_start: 0.8475 (tp) cc_final: 0.8015 (tp) REVERT: E 125 LYS cc_start: 0.8019 (mttt) cc_final: 0.7419 (mtmm) REVERT: E 130 VAL cc_start: 0.8247 (t) cc_final: 0.7892 (p) REVERT: E 132 GLU cc_start: 0.7368 (tt0) cc_final: 0.6819 (tt0) REVERT: E 168 LYS cc_start: 0.7718 (ttmt) cc_final: 0.7439 (mmmm) REVERT: E 177 PHE cc_start: 0.7967 (t80) cc_final: 0.7530 (t80) REVERT: E 180 LEU cc_start: 0.8183 (mt) cc_final: 0.7839 (mm) REVERT: E 182 LYS cc_start: 0.7575 (mmmt) cc_final: 0.7169 (mmtt) REVERT: E 189 ASP cc_start: 0.7576 (m-30) cc_final: 0.7258 (m-30) REVERT: E 190 VAL cc_start: 0.8196 (t) cc_final: 0.7845 (p) REVERT: E 209 TYR cc_start: 0.7844 (m-80) cc_final: 0.7602 (m-80) REVERT: E 229 HIS cc_start: 0.8054 (t70) cc_final: 0.7475 (t70) REVERT: E 231 LYS cc_start: 0.8137 (mttp) cc_final: 0.7560 (mttp) REVERT: E 232 LYS cc_start: 0.8165 (tptt) cc_final: 0.7868 (tptt) REVERT: E 245 VAL cc_start: 0.7886 (t) cc_final: 0.7603 (m) REVERT: E 247 ASN cc_start: 0.7999 (m110) cc_final: 0.7767 (m110) REVERT: E 249 ARG cc_start: 0.6885 (OUTLIER) cc_final: 0.6466 (mmt-90) REVERT: E 268 LYS cc_start: 0.8313 (mttt) cc_final: 0.8012 (mttp) REVERT: E 271 ILE cc_start: 0.7701 (mt) cc_final: 0.7457 (mm) REVERT: E 278 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6904 (mm-30) REVERT: E 287 ILE cc_start: 0.7608 (mt) cc_final: 0.7245 (mm) REVERT: E 303 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6636 (mm-30) REVERT: E 332 ASN cc_start: 0.8307 (p0) cc_final: 0.7910 (p0) REVERT: E 371 MET cc_start: 0.8122 (mtt) cc_final: 0.7574 (mtt) REVERT: E 372 LYS cc_start: 0.8561 (mtpt) cc_final: 0.8318 (mtpt) REVERT: E 384 ILE cc_start: 0.8404 (mt) cc_final: 0.7866 (tt) REVERT: E 439 ASP cc_start: 0.7163 (p0) cc_final: 0.6781 (p0) REVERT: F 18 ARG cc_start: 0.7960 (mmm-85) cc_final: 0.7373 (mtp85) REVERT: F 97 ASP cc_start: 0.7194 (m-30) cc_final: 0.6708 (t0) REVERT: F 101 THR cc_start: 0.7789 (m) cc_final: 0.7205 (p) REVERT: F 107 GLU cc_start: 0.6887 (mt-10) cc_final: 0.6611 (mt-10) REVERT: F 115 LYS cc_start: 0.7956 (mtmt) cc_final: 0.7634 (ptpt) REVERT: F 117 GLU cc_start: 0.6864 (tp30) cc_final: 0.6369 (tp30) REVERT: F 121 GLN cc_start: 0.8174 (mt0) cc_final: 0.7779 (mt0) REVERT: F 130 ARG cc_start: 0.7768 (ttm170) cc_final: 0.7123 (ttp80) REVERT: F 137 ILE cc_start: 0.7901 (OUTLIER) cc_final: 0.7520 (mt) REVERT: F 160 LYS cc_start: 0.7211 (ttpt) cc_final: 0.6696 (mmmt) REVERT: F 171 ILE cc_start: 0.8305 (mt) cc_final: 0.7981 (mm) REVERT: F 180 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7275 (mm-30) REVERT: F 184 LYS cc_start: 0.8187 (mmtm) cc_final: 0.7856 (mmtm) REVERT: F 188 GLN cc_start: 0.7516 (mt0) cc_final: 0.7109 (pt0) REVERT: F 202 ILE cc_start: 0.7885 (mt) cc_final: 0.7647 (mm) REVERT: F 207 ARG cc_start: 0.7365 (mtp85) cc_final: 0.6895 (mtp180) REVERT: F 216 ASP cc_start: 0.7012 (m-30) cc_final: 0.6613 (m-30) REVERT: F 246 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6889 (mt-10) REVERT: F 258 LEU cc_start: 0.7995 (mt) cc_final: 0.7666 (mt) REVERT: F 267 GLU cc_start: 0.7566 (mt-10) cc_final: 0.6717 (mt-10) REVERT: F 276 ILE cc_start: 0.7900 (mt) cc_final: 0.7601 (mt) REVERT: F 279 LYS cc_start: 0.7829 (tppp) cc_final: 0.7506 (tptp) REVERT: F 286 GLU cc_start: 0.6721 (mt-10) cc_final: 0.6461 (mt-10) REVERT: F 341 GLN cc_start: 0.7683 (mm-40) cc_final: 0.7183 (mt0) REVERT: F 368 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8041 (ttmt) REVERT: F 387 TYR cc_start: 0.8208 (m-80) cc_final: 0.7967 (m-80) REVERT: F 389 VAL cc_start: 0.7713 (t) cc_final: 0.7417 (p) REVERT: F 391 THR cc_start: 0.7956 (m) cc_final: 0.7209 (p) REVERT: F 392 ARG cc_start: 0.7681 (ttp-110) cc_final: 0.7180 (ptm-80) REVERT: F 420 GLU cc_start: 0.7281 (tt0) cc_final: 0.6747 (tt0) REVERT: F 422 GLN cc_start: 0.7657 (mm-40) cc_final: 0.6982 (mm-40) REVERT: F 434 LEU cc_start: 0.7305 (mp) cc_final: 0.6999 (mp) REVERT: F 435 ASP cc_start: 0.7240 (p0) cc_final: 0.6603 (p0) REVERT: F 437 SER cc_start: 0.8058 (m) cc_final: 0.7760 (p) REVERT: F 446 TYR cc_start: 0.5970 (m-80) cc_final: 0.5677 (m-80) REVERT: G 21 VAL cc_start: 0.8169 (t) cc_final: 0.7787 (m) REVERT: G 43 GLU cc_start: 0.6684 (mp0) cc_final: 0.6471 (mp0) REVERT: G 66 VAL cc_start: 0.8055 (t) cc_final: 0.7725 (m) REVERT: G 79 LEU cc_start: 0.7971 (mt) cc_final: 0.7596 (mt) REVERT: G 110 GLU cc_start: 0.7203 (tp30) cc_final: 0.6336 (tp30) REVERT: G 114 GLU cc_start: 0.7025 (mt-10) cc_final: 0.6498 (mt-10) REVERT: G 126 GLU cc_start: 0.7260 (mt-10) cc_final: 0.6632 (mt-10) REVERT: G 128 LYS cc_start: 0.8064 (tttt) cc_final: 0.7793 (ttmm) REVERT: G 129 GLU cc_start: 0.6899 (tt0) cc_final: 0.6460 (mt-10) REVERT: G 173 ASP cc_start: 0.7632 (t0) cc_final: 0.7299 (t0) REVERT: G 183 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7476 (mm-30) REVERT: G 194 GLU cc_start: 0.6706 (tp30) cc_final: 0.6148 (tp30) REVERT: G 206 CYS cc_start: 0.8385 (t) cc_final: 0.7617 (p) REVERT: G 209 TYR cc_start: 0.7273 (m-10) cc_final: 0.6878 (m-80) REVERT: G 212 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7247 (mm-30) REVERT: G 219 GLU cc_start: 0.7087 (tp30) cc_final: 0.6632 (tp30) REVERT: G 225 LYS cc_start: 0.8366 (mmpt) cc_final: 0.7965 (mmpt) REVERT: G 232 LYS cc_start: 0.8475 (mttt) cc_final: 0.7929 (mtmm) REVERT: G 237 ASP cc_start: 0.6562 (OUTLIER) cc_final: 0.6202 (m-30) REVERT: G 244 ASP cc_start: 0.7323 (m-30) cc_final: 0.6648 (m-30) REVERT: G 249 ARG cc_start: 0.7621 (mtp85) cc_final: 0.7281 (mtp85) REVERT: G 254 GLN cc_start: 0.7799 (mm-40) cc_final: 0.7299 (mm-40) REVERT: G 259 MET cc_start: 0.6622 (mmt) cc_final: 0.6322 (mmt) REVERT: G 265 LYS cc_start: 0.7718 (ttpt) cc_final: 0.7280 (ttpp) REVERT: G 274 LYS cc_start: 0.8493 (ttmm) cc_final: 0.7953 (ttmm) REVERT: G 289 GLN cc_start: 0.7712 (mt0) cc_final: 0.7485 (mt0) REVERT: G 323 ILE cc_start: 0.7978 (OUTLIER) cc_final: 0.7669 (mt) REVERT: G 326 ILE cc_start: 0.8002 (mt) cc_final: 0.7733 (tp) REVERT: G 356 ASP cc_start: 0.6920 (t0) cc_final: 0.6636 (t0) REVERT: G 370 GLU cc_start: 0.7596 (mt-10) cc_final: 0.6976 (mt-10) REVERT: G 372 LYS cc_start: 0.8095 (ttmt) cc_final: 0.7729 (ttpp) REVERT: G 378 ARG cc_start: 0.7930 (mmm160) cc_final: 0.7540 (mmm160) REVERT: G 381 THR cc_start: 0.8147 (m) cc_final: 0.7772 (p) REVERT: G 382 GLU cc_start: 0.7056 (mt-10) cc_final: 0.6720 (mt-10) REVERT: G 384 ILE cc_start: 0.8470 (mt) cc_final: 0.8003 (pt) REVERT: G 389 GLU cc_start: 0.7631 (pt0) cc_final: 0.7431 (pt0) REVERT: G 415 LEU cc_start: 0.7888 (mt) cc_final: 0.7590 (mt) REVERT: G 418 LYS cc_start: 0.8177 (mtpt) cc_final: 0.7865 (mtpt) REVERT: G 441 LYS cc_start: 0.8334 (mttt) cc_final: 0.7939 (mttp) REVERT: G 445 LYS cc_start: 0.7922 (mttm) cc_final: 0.7609 (mttm) REVERT: H 20 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6457 (mp0) REVERT: H 46 MET cc_start: 0.7175 (mtp) cc_final: 0.6808 (mtp) REVERT: H 53 ARG cc_start: 0.7839 (mtp180) cc_final: 0.7453 (mtp180) REVERT: H 71 ARG cc_start: 0.8105 (mmt90) cc_final: 0.7734 (mmm-85) REVERT: H 90 MET cc_start: 0.7593 (mtm) cc_final: 0.7329 (ttm) REVERT: H 98 THR cc_start: 0.8050 (m) cc_final: 0.7622 (p) REVERT: H 113 MET cc_start: 0.6735 (ptt) cc_final: 0.6377 (ptp) REVERT: H 133 GLU cc_start: 0.7301 (tt0) cc_final: 0.6811 (tt0) REVERT: H 136 GLU cc_start: 0.7181 (pm20) cc_final: 0.6818 (pm20) REVERT: H 146 GLN cc_start: 0.7558 (tm-30) cc_final: 0.7059 (tm-30) REVERT: H 163 LEU cc_start: 0.7779 (mt) cc_final: 0.7444 (mm) REVERT: H 167 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6861 (mp0) REVERT: H 177 LYS cc_start: 0.7980 (ptpt) cc_final: 0.7590 (ptpt) REVERT: H 197 LYS cc_start: 0.8497 (mtpt) cc_final: 0.7862 (ttmm) REVERT: H 232 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7927 (tp) REVERT: H 246 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7037 (mt-10) REVERT: H 248 ASP cc_start: 0.7322 (m-30) cc_final: 0.6769 (m-30) REVERT: H 249 VAL cc_start: 0.7920 (m) cc_final: 0.7353 (t) REVERT: H 274 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7125 (mt-10) REVERT: H 275 GLN cc_start: 0.7431 (mm110) cc_final: 0.7123 (mm110) REVERT: H 277 ASN cc_start: 0.7668 (m-40) cc_final: 0.7201 (m-40) REVERT: H 282 GLU cc_start: 0.6849 (mt-10) cc_final: 0.6433 (mm-30) REVERT: H 332 ILE cc_start: 0.8294 (mt) cc_final: 0.7984 (tt) REVERT: H 335 ILE cc_start: 0.7824 (mt) cc_final: 0.7467 (mt) REVERT: H 342 SER cc_start: 0.7239 (m) cc_final: 0.6828 (t) REVERT: H 369 GLN cc_start: 0.7666 (tp-100) cc_final: 0.7328 (tt0) REVERT: H 382 MET cc_start: 0.6959 (ttp) cc_final: 0.6631 (ttp) REVERT: H 385 ASP cc_start: 0.7809 (m-30) cc_final: 0.7539 (m-30) REVERT: H 416 ARG cc_start: 0.7527 (ptt90) cc_final: 0.6947 (ptt-90) REVERT: H 441 GLN cc_start: 0.7780 (mt0) cc_final: 0.7509 (mt0) REVERT: I 17 SER cc_start: 0.8179 (m) cc_final: 0.7427 (t) REVERT: I 49 CYS cc_start: 0.8267 (m) cc_final: 0.7602 (m) REVERT: I 54 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7092 (mm-30) REVERT: I 76 LYS cc_start: 0.7648 (mtmm) cc_final: 0.7322 (mttp) REVERT: I 79 LEU cc_start: 0.8505 (mt) cc_final: 0.8201 (mm) REVERT: I 89 SER cc_start: 0.7985 (m) cc_final: 0.7751 (t) REVERT: I 114 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6754 (mt-10) REVERT: I 118 ARG cc_start: 0.7324 (mtm-85) cc_final: 0.6889 (mtm-85) REVERT: I 138 LEU cc_start: 0.8459 (tp) cc_final: 0.8121 (tt) REVERT: I 142 GLU cc_start: 0.6736 (tm-30) cc_final: 0.6527 (tp30) REVERT: I 157 VAL cc_start: 0.8728 (t) cc_final: 0.8430 (m) REVERT: I 165 LYS cc_start: 0.8059 (mttm) cc_final: 0.7459 (mmmm) REVERT: I 167 THR cc_start: 0.7642 (m) cc_final: 0.7389 (p) REVERT: I 168 LYS cc_start: 0.7835 (tttp) cc_final: 0.7501 (mtpp) REVERT: I 170 LEU cc_start: 0.8034 (mt) cc_final: 0.7816 (mp) REVERT: I 176 ILE cc_start: 0.8343 (mt) cc_final: 0.7995 (mm) REVERT: I 182 LYS cc_start: 0.7909 (mttm) cc_final: 0.7455 (ttmm) REVERT: I 183 GLU cc_start: 0.7372 (mm-30) cc_final: 0.6982 (mm-30) REVERT: I 212 GLU cc_start: 0.7275 (pt0) cc_final: 0.6928 (pt0) REVERT: I 215 LEU cc_start: 0.8311 (tp) cc_final: 0.7949 (mt) REVERT: I 232 LYS cc_start: 0.7607 (tttp) cc_final: 0.7399 (ttmm) REVERT: I 262 GLN cc_start: 0.7842 (tt0) cc_final: 0.7451 (tp40) REVERT: I 267 LYS cc_start: 0.8199 (ttpp) cc_final: 0.7958 (ttpp) REVERT: I 278 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7515 (mm-30) REVERT: I 279 ILE cc_start: 0.8098 (mt) cc_final: 0.7787 (mm) REVERT: I 305 HIS cc_start: 0.8028 (p90) cc_final: 0.6762 (p-80) REVERT: I 311 CYS cc_start: 0.8044 (m) cc_final: 0.7410 (m) REVERT: I 333 ARG cc_start: 0.7633 (mmt-90) cc_final: 0.7377 (mmt-90) REVERT: I 339 ARG cc_start: 0.7700 (mmm160) cc_final: 0.7410 (mtp-110) REVERT: I 359 MET cc_start: 0.7499 (mtm) cc_final: 0.7263 (mtp) REVERT: I 389 GLU cc_start: 0.7465 (mp0) cc_final: 0.7040 (mp0) REVERT: I 399 THR cc_start: 0.8004 (m) cc_final: 0.7738 (p) REVERT: I 405 TYR cc_start: 0.7758 (t80) cc_final: 0.7088 (t80) REVERT: I 432 GLU cc_start: 0.7452 (tp30) cc_final: 0.7217 (tp30) REVERT: J 40 ARG cc_start: 0.7417 (mtt90) cc_final: 0.7167 (mtt90) REVERT: J 46 MET cc_start: 0.7357 (mmt) cc_final: 0.6601 (mmt) REVERT: J 81 THR cc_start: 0.7561 (OUTLIER) cc_final: 0.7146 (p) REVERT: J 83 LYS cc_start: 0.7971 (mtmm) cc_final: 0.7556 (mtmm) REVERT: J 88 MET cc_start: 0.7383 (mmp) cc_final: 0.6975 (mmm) REVERT: J 113 MET cc_start: 0.8325 (ptt) cc_final: 0.7974 (ptp) REVERT: J 144 GLU cc_start: 0.7425 (tt0) cc_final: 0.7055 (tt0) REVERT: J 164 LYS cc_start: 0.8463 (pttt) cc_final: 0.7796 (ttpp) REVERT: J 168 MET cc_start: 0.6915 (OUTLIER) cc_final: 0.6421 (ptt) REVERT: J 169 GLU cc_start: 0.7426 (tt0) cc_final: 0.6974 (tt0) REVERT: J 183 THR cc_start: 0.8086 (m) cc_final: 0.7715 (p) REVERT: J 201 LYS cc_start: 0.7780 (tttt) cc_final: 0.7576 (tttt) REVERT: J 269 LYS cc_start: 0.7845 (mmtp) cc_final: 0.7440 (mmtp) REVERT: J 279 LYS cc_start: 0.8347 (tppt) cc_final: 0.7627 (mmmt) REVERT: J 288 LYS cc_start: 0.8313 (mttm) cc_final: 0.8040 (mtmm) REVERT: J 303 MET cc_start: 0.7078 (mmp) cc_final: 0.6166 (mmm) REVERT: J 307 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6961 (mm-30) REVERT: J 334 ARG cc_start: 0.7653 (ttm-80) cc_final: 0.7425 (ttm-80) REVERT: J 336 ARG cc_start: 0.7952 (mtp180) cc_final: 0.7406 (mtm180) REVERT: J 404 GLN cc_start: 0.7798 (mt0) cc_final: 0.7405 (mt0) REVERT: J 416 ARG cc_start: 0.7680 (ptt90) cc_final: 0.7426 (ptt90) REVERT: J 420 GLU cc_start: 0.7374 (tt0) cc_final: 0.6763 (tt0) REVERT: J 422 GLN cc_start: 0.7886 (mm-40) cc_final: 0.7528 (mp-120) REVERT: J 427 LYS cc_start: 0.7705 (mttm) cc_final: 0.7450 (mmmm) REVERT: J 438 ARG cc_start: 0.7698 (mtm180) cc_final: 0.7123 (mtm180) REVERT: J 441 GLN cc_start: 0.7428 (mt0) cc_final: 0.7110 (mt0) REVERT: J 444 LYS cc_start: 0.7996 (mmmm) cc_final: 0.7608 (mmmm) REVERT: Q 36 LYS cc_start: 0.8486 (mmtp) cc_final: 0.8199 (mmtp) REVERT: Q 56 GLU cc_start: 0.7403 (tt0) cc_final: 0.6858 (mt-10) REVERT: Q 84 GLN cc_start: 0.7624 (tm130) cc_final: 0.7246 (tm-30) REVERT: R 56 SER cc_start: 0.8068 (t) cc_final: 0.7293 (p) REVERT: R 59 MET cc_start: 0.6750 (tpp) cc_final: 0.6408 (tpp) REVERT: R 61 ILE cc_start: 0.7749 (mt) cc_final: 0.7431 (mt) REVERT: R 62 MET cc_start: 0.6371 (mmm) cc_final: 0.6044 (mmm) REVERT: R 79 ARG cc_start: 0.7394 (mtm-85) cc_final: 0.6920 (ttm-80) REVERT: R 84 ASN cc_start: 0.8559 (m-40) cc_final: 0.8084 (m110) REVERT: R 85 LYS cc_start: 0.8314 (mtmm) cc_final: 0.7963 (mmmm) REVERT: R 90 THR cc_start: 0.8184 (m) cc_final: 0.7792 (p) REVERT: R 100 LEU cc_start: 0.8589 (mt) cc_final: 0.8275 (mt) REVERT: R 109 HIS cc_start: 0.8016 (m90) cc_final: 0.6765 (m-70) REVERT: R 113 GLU cc_start: 0.7416 (mm-30) cc_final: 0.7188 (mm-30) REVERT: S 54 VAL cc_start: 0.8820 (t) cc_final: 0.8611 (m) REVERT: S 82 HIS cc_start: 0.7361 (m-70) cc_final: 0.7109 (m-70) REVERT: S 87 VAL cc_start: 0.8518 (t) cc_final: 0.8193 (m) REVERT: S 93 LEU cc_start: 0.8439 (mt) cc_final: 0.8187 (mm) REVERT: S 95 LYS cc_start: 0.8370 (ttmt) cc_final: 0.8089 (ttmt) REVERT: T 43 LYS cc_start: 0.8734 (mttt) cc_final: 0.8352 (mtpp) REVERT: T 47 GLN cc_start: 0.7661 (mt0) cc_final: 0.7452 (mt0) REVERT: T 57 LYS cc_start: 0.8022 (mmmt) cc_final: 0.7743 (mtpp) REVERT: T 59 MET cc_start: 0.8212 (tpp) cc_final: 0.7772 (tpp) REVERT: T 95 GLN cc_start: 0.8635 (tt0) cc_final: 0.8269 (tp40) REVERT: T 96 THR cc_start: 0.8690 (m) cc_final: 0.8292 (p) REVERT: T 108 LYS cc_start: 0.7777 (mtmm) cc_final: 0.7340 (mtmm) REVERT: T 120 LYS cc_start: 0.8091 (tttp) cc_final: 0.7729 (ttmm) REVERT: U 78 PHE cc_start: 0.7777 (m-10) cc_final: 0.7551 (m-10) REVERT: U 90 MET cc_start: 0.6494 (mmm) cc_final: 0.6203 (mmm) REVERT: U 126 LEU cc_start: 0.8176 (tp) cc_final: 0.7861 (tp) REVERT: U 131 ARG cc_start: 0.7987 (ttm170) cc_final: 0.7628 (mtp85) REVERT: V 31 LYS cc_start: 0.7763 (mtmm) cc_final: 0.7457 (mtmm) REVERT: V 67 ARG cc_start: 0.7445 (ttm-80) cc_final: 0.7235 (ttm-80) REVERT: W 41 TYR cc_start: 0.7482 (m-80) cc_final: 0.6858 (m-10) REVERT: W 73 GLU cc_start: 0.8147 (tt0) cc_final: 0.6811 (tt0) REVERT: W 74 ILE cc_start: 0.8637 (mp) cc_final: 0.8416 (mp) REVERT: W 90 MET cc_start: 0.7612 (mmm) cc_final: 0.7410 (tmm) REVERT: W 96 SER cc_start: 0.8202 (p) cc_final: 0.7809 (m) REVERT: W 100 LEU cc_start: 0.7660 (mp) cc_final: 0.7459 (mm) REVERT: W 128 ARG cc_start: 0.8326 (mtp180) cc_final: 0.8019 (mtp-110) REVERT: X 25 ASN cc_start: 0.7892 (m110) cc_final: 0.6992 (m110) REVERT: X 30 THR cc_start: 0.8436 (OUTLIER) cc_final: 0.7893 (p) REVERT: X 66 ILE cc_start: 0.8821 (mt) cc_final: 0.8531 (mm) REVERT: X 73 THR cc_start: 0.7476 (m) cc_final: 0.6861 (m) REVERT: X 88 TYR cc_start: 0.8151 (m-10) cc_final: 0.7653 (m-80) outliers start: 113 outliers final: 80 residues processed: 1486 average time/residue: 0.2794 time to fit residues: 648.9880 Evaluate side-chains 1518 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1426 time to evaluate : 1.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain A residue 2178 LYS Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 196 ASP Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 306 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 326 MET Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 68 GLN Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 22 optimal weight: 0.5980 chunk 310 optimal weight: 0.8980 chunk 101 optimal weight: 0.7980 chunk 170 optimal weight: 1.9990 chunk 374 optimal weight: 1.9990 chunk 454 optimal weight: 1.9990 chunk 396 optimal weight: 0.8980 chunk 373 optimal weight: 0.0970 chunk 79 optimal weight: 5.9990 chunk 0 optimal weight: 40.0000 chunk 240 optimal weight: 2.9990 overall best weight: 0.6578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 753 ASN A2060 HIS ** A2099 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2181 ASN C 316 ASN E 115 ASN G 115 ASN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 GLN I 408 GLN ** I 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.120579 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3303 r_free = 0.3303 target = 0.101538 restraints weight = 78946.852| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.104676 restraints weight = 38880.595| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.106707 restraints weight = 22698.755| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.108071 restraints weight = 15150.390| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.108978 restraints weight = 11238.102| |-----------------------------------------------------------------------------| r_work (final): 0.3406 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7232 moved from start: 0.3271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 44224 Z= 0.146 Angle : 0.643 19.504 60880 Z= 0.336 Chirality : 0.044 0.337 6937 Planarity : 0.004 0.077 6837 Dihedral : 21.580 172.735 8214 Min Nonbonded Distance : 1.926 Molprobity Statistics. All-atom Clashscore : 10.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 2.42 % Allowed : 20.01 % Favored : 77.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.38 (0.12), residues: 4651 helix: 1.63 (0.11), residues: 2350 sheet: 0.35 (0.20), residues: 679 loop : 0.25 (0.16), residues: 1622 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG E 184 TYR 0.032 0.002 TYR T 40 PHE 0.026 0.001 PHE H 452 TRP 0.072 0.002 TRP A 689 HIS 0.007 0.001 HIS A2022 Details of bonding type rmsd/Z covalent geometry : bond 0.00308 / 0.15 (44216) covalent geometry : angle 0.64313 / 0.34 (60871) hydrogen bonds : bond 0.04167 / 2.76 ( 2157) hydrogen bonds : angle 3.91012 / 2.82 ( 5922) metal coordination : bond 0.00934 / 0.39 ( 8) metal coordination : angle 1.77958 / 0.78 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9302 Ramachandran restraints generated. 4651 Oldfield, 0 Emsley, 4651 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1543 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1445 time to evaluate : 1.454 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: A 635 LYS cc_start: 0.8532 (tppt) cc_final: 0.7933 (tppt) REVERT: A 649 LYS cc_start: 0.5696 (mtmm) cc_final: 0.5408 (mtmm) REVERT: A 686 LEU cc_start: 0.8392 (mt) cc_final: 0.8068 (mt) REVERT: A 714 LYS cc_start: 0.8380 (ttpp) cc_final: 0.7759 (ptmm) REVERT: A 742 TYR cc_start: 0.6445 (OUTLIER) cc_final: 0.5930 (m-80) REVERT: A 752 LYS cc_start: 0.7969 (pttp) cc_final: 0.7177 (ttpp) REVERT: A 755 LYS cc_start: 0.8780 (mttm) cc_final: 0.8431 (mptt) REVERT: A 766 ASN cc_start: 0.7894 (m110) cc_final: 0.7118 (p0) REVERT: A 779 GLN cc_start: 0.7059 (mt0) cc_final: 0.6492 (mp10) REVERT: A 788 LEU cc_start: 0.8241 (mt) cc_final: 0.7914 (mt) REVERT: A 789 MET cc_start: 0.7282 (mmp) cc_final: 0.6756 (mmp) REVERT: A 808 SER cc_start: 0.7751 (t) cc_final: 0.7450 (p) REVERT: A 822 ASN cc_start: 0.8169 (t0) cc_final: 0.7849 (m-40) REVERT: A 827 LYS cc_start: 0.8504 (mtpt) cc_final: 0.8120 (mtpt) REVERT: A 828 ARG cc_start: 0.8404 (mtm110) cc_final: 0.8176 (mtm110) REVERT: A 851 LYS cc_start: 0.8135 (mmtp) cc_final: 0.7851 (mmtp) REVERT: A 860 ARG cc_start: 0.6637 (ptp-110) cc_final: 0.6317 (ptp-110) REVERT: A 899 LYS cc_start: 0.7761 (mtmt) cc_final: 0.7286 (mtmt) REVERT: A 966 ARG cc_start: 0.7153 (mtp85) cc_final: 0.6800 (mtp85) REVERT: A 968 ARG cc_start: 0.8046 (ttm-80) cc_final: 0.7255 (mtp85) REVERT: A 1909 GLU cc_start: 0.6887 (mt-10) cc_final: 0.6639 (tp30) REVERT: A 1948 PHE cc_start: 0.7610 (t80) cc_final: 0.7125 (t80) REVERT: A 1952 THR cc_start: 0.7840 (p) cc_final: 0.7323 (p) REVERT: A 1963 GLN cc_start: 0.7999 (tp40) cc_final: 0.7483 (tm-30) REVERT: A 1977 ILE cc_start: 0.8255 (mt) cc_final: 0.7912 (mm) REVERT: A 2002 ARG cc_start: 0.7865 (mtt90) cc_final: 0.7579 (mtm-85) REVERT: A 2026 CYS cc_start: 0.7169 (m) cc_final: 0.6826 (m) REVERT: A 2029 ARG cc_start: 0.7423 (mmm-85) cc_final: 0.7042 (ttp-170) REVERT: A 2038 ILE cc_start: 0.8002 (mt) cc_final: 0.7686 (tp) REVERT: A 2041 ASP cc_start: 0.7329 (m-30) cc_final: 0.7026 (m-30) REVERT: A 2076 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6825 (mm-30) REVERT: A 2081 TYR cc_start: 0.7950 (t80) cc_final: 0.7546 (t80) REVERT: A 2101 LEU cc_start: 0.8394 (mt) cc_final: 0.8191 (mm) REVERT: A 2134 VAL cc_start: 0.8666 (t) cc_final: 0.8464 (p) REVERT: B 133 MET cc_start: 0.5607 (mmt) cc_final: 0.5366 (mmt) REVERT: C 4 LEU cc_start: 0.7563 (tp) cc_final: 0.7277 (tp) REVERT: C 73 GLN cc_start: 0.7564 (mt0) cc_final: 0.7147 (mm-40) REVERT: C 112 ILE cc_start: 0.7936 (OUTLIER) cc_final: 0.7545 (pt) REVERT: C 193 LEU cc_start: 0.7853 (OUTLIER) cc_final: 0.7544 (mt) REVERT: C 220 MET cc_start: 0.7617 (mmt) cc_final: 0.7266 (mmt) REVERT: C 266 GLN cc_start: 0.6616 (tp-100) cc_final: 0.6236 (tp-100) REVERT: C 310 GLN cc_start: 0.8223 (mt0) cc_final: 0.7645 (mt0) REVERT: C 332 ARG cc_start: 0.7710 (tpt-90) cc_final: 0.7336 (tpp-160) REVERT: C 358 TYR cc_start: 0.7545 (t80) cc_final: 0.6911 (t80) REVERT: D 100 ASN cc_start: 0.5392 (p0) cc_final: 0.5148 (p0) REVERT: E 17 SER cc_start: 0.8561 (m) cc_final: 0.7769 (t) REVERT: E 37 SER cc_start: 0.8055 (m) cc_final: 0.7700 (p) REVERT: E 43 GLU cc_start: 0.6530 (mp0) cc_final: 0.5784 (mp0) REVERT: E 44 ASN cc_start: 0.7760 (t0) cc_final: 0.7055 (m-40) REVERT: E 47 GLU cc_start: 0.7135 (mt-10) cc_final: 0.6791 (mp0) REVERT: E 59 LYS cc_start: 0.8303 (mtmt) cc_final: 0.7884 (mtpp) REVERT: E 90 LYS cc_start: 0.7750 (ttmt) cc_final: 0.7456 (ttmt) REVERT: E 96 MET cc_start: 0.6620 (ttp) cc_final: 0.6027 (ttp) REVERT: E 105 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6910 (mt-10) REVERT: E 107 LYS cc_start: 0.7530 (pttm) cc_final: 0.7291 (pttm) REVERT: E 122 LEU cc_start: 0.8483 (tp) cc_final: 0.8036 (tp) REVERT: E 123 ARG cc_start: 0.7408 (mtp85) cc_final: 0.7192 (mtp85) REVERT: E 125 LYS cc_start: 0.8027 (mttt) cc_final: 0.7412 (mtmm) REVERT: E 130 VAL cc_start: 0.8256 (t) cc_final: 0.7885 (p) REVERT: E 132 GLU cc_start: 0.7392 (tt0) cc_final: 0.6828 (tt0) REVERT: E 168 LYS cc_start: 0.7717 (ttmt) cc_final: 0.7361 (ttmt) REVERT: E 177 PHE cc_start: 0.7869 (t80) cc_final: 0.7536 (t80) REVERT: E 180 LEU cc_start: 0.8163 (mt) cc_final: 0.7826 (mm) REVERT: E 189 ASP cc_start: 0.7587 (m-30) cc_final: 0.7266 (m-30) REVERT: E 190 VAL cc_start: 0.8175 (t) cc_final: 0.7821 (p) REVERT: E 209 TYR cc_start: 0.7859 (m-80) cc_final: 0.7588 (m-80) REVERT: E 229 HIS cc_start: 0.8078 (t70) cc_final: 0.7458 (t70) REVERT: E 231 LYS cc_start: 0.8180 (mttp) cc_final: 0.7560 (mttp) REVERT: E 232 LYS cc_start: 0.8168 (tptt) cc_final: 0.7855 (tptt) REVERT: E 245 VAL cc_start: 0.7878 (t) cc_final: 0.7569 (m) REVERT: E 247 ASN cc_start: 0.8025 (m110) cc_final: 0.7755 (m110) REVERT: E 249 ARG cc_start: 0.6922 (OUTLIER) cc_final: 0.6452 (mmt-90) REVERT: E 268 LYS cc_start: 0.8321 (mttt) cc_final: 0.8000 (mtmm) REVERT: E 271 ILE cc_start: 0.7777 (mt) cc_final: 0.7472 (mm) REVERT: E 278 GLU cc_start: 0.7214 (mm-30) cc_final: 0.6917 (mm-30) REVERT: E 287 ILE cc_start: 0.7594 (mt) cc_final: 0.7235 (mm) REVERT: E 303 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6596 (mm-30) REVERT: E 332 ASN cc_start: 0.8300 (p0) cc_final: 0.7915 (p0) REVERT: E 361 ILE cc_start: 0.8486 (mt) cc_final: 0.8226 (mm) REVERT: E 371 MET cc_start: 0.8132 (mtt) cc_final: 0.7579 (mtt) REVERT: E 372 LYS cc_start: 0.8555 (mtpt) cc_final: 0.8305 (mtpt) REVERT: E 384 ILE cc_start: 0.8375 (mt) cc_final: 0.7864 (tt) REVERT: E 439 ASP cc_start: 0.7137 (p0) cc_final: 0.6733 (p0) REVERT: F 18 ARG cc_start: 0.7954 (mmm-85) cc_final: 0.7361 (mtp85) REVERT: F 40 ARG cc_start: 0.6562 (mtt90) cc_final: 0.6168 (mtt90) REVERT: F 97 ASP cc_start: 0.7203 (m-30) cc_final: 0.6721 (t0) REVERT: F 101 THR cc_start: 0.7781 (m) cc_final: 0.7184 (p) REVERT: F 107 GLU cc_start: 0.6887 (mt-10) cc_final: 0.6559 (mt-10) REVERT: F 115 LYS cc_start: 0.7947 (mtmt) cc_final: 0.7694 (ptpt) REVERT: F 117 GLU cc_start: 0.6868 (tp30) cc_final: 0.6402 (tp30) REVERT: F 121 GLN cc_start: 0.8154 (mt0) cc_final: 0.7781 (mt0) REVERT: F 130 ARG cc_start: 0.7709 (ttm170) cc_final: 0.7075 (ttp80) REVERT: F 137 ILE cc_start: 0.7880 (OUTLIER) cc_final: 0.7474 (mt) REVERT: F 160 LYS cc_start: 0.7192 (ttpt) cc_final: 0.6690 (mmmt) REVERT: F 171 ILE cc_start: 0.8312 (mt) cc_final: 0.8010 (mm) REVERT: F 180 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7269 (mm-30) REVERT: F 184 LYS cc_start: 0.8227 (mmtm) cc_final: 0.7871 (mmtm) REVERT: F 188 GLN cc_start: 0.7535 (mt0) cc_final: 0.7114 (pt0) REVERT: F 202 ILE cc_start: 0.7885 (mt) cc_final: 0.7649 (mm) REVERT: F 207 ARG cc_start: 0.7383 (mtp85) cc_final: 0.6913 (mtp180) REVERT: F 216 ASP cc_start: 0.7023 (m-30) cc_final: 0.6621 (m-30) REVERT: F 246 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6925 (mt-10) REVERT: F 258 LEU cc_start: 0.7980 (mt) cc_final: 0.7646 (mt) REVERT: F 267 GLU cc_start: 0.7567 (mt-10) cc_final: 0.6688 (mt-10) REVERT: F 276 ILE cc_start: 0.7899 (mt) cc_final: 0.7606 (mt) REVERT: F 279 LYS cc_start: 0.7823 (tppp) cc_final: 0.7508 (tptp) REVERT: F 286 GLU cc_start: 0.6740 (mt-10) cc_final: 0.6372 (mt-10) REVERT: F 300 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6775 (mt-10) REVERT: F 317 GLU cc_start: 0.6031 (mt-10) cc_final: 0.5779 (mt-10) REVERT: F 341 GLN cc_start: 0.7665 (mm-40) cc_final: 0.7198 (mt0) REVERT: F 368 LYS cc_start: 0.8438 (ttmt) cc_final: 0.8029 (ttmt) REVERT: F 387 TYR cc_start: 0.8195 (m-80) cc_final: 0.7958 (m-80) REVERT: F 389 VAL cc_start: 0.7725 (t) cc_final: 0.7408 (p) REVERT: F 391 THR cc_start: 0.7952 (m) cc_final: 0.7201 (p) REVERT: F 392 ARG cc_start: 0.7685 (ttp-110) cc_final: 0.7190 (ptm-80) REVERT: F 420 GLU cc_start: 0.7310 (tt0) cc_final: 0.6769 (tt0) REVERT: F 422 GLN cc_start: 0.7613 (mm-40) cc_final: 0.6996 (mm-40) REVERT: F 434 LEU cc_start: 0.7297 (mp) cc_final: 0.6992 (mp) REVERT: F 435 ASP cc_start: 0.7241 (p0) cc_final: 0.6583 (p0) REVERT: F 437 SER cc_start: 0.8038 (m) cc_final: 0.7803 (p) REVERT: F 446 TYR cc_start: 0.5970 (m-80) cc_final: 0.5691 (m-80) REVERT: G 21 VAL cc_start: 0.8164 (t) cc_final: 0.7785 (m) REVERT: G 43 GLU cc_start: 0.6687 (mp0) cc_final: 0.6469 (mp0) REVERT: G 66 VAL cc_start: 0.8033 (t) cc_final: 0.7696 (m) REVERT: G 79 LEU cc_start: 0.7958 (mt) cc_final: 0.7573 (mt) REVERT: G 110 GLU cc_start: 0.7237 (tp30) cc_final: 0.6355 (tp30) REVERT: G 114 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6530 (mt-10) REVERT: G 126 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6618 (mt-10) REVERT: G 128 LYS cc_start: 0.8067 (tttt) cc_final: 0.7798 (ttmm) REVERT: G 129 GLU cc_start: 0.6912 (tt0) cc_final: 0.6458 (mt-10) REVERT: G 132 GLU cc_start: 0.7179 (mt-10) cc_final: 0.6932 (mt-10) REVERT: G 152 LYS cc_start: 0.7492 (mtpp) cc_final: 0.7023 (mtpt) REVERT: G 183 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7425 (mm-30) REVERT: G 194 GLU cc_start: 0.6708 (tp30) cc_final: 0.6162 (tp30) REVERT: G 206 CYS cc_start: 0.8381 (t) cc_final: 0.7625 (p) REVERT: G 209 TYR cc_start: 0.7271 (m-10) cc_final: 0.6892 (m-80) REVERT: G 212 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7238 (mm-30) REVERT: G 219 GLU cc_start: 0.7083 (tp30) cc_final: 0.6596 (tp30) REVERT: G 225 LYS cc_start: 0.8350 (mmpt) cc_final: 0.7958 (mmpt) REVERT: G 232 LYS cc_start: 0.8473 (mttt) cc_final: 0.7926 (mtmm) REVERT: G 237 ASP cc_start: 0.6604 (OUTLIER) cc_final: 0.6184 (m-30) REVERT: G 244 ASP cc_start: 0.7292 (m-30) cc_final: 0.6631 (m-30) REVERT: G 249 ARG cc_start: 0.7620 (mtp85) cc_final: 0.7279 (mtp85) REVERT: G 254 GLN cc_start: 0.7802 (mm-40) cc_final: 0.7323 (mm-40) REVERT: G 259 MET cc_start: 0.6620 (mmt) cc_final: 0.6335 (mmt) REVERT: G 265 LYS cc_start: 0.7710 (ttpt) cc_final: 0.7286 (ttpp) REVERT: G 274 LYS cc_start: 0.8495 (ttmm) cc_final: 0.7967 (ttmm) REVERT: G 289 GLN cc_start: 0.7663 (mt0) cc_final: 0.7436 (mt0) REVERT: G 323 ILE cc_start: 0.7975 (OUTLIER) cc_final: 0.7649 (mt) REVERT: G 326 ILE cc_start: 0.8000 (mt) cc_final: 0.7721 (tp) REVERT: G 356 ASP cc_start: 0.6951 (t0) cc_final: 0.6628 (t0) REVERT: G 370 GLU cc_start: 0.7557 (mt-10) cc_final: 0.6982 (mt-10) REVERT: G 372 LYS cc_start: 0.8098 (ttmt) cc_final: 0.7730 (ttpp) REVERT: G 381 THR cc_start: 0.8124 (m) cc_final: 0.7753 (p) REVERT: G 382 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6838 (mt-10) REVERT: G 384 ILE cc_start: 0.8435 (mt) cc_final: 0.7942 (pt) REVERT: G 389 GLU cc_start: 0.7618 (pt0) cc_final: 0.7409 (pt0) REVERT: G 415 LEU cc_start: 0.7885 (mt) cc_final: 0.7607 (mt) REVERT: G 418 LYS cc_start: 0.8210 (mtpt) cc_final: 0.7896 (mtpt) REVERT: G 441 LYS cc_start: 0.8260 (mttt) cc_final: 0.7943 (mttp) REVERT: G 445 LYS cc_start: 0.7906 (mttm) cc_final: 0.7589 (mttm) REVERT: H 20 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6458 (mp0) REVERT: H 46 MET cc_start: 0.7176 (mtp) cc_final: 0.6852 (mtp) REVERT: H 53 ARG cc_start: 0.7843 (mtp180) cc_final: 0.7480 (mtp180) REVERT: H 71 ARG cc_start: 0.8043 (mmt90) cc_final: 0.7690 (mmm-85) REVERT: H 90 MET cc_start: 0.7622 (mtm) cc_final: 0.7356 (ttm) REVERT: H 98 THR cc_start: 0.8054 (m) cc_final: 0.7626 (p) REVERT: H 113 MET cc_start: 0.6736 (ptt) cc_final: 0.6375 (ptp) REVERT: H 133 GLU cc_start: 0.7320 (tt0) cc_final: 0.6786 (tt0) REVERT: H 136 GLU cc_start: 0.7191 (pm20) cc_final: 0.6827 (pm20) REVERT: H 146 GLN cc_start: 0.7568 (tm-30) cc_final: 0.7048 (tm-30) REVERT: H 163 LEU cc_start: 0.7791 (mt) cc_final: 0.7465 (mm) REVERT: H 167 GLU cc_start: 0.7375 (mt-10) cc_final: 0.6760 (mp0) REVERT: H 177 LYS cc_start: 0.7939 (ptpt) cc_final: 0.7480 (ptpt) REVERT: H 179 ILE cc_start: 0.8505 (mt) cc_final: 0.8095 (tp) REVERT: H 197 LYS cc_start: 0.8495 (mtpt) cc_final: 0.7829 (ttmm) REVERT: H 209 PHE cc_start: 0.8043 (t80) cc_final: 0.7542 (t80) REVERT: H 232 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7929 (tp) REVERT: H 246 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7180 (mt-10) REVERT: H 248 ASP cc_start: 0.7280 (m-30) cc_final: 0.6789 (m-30) REVERT: H 249 VAL cc_start: 0.7972 (m) cc_final: 0.7382 (t) REVERT: H 274 GLU cc_start: 0.7355 (mt-10) cc_final: 0.7136 (mt-10) REVERT: H 275 GLN cc_start: 0.7435 (mm110) cc_final: 0.7127 (mm110) REVERT: H 277 ASN cc_start: 0.7646 (m-40) cc_final: 0.7185 (m-40) REVERT: H 282 GLU cc_start: 0.6865 (mt-10) cc_final: 0.6474 (mm-30) REVERT: H 332 ILE cc_start: 0.8262 (mt) cc_final: 0.7986 (tt) REVERT: H 335 ILE cc_start: 0.7774 (mt) cc_final: 0.7513 (mt) REVERT: H 342 SER cc_start: 0.7205 (m) cc_final: 0.6802 (t) REVERT: H 344 HIS cc_start: 0.7829 (m-70) cc_final: 0.7601 (m170) REVERT: H 369 GLN cc_start: 0.7667 (tp-100) cc_final: 0.7324 (tt0) REVERT: H 382 MET cc_start: 0.6967 (ttp) cc_final: 0.6656 (ttp) REVERT: H 385 ASP cc_start: 0.7811 (m-30) cc_final: 0.7552 (m-30) REVERT: H 404 GLN cc_start: 0.7333 (mt0) cc_final: 0.7033 (mt0) REVERT: H 416 ARG cc_start: 0.7532 (ptt90) cc_final: 0.6964 (ptt-90) REVERT: H 441 GLN cc_start: 0.7790 (mt0) cc_final: 0.7533 (mt0) REVERT: I 17 SER cc_start: 0.8257 (m) cc_final: 0.7450 (t) REVERT: I 54 GLU cc_start: 0.7454 (mm-30) cc_final: 0.6984 (mm-30) REVERT: I 76 LYS cc_start: 0.7627 (mtmm) cc_final: 0.7068 (ptpt) REVERT: I 79 LEU cc_start: 0.8559 (mt) cc_final: 0.8272 (mm) REVERT: I 89 SER cc_start: 0.7973 (m) cc_final: 0.7749 (t) REVERT: I 114 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6797 (mt-10) REVERT: I 118 ARG cc_start: 0.7311 (mtm-85) cc_final: 0.6888 (mtm-85) REVERT: I 142 GLU cc_start: 0.6847 (tm-30) cc_final: 0.6532 (tp30) REVERT: I 157 VAL cc_start: 0.8731 (t) cc_final: 0.8506 (m) REVERT: I 165 LYS cc_start: 0.8063 (mttm) cc_final: 0.7451 (mmmm) REVERT: I 167 THR cc_start: 0.7650 (m) cc_final: 0.7390 (p) REVERT: I 168 LYS cc_start: 0.7845 (tttp) cc_final: 0.7474 (mtpp) REVERT: I 176 ILE cc_start: 0.8366 (mt) cc_final: 0.7984 (mm) REVERT: I 182 LYS cc_start: 0.7912 (mttm) cc_final: 0.7467 (ttmm) REVERT: I 183 GLU cc_start: 0.7341 (mm-30) cc_final: 0.6994 (mm-30) REVERT: I 212 GLU cc_start: 0.7296 (pt0) cc_final: 0.6931 (pt0) REVERT: I 215 LEU cc_start: 0.8312 (tp) cc_final: 0.7944 (mt) REVERT: I 232 LYS cc_start: 0.7575 (tttp) cc_final: 0.7358 (ttmm) REVERT: I 262 GLN cc_start: 0.7810 (tt0) cc_final: 0.7428 (tp40) REVERT: I 267 LYS cc_start: 0.8206 (ttpp) cc_final: 0.7947 (ttpp) REVERT: I 278 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7524 (mm-30) REVERT: I 279 ILE cc_start: 0.8085 (mt) cc_final: 0.7778 (mm) REVERT: I 305 HIS cc_start: 0.8046 (p90) cc_final: 0.6694 (p-80) REVERT: I 311 CYS cc_start: 0.8047 (m) cc_final: 0.7393 (m) REVERT: I 333 ARG cc_start: 0.7654 (mmt-90) cc_final: 0.7443 (mmt-90) REVERT: I 339 ARG cc_start: 0.7749 (mmm160) cc_final: 0.7458 (mtp-110) REVERT: I 342 GLU cc_start: 0.6863 (pm20) cc_final: 0.6558 (pm20) REVERT: I 359 MET cc_start: 0.7516 (mtm) cc_final: 0.7258 (mtp) REVERT: I 399 THR cc_start: 0.8013 (m) cc_final: 0.7717 (p) REVERT: I 405 TYR cc_start: 0.7775 (t80) cc_final: 0.7073 (t80) REVERT: I 427 LYS cc_start: 0.8645 (tttp) cc_final: 0.8256 (tppt) REVERT: I 432 GLU cc_start: 0.7486 (tp30) cc_final: 0.7278 (tp30) REVERT: J 40 ARG cc_start: 0.7391 (mtt90) cc_final: 0.7136 (mtt90) REVERT: J 46 MET cc_start: 0.7403 (mmt) cc_final: 0.6658 (mmt) REVERT: J 81 THR cc_start: 0.7558 (OUTLIER) cc_final: 0.7081 (p) REVERT: J 83 LYS cc_start: 0.7977 (mtmm) cc_final: 0.7448 (mtmm) REVERT: J 88 MET cc_start: 0.7384 (mmp) cc_final: 0.6960 (mmm) REVERT: J 90 MET cc_start: 0.7816 (mtm) cc_final: 0.7610 (mtm) REVERT: J 113 MET cc_start: 0.8311 (ptt) cc_final: 0.7953 (ptp) REVERT: J 144 GLU cc_start: 0.7434 (tt0) cc_final: 0.7063 (tt0) REVERT: J 164 LYS cc_start: 0.8468 (pttt) cc_final: 0.7809 (ttpp) REVERT: J 168 MET cc_start: 0.6901 (OUTLIER) cc_final: 0.6397 (ptt) REVERT: J 169 GLU cc_start: 0.7444 (tt0) cc_final: 0.6990 (tt0) REVERT: J 201 LYS cc_start: 0.7829 (tttt) cc_final: 0.7592 (tttt) REVERT: J 269 LYS cc_start: 0.7870 (mmtp) cc_final: 0.7439 (mmtp) REVERT: J 279 LYS cc_start: 0.8331 (tppt) cc_final: 0.7635 (mmmt) REVERT: J 288 LYS cc_start: 0.8308 (mttm) cc_final: 0.8035 (mtmm) REVERT: J 303 MET cc_start: 0.7073 (mmp) cc_final: 0.6498 (mmm) REVERT: J 305 ASP cc_start: 0.7858 (p0) cc_final: 0.7623 (p0) REVERT: J 307 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6835 (mm-30) REVERT: J 334 ARG cc_start: 0.7660 (ttm-80) cc_final: 0.7430 (ttm-80) REVERT: J 336 ARG cc_start: 0.7961 (mtp180) cc_final: 0.7739 (mtm180) REVERT: J 362 TYR cc_start: 0.8242 (m-80) cc_final: 0.7695 (m-80) REVERT: J 404 GLN cc_start: 0.7764 (mt0) cc_final: 0.7362 (mt0) REVERT: J 416 ARG cc_start: 0.7687 (ptt90) cc_final: 0.7204 (ptt-90) REVERT: J 420 GLU cc_start: 0.7375 (tt0) cc_final: 0.6802 (tt0) REVERT: J 422 GLN cc_start: 0.7876 (mm-40) cc_final: 0.7499 (mp-120) REVERT: J 427 LYS cc_start: 0.7654 (mttm) cc_final: 0.7401 (mmmm) REVERT: J 438 ARG cc_start: 0.7713 (mtm180) cc_final: 0.7150 (mtm180) REVERT: J 441 GLN cc_start: 0.7446 (mt0) cc_final: 0.7116 (mt0) REVERT: J 444 LYS cc_start: 0.7761 (mmmm) cc_final: 0.7491 (mmmm) REVERT: Q 36 LYS cc_start: 0.8485 (mmtp) cc_final: 0.8201 (mmtp) REVERT: Q 56 GLU cc_start: 0.7389 (tt0) cc_final: 0.6858 (mt-10) REVERT: Q 84 GLN cc_start: 0.7617 (tm130) cc_final: 0.7242 (tm-30) REVERT: R 56 SER cc_start: 0.8074 (t) cc_final: 0.7295 (p) REVERT: R 59 MET cc_start: 0.6742 (tpp) cc_final: 0.6395 (tpp) REVERT: R 61 ILE cc_start: 0.7732 (mt) cc_final: 0.7405 (mt) REVERT: R 62 MET cc_start: 0.6385 (mmm) cc_final: 0.6061 (mmm) REVERT: R 79 ARG cc_start: 0.7396 (mtm-85) cc_final: 0.6959 (ttm-80) REVERT: R 84 ASN cc_start: 0.8542 (m-40) cc_final: 0.7956 (m110) REVERT: R 90 THR cc_start: 0.8170 (m) cc_final: 0.7786 (p) REVERT: R 100 LEU cc_start: 0.8640 (mt) cc_final: 0.8305 (mm) REVERT: R 109 HIS cc_start: 0.8031 (m90) cc_final: 0.6810 (m-70) REVERT: R 113 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7175 (mm-30) REVERT: S 54 VAL cc_start: 0.8824 (t) cc_final: 0.8613 (m) REVERT: S 82 HIS cc_start: 0.7355 (m-70) cc_final: 0.7098 (m-70) REVERT: S 87 VAL cc_start: 0.8508 (t) cc_final: 0.8173 (m) REVERT: S 93 LEU cc_start: 0.8435 (mt) cc_final: 0.8186 (mm) REVERT: S 95 LYS cc_start: 0.8379 (ttmt) cc_final: 0.8092 (ttmt) REVERT: T 43 LYS cc_start: 0.8749 (mttt) cc_final: 0.8360 (mttp) REVERT: T 57 LYS cc_start: 0.8019 (mmmt) cc_final: 0.7756 (mtpp) REVERT: T 59 MET cc_start: 0.8212 (tpp) cc_final: 0.7898 (tpp) REVERT: T 76 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7344 (mm-30) REVERT: T 95 GLN cc_start: 0.8657 (tt0) cc_final: 0.8221 (tp40) REVERT: T 96 THR cc_start: 0.8669 (m) cc_final: 0.8273 (p) REVERT: T 120 LYS cc_start: 0.8011 (tttp) cc_final: 0.7653 (ttmm) REVERT: U 90 MET cc_start: 0.6434 (mmm) cc_final: 0.6119 (mmm) REVERT: U 126 LEU cc_start: 0.8176 (tp) cc_final: 0.7864 (tp) REVERT: U 131 ARG cc_start: 0.8005 (ttm170) cc_final: 0.7638 (mtp85) REVERT: V 31 LYS cc_start: 0.7709 (mtmm) cc_final: 0.7395 (mtmm) REVERT: V 92 ARG cc_start: 0.8505 (ptm-80) cc_final: 0.8249 (ptm-80) REVERT: W 41 TYR cc_start: 0.7333 (m-80) cc_final: 0.6869 (m-10) REVERT: W 73 GLU cc_start: 0.8133 (tt0) cc_final: 0.6818 (tt0) REVERT: W 74 ILE cc_start: 0.8648 (mt) cc_final: 0.8408 (mp) REVERT: W 96 SER cc_start: 0.8196 (p) cc_final: 0.7806 (m) REVERT: W 100 LEU cc_start: 0.7650 (mp) cc_final: 0.7445 (mm) REVERT: W 128 ARG cc_start: 0.8337 (mtp180) cc_final: 0.8026 (mtp-110) REVERT: X 25 ASN cc_start: 0.7895 (m110) cc_final: 0.7000 (m110) REVERT: X 30 THR cc_start: 0.8440 (OUTLIER) cc_final: 0.7896 (p) REVERT: X 66 ILE cc_start: 0.8743 (mt) cc_final: 0.8489 (mm) REVERT: X 73 THR cc_start: 0.7206 (m) cc_final: 0.6859 (m) REVERT: X 88 TYR cc_start: 0.8083 (m-10) cc_final: 0.7608 (m-80) outliers start: 98 outliers final: 79 residues processed: 1473 average time/residue: 0.2865 time to fit residues: 658.9567 Evaluate side-chains 1497 residues out of total 4047 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1406 time to evaluate : 1.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1898 SER Chi-restraints excluded: chain A residue 1991 HIS Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2093 THR Chi-restraints excluded: chain A residue 2177 LEU Chi-restraints excluded: chain B residue 219 VAL Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 195 VAL Chi-restraints excluded: chain C residue 235 ASP Chi-restraints excluded: chain C residue 249 CYS Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 365 LEU Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 326 MET Chi-restraints excluded: chain F residue 395 LEU Chi-restraints excluded: chain F residue 417 LYS Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 170 LEU Chi-restraints excluded: chain G residue 186 GLU Chi-restraints excluded: chain G residue 215 LEU Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 237 ASP Chi-restraints excluded: chain G residue 293 GLU Chi-restraints excluded: chain G residue 323 ILE Chi-restraints excluded: chain G residue 346 SER Chi-restraints excluded: chain G residue 392 ASN Chi-restraints excluded: chain G residue 396 GLU Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 168 MET Chi-restraints excluded: chain H residue 192 VAL Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 435 ASP Chi-restraints excluded: chain H residue 443 MET Chi-restraints excluded: chain I residue 90 LYS Chi-restraints excluded: chain I residue 96 MET Chi-restraints excluded: chain I residue 97 VAL Chi-restraints excluded: chain I residue 106 ILE Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 260 MET Chi-restraints excluded: chain I residue 309 ILE Chi-restraints excluded: chain I residue 364 MET Chi-restraints excluded: chain I residue 403 LEU Chi-restraints excluded: chain I residue 439 ASP Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain J residue 65 GLU Chi-restraints excluded: chain J residue 81 THR Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 168 MET Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 326 MET Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 410 SER Chi-restraints excluded: chain J residue 414 ARG Chi-restraints excluded: chain J residue 426 ILE Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 33 LEU Chi-restraints excluded: chain Q residue 65 LEU Chi-restraints excluded: chain R residue 67 ASN Chi-restraints excluded: chain R residue 91 SER Chi-restraints excluded: chain R residue 111 VAL Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 69 ARG Chi-restraints excluded: chain U residue 82 LEU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 68 GLN Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 86 VAL Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 488 random chunks: chunk 58 optimal weight: 0.7980 chunk 165 optimal weight: 3.9990 chunk 62 optimal weight: 6.9990 chunk 279 optimal weight: 2.9990 chunk 380 optimal weight: 0.0980 chunk 175 optimal weight: 0.7980 chunk 184 optimal weight: 3.9990 chunk 254 optimal weight: 0.0060 chunk 8 optimal weight: 0.1980 chunk 338 optimal weight: 3.9990 chunk 419 optimal weight: 0.6980 overall best weight: 0.3596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2084 HIS A2099 GLN ** A2149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 115 ASN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 GLN H 121 GLN H 404 GLN ** I 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 GLN ** I 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN U 108 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.121650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.102655 restraints weight = 79179.915| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.105815 restraints weight = 38854.511| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.107849 restraints weight = 22618.055| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.109220 restraints weight = 15064.165| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.110133 restraints weight = 11148.014| |-----------------------------------------------------------------------------| r_work (final): 0.3421 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7214 moved from start: 0.3383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 44224 Z= 0.129 Angle : 0.639 19.058 60880 Z= 0.333 Chirality : 0.043 0.294 6937 Planarity : 0.004 0.073 6837 Dihedral : 21.557 174.758 8214 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 10.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 2.30 % Allowed : 20.31 % Favored : 77.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.39 (0.12), residues: 4651 helix: 1.64 (0.11), residues: 2347 sheet: 0.38 (0.20), residues: 680 loop : 0.25 (0.16), residues: 1624 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG H 334 TYR 0.032 0.001 TYR C 382 PHE 0.025 0.001 PHE H 452 TRP 0.075 0.002 TRP A 689 HIS 0.010 0.001 HIS A2060 Details of bonding type rmsd/Z covalent geometry : bond 0.00272 / 0.13 (44216) covalent geometry : angle 0.63887 / 0.33 (60871) hydrogen bonds : bond 0.04006 / 2.65 ( 2157) hydrogen bonds : angle 3.87885 / 2.79 ( 5922) metal coordination : bond 0.00557 / 0.23 ( 8) metal coordination : angle 1.65552 / 0.74 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11688.94 seconds wall clock time: 200 minutes 43.08 seconds (12043.08 seconds total)